#------------------------------------------------------------------------------
#$Date: 2022-09-01 05:10:09 +0300 (Thu, 01 Sep 2022) $
#$Revision: 277534 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/41/2244156.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2244156
loop_
_publ_author_name
'Bettinger, Reuben T.'
'Squattrito, Philip J.'
'Aulakh, Darpandeep'
'Gianopoulos, Christopher G.'
_publ_section_title
;
Crystal structures of two new divalent transition-metal salts of
carboxybenzenesulfonate anions
;
_journal_coeditor_code MW2190
_journal_issue 9
_journal_name_full 'Acta Crystallographica Section E'
_journal_page_first 961
_journal_page_last 965
_journal_paper_doi 10.1107/S2056989022008295
_journal_volume 78
_journal_year 2022
_chemical_formula_iupac '[Co (H2 O1)6] (C7 H5 O5 S)2, 2H2 O'
_chemical_formula_moiety 'Co H12 O6 2+, 2(C7 H5 O5 S -), 2(H2 O)'
_chemical_formula_sum 'C14 H26 Co O18 S2'
_chemical_formula_weight 605.40
_chemical_name_common
;
Hexaaquacobalt(II) bis(3-carboxy-4-hydroxybenzenesulfonate) dihydrate
;
_space_group_crystal_system triclinic
_space_group_IT_number 2
_space_group_name_Hall '-P 1'
_space_group_name_H-M_alt 'P -1'
_atom_sites_solution_hydrogens difmap
_atom_sites_solution_primary dual
_atom_sites_solution_secondary difmap
_audit_creation_method SHELXL-2018/3
_cell_angle_alpha 91.107(2)
_cell_angle_beta 90.401(2)
_cell_angle_gamma 117.5832(19)
_cell_formula_units_Z 1
_cell_length_a 6.7774(11)
_cell_length_b 6.9866(11)
_cell_length_c 13.721(2)
_cell_measurement_reflns_used 4422
_cell_measurement_temperature 150(2)
_cell_measurement_theta_max 28.33
_cell_measurement_theta_min 2.97
_cell_volume 575.66(16)
_computing_cell_refinement 'SAINT (Bruker, 2015)'
_computing_data_collection 'APEX3 (Bruker, 2015)'
_computing_data_reduction 'SAINT (Bruker, 2015)'
_computing_molecular_graphics 'CrystalMaker (Palmer, 2014)'
_computing_structure_refinement 'SHELXL2018/3 (Sheldrick, 2015b)'
_computing_structure_solution 'SHELXT2014/5 (Sheldrick, 2015a)'
_diffrn_ambient_temperature 150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type 'Bruker Duo with APEXII CCD'
_diffrn_measurement_method '\w scans'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0200
_diffrn_reflns_av_unetI/netI 0.0223
_diffrn_reflns_limit_h_max 9
_diffrn_reflns_limit_h_min -9
_diffrn_reflns_limit_k_max 9
_diffrn_reflns_limit_k_min -9
_diffrn_reflns_limit_l_max 18
_diffrn_reflns_limit_l_min -18
_diffrn_reflns_number 8197
_diffrn_reflns_theta_full 26.000
_diffrn_reflns_theta_max 28.371
_diffrn_reflns_theta_min 2.970
_diffrn_source 'fine focus sealed tube'
_exptl_absorpt_coefficient_mu 1.014
_exptl_absorpt_correction_T_max 0.7457
_exptl_absorpt_correction_T_min 0.6884
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details '(SADABS; Krause et al., 2015)'
_exptl_crystal_colour red-pink
_exptl_crystal_density_diffrn 1.746
_exptl_crystal_description plate
_exptl_crystal_F_000 313
_exptl_crystal_size_max 0.300
_exptl_crystal_size_mid 0.140
_exptl_crystal_size_min 0.080
_refine_diff_density_max 0.406
_refine_diff_density_min -0.426
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.049
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 196
_refine_ls_number_reflns 2881
_refine_ls_number_restraints 9
_refine_ls_restrained_S_all 1.048
_refine_ls_R_factor_all 0.0286
_refine_ls_R_factor_gt 0.0239
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0300P)^2^+0.2552P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0595
_refine_ls_wR_factor_ref 0.0619
_reflns_number_gt 2578
_reflns_number_total 2881
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file mw2190sup1.cif
_cod_data_source_block II
_cod_database_code 2244156
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_hkl_file
;
-1 0 0 0.90 0.70
-1 0 0 0.00 0.50
1 0 0 0.70 0.60
1 0 0 1.30 0.70
-2 0 0 499.65 8.00
-2 0 0 482.85 9.00
2 0 0 484.35 9.00
2 0 0 500.85 8.50
-3 0 0 2567.64 39.40
-3 0 0 2615.74 37.70
3 0 0 2579.74 39.60
3 0 0 2639.14 38.50
-4 0 0 179.78 6.00
-4 0 0 181.78 4.50
4 0 0 169.18 5.00
4 0 0 178.18 6.00
-5 0 0 11.40 2.50
5 0 0 8.00 2.30
5 0 0 12.00 2.10
-6 0 0 19.80 3.30
6 0 0 19.50 3.30
-7 0 0 -3.40 2.10
7 0 0 -1.90 2.10
-8 0 0 66.09 6.70
8 0 0 62.89 6.30
8 -1 0 162.88 8.30
-8 1 0 154.08 8.20
7 -1 0 265.77 9.60
-7 1 0 263.67 9.70
6 -1 0 6.10 2.20
6 -1 0 7.70 2.20
-6 1 0 11.50 2.80
5 -1 0 201.88 6.70
5 -1 0 195.78 6.20
-5 1 0 196.78 6.80
4 -1 0 426.36 9.20
4 -1 0 422.46 9.50
-4 1 0 418.96 7.50
-4 1 0 435.26 9.70
3 -1 0 124.69 4.00
3 -1 0 120.99 3.90
-3 1 0 122.89 2.90
-3 1 0 120.19 4.00
2 -1 0 2681.73 38.30
2 -1 0 2687.23 38.70
-2 1 0 2648.44 37.50
-2 1 0 2587.84 38.60
1 -1 0 15.50 0.80
1 -1 0 16.90 1.30
-1 1 0 14.10 1.10
-1 1 0 13.20 1.00
0 -1 0 109.59 2.10
0 -1 0 105.99 2.60
0 1 0 108.89 2.20
-1 -1 0 6324.37 90.99
1 1 0 6587.74 89.39
1 1 0 5983.20 88.29
1 1 0 6168.98 89.69
-2 -1 0 355.36 7.10
2 1 0 363.36 7.70
2 1 0 357.06 7.70
2 1 0 371.16 6.50
-3 -1 0 1.10 1.10
-3 -1 0 3.20 1.40
3 1 0 0.90 1.40
3 1 0 1.40 1.00
-4 -1 0 1783.92 27.80
-4 -1 0 1821.82 30.10
4 1 0 1720.53 30.10
4 1 0 1757.92 27.60
-5 -1 0 26.20 3.60
5 1 0 31.00 4.00
-6 -1 0 9.90 3.00
6 1 0 10.10 2.90
-7 -1 0 105.59 6.70
7 1 0 110.59 7.20
8 -2 0 -2.80 4.20
8 -2 0 0.80 2.30
-8 2 0 3.10 2.70
7 -2 0 59.89 4.70
7 -2 0 56.29 4.50
-7 2 0 46.40 4.70
6 -2 0 411.46 10.60
6 -2 0 403.36 10.50
-6 2 0 394.66 10.90
5 -2 0 40.50 3.30
5 -2 0 44.50 3.10
-5 2 0 42.70 2.00
-5 2 0 42.10 3.70
4 -2 0 446.86 9.20
4 -2 0 455.75 9.90
-4 2 0 454.95 9.90
-4 2 0 436.36 7.90
3 -2 0 3.50 1.30
3 -2 0 6.60 1.20
-3 2 0 6.80 1.60
-3 2 0 7.50 1.10
2 -2 0 77.19 2.00
2 -2 0 84.69 3.20
-2 2 0 74.59 2.50
-2 2 0 75.79 3.00
1 -2 0 931.41 14.50
-1 2 0 912.91 14.80
-1 2 0 920.51 13.20
0 -2 0 1126.89 17.00
0 -2 0 1154.48 18.20
0 2 0 1150.78 17.30
0 2 0 1131.89 18.10
-1 -2 0 594.24 11.10
1 2 0 623.74 11.30
1 2 0 604.94 11.00
1 2 0 621.54 9.60
-2 -2 0 448.16 9.20
2 2 0 463.85 7.80
2 2 0 453.35 9.80
2 2 0 453.05 9.80
-3 -2 0 112.69 4.90
-3 -2 0 98.39 4.00
3 2 0 94.49 3.10
3 2 0 90.79 4.40
-4 -2 0 7.70 1.90
-4 -2 0 11.60 2.70
4 2 0 5.10 2.10
-5 -2 0 158.58 7.30
5 2 0 150.68 7.10
-6 -2 0 19.90 3.80
6 2 0 18.60 3.50
8 -3 0 172.68 7.70
8 -3 0 188.98 8.20
-8 3 0 182.78 8.60
7 -3 0 30.60 3.70
7 -3 0 41.30 4.50
-7 3 0 33.70 4.40
6 -3 0 7.70 2.20
6 -3 0 6.80 1.90
-6 3 0 7.80 2.40
5 -3 0 143.19 4.80
5 -3 0 144.09 5.70
-5 3 0 143.89 5.70
-5 3 0 137.39 3.90
4 -3 0 825.72 15.70
4 -3 0 830.22 14.00
-4 3 0 818.52 13.90
-4 3 0 827.62 15.60
3 -3 0 29.90 2.70
3 -3 0 25.80 1.40
-3 3 0 31.00 2.70
-3 3 0 27.60 2.00
2 -3 0 3.90 1.20
-2 3 0 5.40 0.50
-2 3 0 4.10 1.30
-2 3 0 3.60 1.30
1 -3 0 3.30 1.10
-1 3 0 4.80 1.50
-1 3 0 4.80 0.80
-1 3 0 3.20 1.20
0 -3 0 3220.68 47.00
0 -3 0 3341.67 49.10
0 3 0 3311.17 47.50
0 3 0 3229.48 48.80
-1 -3 0 176.58 5.60
-1 -3 0 181.48 3.90
1 3 0 173.68 5.20
1 3 0 177.68 5.70
-2 -3 0 23.50 2.60
2 3 0 17.70 2.50
2 3 0 25.00 2.80
-3 -3 0 94.69 4.60
3 3 0 86.29 4.80
3 3 0 89.79 5.00
-4 -3 0 140.19 6.70
-4 -3 0 156.58 6.10
4 3 0 160.38 7.20
-5 -3 0 38.70 4.60
5 3 0 36.40 4.90
-6 -3 0 5.00 3.20
6 3 0 0.30 2.60
9 -4 0 13.20 3.80
-9 4 0 13.30 3.90
8 -4 0 13.30 3.20
-8 4 0 7.30 3.00
7 -4 0 184.98 6.70
7 -4 0 178.38 7.80
-7 4 0 166.98 7.70
6 -4 0 98.99 4.30
6 -4 0 109.79 5.70
-6 4 0 92.69 5.40
5 -4 0 2.30 1.20
5 -4 0 2.80 2.00
-5 4 0 -0.10 1.50
-5 4 0 2.60 1.30
4 -4 0 3.80 1.80
-4 4 0 3.40 1.80
-4 4 0 1.50 0.80
-4 4 0 3.00 1.30
3 -4 0 496.25 10.60
-3 4 0 480.75 10.10
-3 4 0 483.75 10.60
2 -4 0 60.89 3.10
-2 4 0 59.09 1.50
-2 4 0 54.99 3.20
-2 4 0 61.59 3.30
1 -4 0 854.51 16.20
1 -4 0 851.81 14.70
-1 4 0 881.11 16.10
-1 4 0 849.72 13.70
0 -4 0 615.24 13.00
0 -4 0 618.94 10.90
0 4 0 612.14 11.40
0 4 0 617.44 12.70
-1 -4 0 10.30 1.20
-1 -4 0 7.80 2.00
1 4 0 13.30 2.30
1 4 0 8.80 1.80
-2 -4 0 847.72 17.00
2 4 0 838.72 17.00
2 4 0 838.42 17.40
-3 -4 0 179.98 7.10
3 4 0 185.98 7.50
3 4 0 186.08 7.60
-4 -4 0 58.19 4.50
-4 -4 0 43.70 5.00
4 4 0 50.29 5.30
-5 -4 0 50.99 5.80
5 4 0 55.09 5.80
9 -5 0 37.20 5.10
-9 5 0 30.50 4.70
8 -5 0 207.98 9.20
-8 5 0 209.28 9.20
7 -5 0 138.19 7.10
-7 5 0 122.29 6.80
6 -5 0 59.19 5.20
-6 5 0 42.50 4.30
5 -5 0 107.89 5.40
-5 5 0 118.59 4.70
-5 5 0 124.29 5.70
4 -5 0 8.40 2.30
-4 5 0 14.50 2.30
-4 5 0 9.90 2.30
3 -5 0 316.87 8.50
-3 5 0 322.67 8.80
-3 5 0 333.27 8.60
2 -5 0 77.59 4.40
2 -5 0 76.99 3.70
-2 5 0 72.39 4.20
1 -5 0 42.10 4.00
1 -5 0 41.50 2.70
-1 5 0 43.60 3.50
-1 5 0 41.50 2.30
0 -5 0 157.18 4.50
0 -5 0 160.08 6.50
0 5 0 152.48 6.10
0 5 0 158.58 5.10
-1 -5 0 922.01 19.20
1 5 0 905.51 19.00
1 5 0 954.60 17.90
-2 -5 0 4.20 2.30
2 5 0 5.70 2.60
2 5 0 3.30 2.20
-3 -5 0 161.88 7.30
3 5 0 160.78 7.40
3 5 0 161.18 7.80
-4 -5 0 147.69 7.90
4 5 0 157.88 8.00
8 -6 0 1.90 2.80
-8 6 0 1.20 2.50
7 -6 0 427.96 13.00
-7 6 0 407.96 12.50
6 -6 0 83.29 5.50
-6 6 0 91.09 4.60
-6 6 0 78.49 5.40
5 -6 0 19.50 3.20
-5 6 0 19.70 2.90
-5 6 0 17.50 3.00
4 -6 0 521.85 12.70
4 -6 0 528.25 12.70
-4 6 0 535.25 13.10
-4 6 0 516.35 12.40
3 -6 0 2.70 1.90
3 -6 0 0.60 1.80
-3 6 0 2.40 1.90
2 -6 0 5.70 1.90
2 -6 0 5.90 2.60
-2 6 0 7.70 2.40
1 -6 0 100.69 4.10
1 -6 0 103.39 5.80
-1 6 0 101.59 5.50
0 -6 0 26.70 3.80
0 6 0 29.20 3.70
-1 -6 0 138.19 7.00
1 6 0 139.19 8.70
1 6 0 134.29 6.90
-2 -6 0 62.79 5.90
2 6 0 56.49 5.80
2 6 0 53.39 4.60
-3 -6 0 2.30 2.60
3 6 0 3.40 2.40
3 6 0 -0.70 2.40
8 -7 0 61.09 6.30
-8 7 0 67.59 6.60
7 -7 0 35.40 4.90
-7 7 0 24.50 4.20
6 -7 0 300.57 9.60
6 -7 0 299.27 10.50
-6 7 0 290.07 10.40
5 -7 0 97.59 5.90
5 -7 0 101.99 5.80
-5 7 0 90.69 5.90
4 -7 0 67.29 4.70
4 -7 0 64.59 4.90
-4 7 0 65.59 5.00
3 -7 0 144.59 7.00
3 -7 0 144.59 6.10
-3 7 0 152.58 6.90
2 -7 0 40.00 4.80
2 -7 0 44.50 3.70
-2 7 0 49.40 5.00
1 -7 0 1.60 2.40
-1 7 0 0.10 2.00
0 -7 0 141.49 7.70
0 7 0 135.59 7.10
-1 -7 0 9.30 3.30
1 7 0 13.50 3.70
-2 -7 0 27.30 4.60
2 7 0 31.30 4.80
7 -8 0 227.68 10.00
-7 8 0 241.38 10.20
6 -8 0 4.60 2.90
6 -8 0 6.30 3.00
-6 8 0 4.40 2.90
5 -8 0 96.29 6.30
5 -8 0 95.89 6.10
-5 8 0 93.09 6.30
4 -8 0 184.48 7.60
4 -8 0 190.08 8.70
-4 8 0 187.78 8.50
3 -8 0 10.20 3.10
-3 8 0 6.60 3.00
2 -8 0 78.69 6.00
-2 8 0 68.69 5.50
1 -8 0 8.80 3.30
-1 8 0 3.80 2.90
0 -8 0 25.60 4.50
0 8 0 14.40 3.90
6 -9 0 162.68 8.40
6 -9 0 161.98 8.50
-6 9 0 179.18 9.00
5 -9 0 5.10 2.90
5 -9 0 10.00 3.50
-5 9 0 6.50 3.10
4 -9 0 110.49 7.50
-4 9 0 109.39 7.30
3 -9 0 208.68 10.10
2 -9 0 4.60 3.40
-2 9 0 1.40 2.90
-2 9 -1 3.80 3.10
2 -9 1 9.00 3.80
-3 9 -1 34.30 4.90
3 -9 1 23.10 4.50
-4 9 -1 264.87 10.80
4 -9 1 272.37 11.10
-5 9 -1 4.30 2.90
5 -9 1 -1.10 2.40
5 -9 1 0.80 2.90
-6 9 -1 68.89 6.70
6 -9 1 56.29 5.80
6 -9 1 59.99 6.10
0 8 -1 30.90 5.00
0 -8 1 34.00 5.20
-1 8 -1 46.20 5.60
1 -8 1 45.70 5.70
-2 8 -1 54.49 5.60
2 -8 1 69.69 6.60
-3 8 -1 90.09 6.20
3 -8 1 91.79 6.30
-4 8 -1 5.30 2.70
4 -8 1 7.60 2.70
4 -8 1 9.40 2.90
-5 8 -1 71.59 5.70
5 -8 1 63.69 5.80
5 -8 1 60.89 5.70
-6 8 -1 2.00 2.70
6 -8 1 1.20 2.40
6 -8 1 -0.70 2.30
-7 8 -1 9.50 3.30
7 -8 1 6.30 3.30
2 7 -1 78.49 7.10
-2 -7 1 76.59 6.50
1 7 -1 19.00 3.90
-1 -7 1 18.60 4.00
0 7 -1 139.79 7.20
0 -7 1 138.19 7.30
-1 7 -1 107.29 6.40
1 -7 1 112.79 6.80
-2 7 -1 9.90 2.80
2 -7 1 13.60 3.10
-3 7 -1 481.85 13.20
3 -7 1 511.15 12.00
3 -7 1 466.95 13.10
-4 7 -1 33.20 4.20
4 -7 1 24.00 3.60
4 -7 1 30.70 3.80
-5 7 -1 13.40 3.10
5 -7 1 18.60 3.30
5 -7 1 17.00 3.30
-6 7 -1 225.68 9.20
6 -7 1 223.48 8.80
-7 7 -1 156.78 8.10
7 -7 1 154.28 8.00
-8 7 -1 3.40 2.80
8 -7 1 0.60 2.80
3 6 -1 6.30 2.90
3 6 -1 6.70 2.90
-3 -6 1 14.20 3.70
2 6 -1 0.50 2.00
2 6 -1 3.50 2.60
-2 -6 1 1.20 2.50
1 6 -1 118.09 5.60
1 6 -1 116.99 6.50
-1 -6 1 112.89 6.50
0 6 -1 47.00 4.50
0 -6 1 35.00 4.10
-1 6 -1 63.49 4.70
1 -6 1 56.79 4.70
-2 6 -1 162.28 6.80
2 -6 1 177.38 7.20
2 -6 1 185.38 6.00
-3 6 -1 3.20 2.10
3 -6 1 4.60 2.30
3 -6 1 7.20 2.00
-4 6 -1 422.76 11.40
4 -6 1 449.36 11.30
4 -6 1 440.16 11.30
-5 6 -1 373.76 11.00
5 -6 1 396.56 10.30
5 -6 1 392.36 11.00
-6 6 -1 7.60 2.50
6 -6 1 9.30 2.80
-7 6 -1 187.98 8.20
7 -6 1 196.98 8.50
-8 6 -1 95.79 6.70
8 -6 1 99.59 6.60
4 5 -1 51.59 5.50
-4 -5 1 52.99 5.40
-4 -5 1 50.69 5.70
3 5 -1 186.88 7.90
3 5 -1 170.38 7.90
-3 -5 1 171.98 7.80
2 5 -1 88.69 5.60
2 5 -1 87.99 5.10
-2 -5 1 73.29 5.10
1 5 -1 29.10 3.20
1 5 -1 39.00 4.20
-1 -5 1 29.20 3.70
0 5 -1 206.18 6.00
0 5 -1 200.08 7.20
0 -5 1 210.48 7.50
-1 5 -1 7.90 2.10
-1 5 -1 10.40 1.60
1 -5 1 6.40 2.10
1 -5 1 7.00 1.60
-2 5 -1 93.29 3.90
-2 5 -1 109.29 4.90
2 -5 1 95.59 4.10
2 -5 1 101.49 4.80
-3 5 -1 401.06 10.20
3 -5 1 410.46 9.80
3 -5 1 425.36 10.10
-4 5 -1 380.96 9.00
-4 5 -1 340.37 9.60
4 -5 1 390.06 9.30
4 -5 1 369.56 9.80
-5 5 -1 7.10 1.70
-5 5 -1 6.50 2.30
5 -5 1 6.10 2.30
-6 5 -1 303.57 9.70
6 -5 1 307.17 9.90
-7 5 -1 3.60 2.50
7 -5 1 7.70 3.00
-8 5 -1 75.89 6.10
8 -5 1 75.89 6.10
-9 5 -1 31.30 4.90
9 -5 1 41.30 5.20
5 4 -1 64.69 6.50
-5 -4 1 56.79 6.00
4 4 -1 254.97 9.70
-4 -4 1 242.48 8.70
-4 -4 1 256.07 9.70
3 4 -1 3.20 2.10
3 4 -1 4.40 2.40
-3 -4 1 0.00 1.90
2 4 -1 98.89 4.90
2 4 -1 93.59 5.00
-2 -4 1 85.49 4.80
1 4 -1 503.05 10.90
1 4 -1 514.05 11.80
-1 -4 1 507.05 11.80
0 4 -1 129.39 4.20
0 4 -1 129.79 5.10
0 -4 1 127.49 3.50
0 -4 1 127.69 5.10
-1 4 -1 1.80 1.00
-1 4 -1 3.50 1.60
1 -4 1 4.50 1.20
1 -4 1 1.80 1.50
-2 4 -1 534.45 11.30
-2 4 -1 534.75 8.70
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5 -3 -14 57.49 5.90
-5 3 14 53.49 5.90
4 -3 -14 23.70 4.00
-4 3 14 16.90 3.80
3 -3 -14 4.90 2.70
3 -3 -14 6.90 2.50
-3 3 14 1.40 2.30
2 -3 -14 14.70 2.90
2 -3 -14 8.50 2.80
-2 3 14 13.80 3.50
1 -3 -14 115.89 6.00
1 -3 -14 117.89 7.00
-1 3 14 108.59 6.70
-1 3 14 120.49 6.90
0 -3 -14 35.00 4.20
0 3 14 19.20 3.60
0 3 14 22.70 3.70
-1 -3 -14 2.70 2.40
1 3 14 0.90 2.20
1 3 14 2.30 2.30
-2 -3 -14 182.08 8.50
2 3 14 174.88 8.50
5 -4 -14 15.30 4.00
-5 4 14 12.30 3.60
4 -4 -14 -0.80 2.20
-4 4 14 0.10 2.40
3 -4 -14 264.37 10.50
-3 4 14 256.87 10.60
2 -4 -14 0.30 2.40
-2 4 14 3.60 2.70
1 -4 -14 -0.20 2.40
-1 4 14 1.70 2.60
0 -4 -14 87.99 6.60
0 4 14 99.49 6.60
0 4 14 96.49 6.60
-1 -4 -14 8.60 3.10
1 4 14 5.10 2.80
5 -5 -14 65.09 6.70
-5 5 14 67.09 6.90
4 -5 -14 242.38 10.70
-4 5 14 239.48 10.60
3 -5 -14 36.50 5.10
-3 5 14 32.90 4.90
2 -5 -14 98.19 6.70
-2 5 14 97.19 7.00
1 -5 -14 57.49 6.20
-1 5 14 46.20 5.30
0 -5 -14 4.80 3.00
0 5 14 3.00 2.90
-1 5 -15 218.38 9.80
1 -5 15 219.98 10.00
-2 5 -15 14.10 3.60
2 -5 15 17.20 3.90
-3 5 -15 13.70 3.70
-4 5 -15 149.09 8.10
4 -5 15 152.08 8.20
1 4 -15 68.59 6.80
-1 -4 15 51.99 6.00
0 4 -15 20.60 4.10
0 -4 15 22.70 4.40
-1 4 -15 22.10 3.90
1 -4 15 27.10 4.60
-2 4 -15 200.78 9.10
2 -4 15 190.38 8.50
2 -4 15 190.28 8.20
-3 4 -15 3.20 2.80
3 -4 15 3.30 2.70
-4 4 -15 20.00 4.10
4 -4 15 13.90 3.60
2 3 -15 290.37 11.70
-2 -3 15 317.97 12.50
1 3 -15 39.60 5.00
-1 -3 15 24.20 4.20
0 3 -15 172.68 8.40
0 -3 15 166.98 8.40
-1 3 -15 10.30 3.20
1 -3 15 9.30 2.90
1 -3 15 10.40 2.80
-2 3 -15 147.19 7.70
2 -3 15 152.98 7.30
2 -3 15 142.79 7.20
-3 3 -15 132.99 7.30
3 -3 15 142.59 7.50
-4 3 -15 71.59 6.10
4 -3 15 86.39 6.30
-5 3 -15 97.99 7.10
5 -3 15 92.79 7.20
3 2 -15 2.80 2.80
-3 -2 15 4.30 3.30
2 2 -15 56.99 5.90
-2 -2 15 79.59 6.50
1 2 -15 282.27 10.80
-1 -2 15 294.37 10.90
0 2 -15 78.99 5.90
0 -2 15 81.79 5.10
0 -2 15 69.29 5.70
-1 2 -15 137.29 7.30
1 -2 15 112.59 6.50
1 -2 15 128.19 6.60
-2 2 -15 297.27 10.90
2 -2 15 326.57 10.80
2 -2 15 295.97 9.80
-3 2 -15 72.69 5.70
3 -2 15 64.69 6.20
-4 2 -15 16.40 4.00
4 -2 15 16.40 3.90
-5 2 -15 64.59 6.80
5 -2 15 60.79 6.40
4 1 -15 2.00 2.90
-4 -1 15 1.80 2.80
3 1 -15 244.38 10.10
-3 -1 15 244.38 10.50
2 1 -15 39.60 4.90
-2 -1 15 32.30 4.50
1 1 -15 78.69 5.60
-1 -1 15 76.29 5.00
-1 -1 15 74.69 5.80
0 1 -15 425.86 12.80
0 -1 15 417.96 12.50
0 -1 15 429.86 12.00
-1 1 -15 8.70 2.80
1 -1 15 13.90 3.20
1 -1 15 9.90 3.10
-2 1 -15 32.80 4.60
2 -1 15 26.40 4.00
-3 1 -15 229.18 9.70
3 -1 15 241.08 9.90
-4 1 -15 16.30 3.90
4 -1 15 10.20 3.40
4 0 -15 144.99 8.10
-4 0 15 152.58 8.60
3 0 -15 2.90 2.50
-3 0 15 -0.70 2.50
2 0 -15 230.58 9.30
2 0 -15 212.08 8.20
-2 0 15 215.88 9.40
1 0 -15 152.78 7.50
-1 0 15 145.89 6.90
0 0 -15 100.69 6.20
0 0 15 105.29 6.20
0 0 15 105.39 6.10
-1 0 -15 122.19 6.70
1 0 15 139.99 6.70
1 0 15 137.59 7.10
-2 0 -15 1.50 2.50
2 0 15 4.20 2.60
-3 0 -15 32.50 4.60
3 0 15 31.60 4.70
-4 0 -15 175.08 9.00
4 0 15 165.88 8.90
5 -1 -15 5.70 2.80
-5 1 15 11.70 4.00
4 -1 -15 2.70 2.60
-4 1 15 4.50 3.10
3 -1 -15 171.08 8.00
3 -1 -15 175.88 7.80
-3 1 15 192.68 8.80
2 -1 -15 202.28 8.40
2 -1 -15 192.48 8.10
-2 1 15 197.68 8.90
1 -1 -15 23.40 3.80
-1 1 15 21.30 3.80
-1 1 15 19.50 3.50
0 -1 -15 98.19 6.00
0 1 15 83.39 5.70
0 1 15 93.09 6.00
-1 -1 -15 13.30 3.40
1 1 15 12.00 3.00
1 1 15 8.10 2.90
-2 -1 -15 172.98 8.20
2 1 15 171.38 8.40
-3 -1 -15 70.59 6.70
3 1 15 77.29 6.10
5 -2 -15 154.28 7.90
-5 2 15 159.98 8.90
4 -2 -15 44.00 5.10
4 -2 -15 48.50 5.10
-4 2 15 37.00 4.90
3 -2 -15 -1.00 2.00
3 -2 -15 1.90 2.50
-3 2 15 -0.50 2.50
2 -2 -15 25.40 3.80
2 -2 -15 20.90 3.90
-2 2 15 19.90 3.80
1 -2 -15 73.29 5.40
-1 2 15 76.89 5.80
-1 2 15 76.99 5.70
0 -2 -15 39.70 4.60
0 2 15 35.60 4.60
0 2 15 34.70 4.50
-1 -2 -15 134.99 7.10
1 2 15 122.29 7.00
1 2 15 145.29 7.10
-2 -2 -15 2.00 2.60
2 2 15 -0.60 2.10
-3 -2 -15 -2.00 2.40
3 2 15 1.70 2.80
5 -3 -15 44.20 5.50
-5 3 15 50.49 5.90
4 -3 -15 159.88 8.20
3 -3 -15 38.70 5.00
3 -3 -15 53.99 5.30
-3 3 15 34.80 4.80
2 -3 -15 20.30 3.50
2 -3 -15 19.40 3.80
-2 3 15 18.10 4.00
1 -3 -15 426.56 12.20
1 -3 -15 443.16 13.70
-1 3 15 429.76 13.40
0 -3 -15 69.69 5.40
0 3 15 51.49 5.40
0 3 15 75.99 5.80
-1 -3 -15 0.90 2.30
1 3 15 -0.30 2.30
1 3 15 4.30 4.20
-2 -3 -15 74.19 6.00
2 3 15 65.09 6.60
4 -4 -15 7.80 3.50
-4 4 15 -1.40 2.60
3 -4 -15 26.50 4.40
-3 4 15 36.90 5.50
2 -4 -15 334.97 12.10
-2 4 15 329.77 11.90
1 -4 -15 2.50 2.50
-1 4 15 -0.80 2.50
0 -4 -15 117.19 7.60
0 4 15 112.79 7.20
0 4 15 120.69 7.20
1 4 15 124.79 7.80
3 -5 -15 2.30 2.90
-3 5 15 -5.30 2.20
2 -5 -15 27.10 4.70
-2 5 15 14.90 4.10
0 4 -16 122.69 7.80
0 -4 16 127.39 8.10
-1 4 -16 6.80 3.20
1 -4 16 0.00 2.70
-2 4 -16 9.10 3.50
2 -4 16 2.60 2.70
-3 4 -16 56.69 6.10
3 -4 16 70.49 5.80
1 3 -16 4.60 3.00
-1 -3 16 3.20 3.00
0 3 -16 56.89 6.10
0 -3 16 45.10 5.40
-1 3 -16 189.38 9.10
1 -3 16 189.18 8.00
1 -3 16 192.78 8.80
-2 3 -16 21.90 4.10
2 -3 16 27.50 4.20
-3 3 -16 38.60 5.30
3 -3 16 44.90 5.40
-4 3 -16 231.68 10.30
4 -3 16 231.48 10.30
2 2 -16 105.69 7.30
-2 -2 16 123.79 8.00
1 2 -16 7.10 3.30
-1 -2 16 5.30 3.00
0 2 -16 1.00 2.30
0 -2 16 10.50 2.70
0 -2 16 4.70 3.00
-1 2 -16 55.49 5.80
1 -2 16 59.89 5.60
1 -2 16 52.69 5.50
-2 2 -16 309.37 11.40
2 -2 16 288.57 10.80
-3 2 -16 115.69 7.40
3 -2 16 109.39 7.10
-4 2 -16 11.30 3.70
4 -2 16 15.50 3.80
3 1 -16 2.60 2.50
-3 -1 16 -0.20 2.80
2 1 -16 195.88 9.20
-2 -1 16 205.28 9.50
1 1 -16 76.89 6.00
-1 -1 16 77.29 5.10
-1 -1 16 65.29 6.30
0 1 -16 20.00 4.00
0 -1 16 19.40 3.60
0 -1 16 16.90 3.40
-1 1 -16 122.29 7.10
1 -1 16 102.19 6.30
1 -1 16 112.69 6.60
-2 1 -16 11.40 3.30
2 -1 16 10.00 3.00
-3 1 -16 -1.30 2.10
3 -1 16 -3.30 2.20
-4 1 -16 135.59 8.10
4 -1 16 143.09 8.20
4 0 -16 377.76 13.30
-4 0 16 365.86 13.50
3 0 -16 78.59 6.30
2 0 -16 32.80 4.70
2 0 -16 42.70 4.80
-2 0 16 27.00 4.50
1 0 -16 524.65 14.90
-1 0 16 488.75 14.50
-1 0 16 522.25 13.90
0 0 -16 33.60 4.50
0 0 16 35.40 4.60
0 0 16 35.00 4.40
-1 0 -16 1.10 2.50
1 0 16 2.10 2.30
1 0 16 0.00 2.30
-2 0 -16 37.80 5.10
2 0 16 41.90 5.30
-3 0 -16 4.30 2.70
3 0 16 -2.00 2.40
4 -1 -16 37.20 5.10
-4 1 16 53.99 6.40
3 -1 -16 116.59 6.90
3 -1 -16 103.39 6.30
-3 1 16 92.19 6.70
2 -1 -16 124.59 6.90
2 -1 -16 121.69 6.90
-2 1 16 127.29 7.50
1 -1 -16 3.50 2.50
-1 1 16 5.40 2.80
-1 1 16 2.20 2.20
0 -1 -16 174.08 8.10
0 1 16 169.58 8.10
0 1 16 172.78 8.20
-1 -1 -16 2.10 2.50
1 1 16 1.70 2.30
1 1 16 -4.30 1.70
-2 -1 -16 1.80 2.60
2 1 16 -0.40 2.50
-3 -1 -16 263.77 11.00
3 1 16 291.87 11.40
4 -2 -16 214.08 9.20
4 -2 -16 231.18 9.70
-4 2 16 216.78 10.20
3 -2 -16 -0.60 2.30
3 -2 -16 -0.90 2.10
-3 2 16 -0.20 2.30
2 -2 -16 48.70 5.50
2 -2 -16 52.79 5.20
-2 2 16 38.50 4.90
1 -2 -16 79.99 5.70
-1 2 16 86.69 6.30
-1 2 16 90.99 6.30
0 -2 -16 26.10 4.10
0 2 16 21.90 4.10
0 2 16 23.90 3.90
-1 -2 -16 126.79 7.20
1 2 16 136.09 7.70
-2 -2 -16 45.30 5.50
2 2 16 43.10 5.40
4 -3 -16 20.20 4.30
-4 3 16 17.40 4.30
3 -3 -16 226.98 9.90
-3 3 16 240.48 10.60
2 -3 -16 23.50 4.40
2 -3 -16 26.30 4.00
-2 3 16 17.80 4.00
1 -3 -16 82.89 5.70
1 -3 -16 76.09 6.30
-1 3 16 87.09 6.60
0 -3 -16 194.68 8.50
0 3 16 201.08 9.30
0 3 16 201.88 9.00
-1 -3 -16 7.00 3.00
1 3 16 1.10 2.70
3 -4 -16 7.00 3.60
-3 4 16 11.00 3.80
2 -4 -16 117.09 7.40
-2 4 16 135.09 8.00
1 -4 -16 109.09 7.40
-1 4 16 81.29 6.70
0 3 -17 -1.60 2.20
0 -3 17 -0.10 2.70
-1 3 -17 10.40 3.40
1 -3 17 4.50 3.30
-2 3 -17 90.29 6.90
2 -3 17 98.79 6.70
1 2 -17 47.00 5.70
-1 -2 17 39.40 5.40
0 2 -17 113.59 7.40
0 -2 17 116.69 7.30
0 -2 17 119.29 9.50
-1 2 -17 -0.70 2.40
1 -2 17 -1.00 2.50
1 -2 17 1.70 2.40
-2 2 -17 24.00 4.30
2 -2 17 23.40 4.30
-3 2 -17 194.88 9.40
3 -2 17 210.48 9.80
2 1 -17 25.90 4.50
-2 -1 17 11.10 3.60
1 1 -17 29.20 4.50
-1 -1 17 24.60 4.30
-1 -1 17 19.50 3.40
0 1 -17 0.60 2.60
0 -1 17 1.60 2.50
0 -1 17 5.60 2.60
-1 1 -17 230.48 10.00
1 -1 17 223.78 9.20
1 -1 17 247.38 9.80
-2 1 -17 26.10 4.60
2 -1 17 23.10 4.00
-3 1 -17 15.40 3.70
3 -1 17 14.50 3.70
3 0 -17 141.29 8.20
-3 0 17 132.09 8.10
2 0 -17 48.60 7.80
2 0 -17 45.00 5.60
-2 0 17 43.50 5.50
1 0 -17 16.60 3.80
-1 0 17 5.70 3.20
-1 0 17 19.30 3.60
0 0 -17 119.99 7.20
0 0 17 105.19 6.70
0 0 17 125.89 7.10
-1 0 -17 50.59 5.70
1 0 17 33.60 4.50
1 0 17 34.30 4.90
-2 0 -17 86.79 6.60
2 0 17 83.09 6.30
3 -1 -17 -0.50 2.60
3 -1 -17 1.60 2.70
-3 1 17 0.60 2.80
2 -1 -17 119.09 7.00
2 -1 -17 126.19 7.30
-2 1 17 113.89 7.40
1 -1 -17 103.99 6.70
-1 1 17 104.49 6.90
-1 1 17 100.79 6.60
0 -1 -17 1.80 2.40
0 1 17 1.00 2.50
0 1 17 -1.10 2.20
-1 -1 -17 34.60 4.80
1 1 17 33.30 4.90
-2 -1 -17 2.50 2.90
2 1 17 1.60 2.50
3 -2 -17 128.99 7.50
3 -2 -17 154.68 8.10
-3 2 17 154.88 8.70
2 -2 -17 18.40 3.90
2 -2 -17 25.90 4.20
-2 2 17 20.10 4.30
1 -2 -17 274.67 11.10
1 -2 -17 279.57 10.50
-1 2 17 276.17 11.00
-1 2 17 292.87 11.20
0 -2 -17 27.20 4.30
0 2 17 34.20 4.70
0 2 17 34.60 4.80
-1 -2 -17 17.80 4.00
1 2 17 12.00 3.60
2 -3 -17 203.18 9.50
-2 3 17 178.28 9.30
1 -3 -17 10.60 3.50
1 -3 -17 13.70 3.50
-1 3 17 12.70 3.90
1 1 -18 129.49 8.00
-1 -1 18 124.49 8.00
0 1 -18 6.70 3.20
0 -1 18 9.60 3.00
0 -1 18 0.50 2.80
-1 1 -18 0.70 2.40
1 -1 18 1.10 2.60
1 -1 18 1.80 2.60
1 0 -18 36.70 5.10
-1 0 18 36.00 5.20
-1 0 18 36.60 4.90
0 0 -18 66.19 5.70
0 0 18 70.29 5.90
0 0 18 58.99 6.00
-1 0 -18 4.90 3.00
1 0 18 1.50 2.70
1 -1 -18 16.00 3.80
-1 1 18 5.10 3.00
-1 1 18 10.90 3.20
0 -1 -18 26.00 4.40
0 1 18 32.20 4.90
0 1 18 41.70 5.40
;
_shelx_hkl_checksum 16054
_shelx_res_file
;
TITL RB306_0m_a.res in P-1
rb306_084_final.res
created by SHELXL-2018/3 at 14:55:03 on 17-Aug-2022
REM Old TITL RB306_0m in P-1
REM SHELXT solution in P-1
REM R1 0.059, Rweak 0.005, Alpha 0.046, Orientation as input
REM Formula found by SHELXT: C14 Co O18 S2
CELL 0.71073 6.7774 6.9866 13.7211 91.1072 90.4012 117.5832
ZERR 1 0.0011 0.0011 0.0021 0.0020 0.0021 0.0019
LATT 1
SFAC C H Co O S
UNIT 14 26 1 18 2
L.S. 32
PLAN 20
TEMP -123
ACTA 52
BOND $H
CONF
LIST 6
FMAP 2
OMIT 0 0 1
dfix 0.84 0.01 o1w h11 o1w h12 o2w h21 o2w h22 o3w h31 o3w h32 o4w h41 o4w h42
dfix 0.84 0.01 o4 h4a
WGHT 0.030000 0.255200
FVAR 0.80677
CO1 3 0.500000 0.500000 0.000000 10.50000 0.01209 0.01120 =
0.01100 0.00036 0.00119 0.00549
O1W 4 0.592069 0.451618 0.141091 11.00000 0.01562 0.01686 =
0.01324 0.00094 0.00074 0.00349
H12 2 0.490389 0.376456 0.179675 11.00000 0.04875
H11 2 0.691229 0.558420 0.171004 11.00000 0.03335
O3W 4 0.305062 0.164860 -0.013329 11.00000 0.03366 0.01260 =
0.01381 0.00028 0.00042 0.00464
H32 2 0.273326 0.087734 -0.064105 11.00000 0.05145
H31 2 0.290125 0.086392 0.034472 11.00000 0.03479
O2W 4 0.229494 0.521521 0.053382 11.00000 0.01803 0.01783 =
0.02612 -0.00114 0.00706 0.00857
H22 2 0.112596 0.421052 0.073572 11.00000 0.05082
H21 2 0.239405 0.631866 0.081651 11.00000 0.03973
S1 5 0.154419 0.932330 0.229997 11.00000 0.01491 0.01270 =
0.01041 0.00044 0.00180 0.00627
O1 4 -0.087283 0.817100 0.231959 11.00000 0.01484 0.01938 =
0.01953 0.00043 -0.00253 0.00457
O3 4 0.251571 0.894531 0.141736 11.00000 0.03179 0.02140 =
0.01206 0.00201 0.00643 0.01672
O4 4 -0.048549 0.773930 0.590785 11.00000 0.02422 0.02697 =
0.01420 0.00148 0.00570 0.01531
H4A 2 -0.101815 0.773066 0.646072 11.00000 0.04920
O5 4 0.197171 0.699048 0.670328 11.00000 0.02894 0.02696 =
0.01380 0.00327 0.00038 0.01350
O2 4 0.236859 1.165340 0.249262 11.00000 0.01819 0.01318 =
0.01574 0.00114 0.00399 0.00722
C2 1 0.150219 0.815069 0.417723 11.00000 0.01295 0.01228 =
0.01439 -0.00018 0.00169 0.00522
AFIX 43
H2 2 0.026154 0.842780 0.423772 11.00000 -1.20000
AFIX 0
C5 1 0.509917 0.728286 0.398746 11.00000 0.01503 0.01760 =
0.02442 0.00214 0.00289 0.00934
AFIX 43
H5 2 0.631065 0.696301 0.392134 11.00000 -1.20000
AFIX 0
C6 1 0.432253 0.792689 0.317919 11.00000 0.01605 0.01514 =
0.01774 0.00153 0.00441 0.00667
AFIX 43
H6 2 0.500627 0.806287 0.256469 11.00000 -1.20000
AFIX 0
C3 1 0.230179 0.752354 0.498285 11.00000 0.01621 0.01070 =
0.01282 0.00040 0.00179 0.00477
C7 1 0.127141 0.737392 0.595582 11.00000 0.01840 0.01018 =
0.01564 0.00001 0.00104 0.00455
C1 1 0.252972 0.836900 0.328389 11.00000 0.01396 0.01128 =
0.01291 0.00023 0.00096 0.00468
C4 1 0.411859 0.710406 0.488914 11.00000 0.01776 0.01398 =
0.01945 0.00221 -0.00137 0.00731
AFIX 43
H4 2 0.468088 0.669793 0.544051 11.00000 -1.20000
AFIX 0
O4W 4 -0.158443 0.209551 0.129412 11.00000 0.02226 0.02306 =
0.01520 -0.00049 -0.00115 0.01337
H42 2 -0.241719 0.263148 0.117314 11.00000 0.03736
H41 2 -0.145098 0.213968 0.190003 11.00000 0.04466
EQIV $2 x, y-1, z
HTAB O1W O2_$2
EQIV $3 x+1, y, z
HTAB O1W O1_$3
EQIV $4 -x, -y+1, -z
EQIV $5 -x, -y, -z
HTAB O3W O4W_$5
HTAB O3W O3_$2
HTAB O2W O4W
HTAB O2W O3
EQIV $6 -x, -y+2, -z+1
HTAB O4 O2_$6
EQIV $7 x-1, y, z
HTAB O4W O1W_$7
EQIV $8 -x, -y+1, -z+1
HTAB O4W O5_$8
HKLF 4
REM RB306_0m_a.res in P-1
REM wR2 = 0.0619, GooF = S = 1.049, Restrained GooF = 1.048 for all data
REM R1 = 0.0239 for 2578 Fo > 4sig(Fo) and 0.0286 for all 2881 data
REM 196 parameters refined using 9 restraints
END
WGHT 0.0300 0.2552
REM Highest difference peak 0.406, deepest hole -0.426, 1-sigma level 0.058
Q1 1 0.2207 0.8902 0.2883 11.00000 0.05 0.41
Q2 1 0.1866 0.7539 0.5446 11.00000 0.05 0.40
Q3 1 0.4886 0.7944 0.3690 11.00000 0.05 0.31
Q4 1 0.2133 0.8275 0.3765 11.00000 0.05 0.31
Q5 1 0.1869 0.7807 0.4600 11.00000 0.05 0.30
Q6 1 0.3283 0.8020 0.3300 11.00000 0.05 0.29
Q7 1 0.3239 0.7409 0.4972 11.00000 0.05 0.29
Q8 1 0.4641 0.7339 0.4424 11.00000 0.05 0.29
Q9 1 0.1915 1.0649 0.2388 11.00000 0.05 0.24
Q10 1 0.1911 0.8975 0.1792 11.00000 0.05 0.23
Q11 1 0.0213 0.8565 0.2311 11.00000 0.05 0.22
Q12 1 0.0325 0.7376 0.5910 11.00000 0.05 0.21
Q13 1 -0.1080 0.7274 0.2418 11.00000 0.05 0.21
Q14 1 0.2638 0.9613 0.1145 11.00000 0.05 0.20
Q15 1 0.1641 1.1827 0.2824 11.00000 0.05 0.18
Q16 1 0.1674 0.7780 0.1206 11.00000 0.05 0.18
Q17 1 -0.1330 0.8227 0.1922 11.00000 0.05 0.17
Q18 1 0.2123 1.2163 0.2208 11.00000 0.05 0.17
Q19 1 0.7050 0.7998 0.3846 11.00000 0.05 0.17
Q20 1 0.3552 0.9199 0.1494 11.00000 0.05 0.16
;
_shelx_res_checksum 63046
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co Co1 0.500000 0.500000 0.000000 0.01139(8) Uani d 1 . .
O O1W 0.59207(18) 0.45162(17) 0.14109(8) 0.0168(2) Uani d 1 . .
H H12 0.490(3) 0.376(3) 0.1797(14) 0.049(7) Uiso d 1 . .
H H11 0.691(3) 0.558(2) 0.1710(14) 0.033(6) Uiso d 1 . .
O O3W 0.3051(2) 0.16486(17) -0.01333(8) 0.0224(2) Uani d 1 . .
H H32 0.273(4) 0.088(3) -0.0641(12) 0.051(7) Uiso d 1 . .
H H31 0.290(4) 0.086(3) 0.0345(11) 0.035(6) Uiso d 1 . .
O O2W 0.22949(19) 0.52152(18) 0.05338(8) 0.0205(2) Uani d 1 . .
H H22 0.113(3) 0.421(3) 0.0736(17) 0.051(7) Uiso d 1 . .
H H21 0.239(4) 0.632(2) 0.0817(15) 0.040(6) Uiso d 1 . .
S S1 0.15442(6) 0.93233(5) 0.23000(2) 0.01271(8) Uani d 1 . .
O O1 -0.08728(17) 0.81710(17) 0.23196(8) 0.0193(2) Uani d 1 . .
O O3 0.25157(19) 0.89453(17) 0.14174(7) 0.0200(2) Uani d 1 . .
O O4 -0.04855(19) 0.77393(18) 0.59079(8) 0.0204(2) Uani d 1 . .
H H4A -0.102(4) 0.773(4) 0.6461(10) 0.049(7) Uiso d 1 . .
O O5 0.19717(19) 0.69905(18) 0.67033(8) 0.0230(2) Uani d 1 . .
O O2 0.23686(17) 1.16534(16) 0.24926(7) 0.0157(2) Uani d 1 . .
C C2 0.1502(2) 0.8151(2) 0.41772(10) 0.0135(3) Uani d 1 . .
H H2 0.026154 0.842780 0.423772 0.016 Uiso calc 1 . .
C C5 0.5099(2) 0.7283(2) 0.39875(11) 0.0183(3) Uani d 1 . .
H H5 0.631065 0.696301 0.392134 0.022 Uiso calc 1 . .
C C6 0.4323(2) 0.7927(2) 0.31792(11) 0.0165(3) Uani d 1 . .
H H6 0.500627 0.806287 0.256469 0.020 Uiso calc 1 . .
C C3 0.2302(2) 0.7524(2) 0.49829(10) 0.0138(3) Uani d 1 . .
C C7 0.1271(2) 0.7374(2) 0.59558(10) 0.0156(3) Uani d 1 . .
C C1 0.2530(2) 0.8369(2) 0.32839(10) 0.0132(3) Uani d 1 . .
C C4 0.4119(2) 0.7104(2) 0.48891(11) 0.0171(3) Uani d 1 . .
H H4 0.468088 0.669793 0.544051 0.020 Uiso calc 1 . .
O O4W -0.15844(19) 0.20955(18) 0.12941(8) 0.0191(2) Uani d 1 . .
H H42 -0.242(3) 0.263(3) 0.1173(16) 0.037(6) Uiso d 1 . .
H H41 -0.145(4) 0.214(4) 0.1900(7) 0.045(7) Uiso d 1 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Co1 0.01209(13) 0.01120(13) 0.01100(13) 0.00549(10) 0.00119(9) 0.00036(9)
O1W 0.0156(5) 0.0169(5) 0.0132(5) 0.0035(4) 0.0007(4) 0.0009(4)
O3W 0.0337(6) 0.0126(5) 0.0138(5) 0.0046(5) 0.0004(5) 0.0003(4)
O2W 0.0180(5) 0.0178(5) 0.0261(6) 0.0086(5) 0.0071(4) -0.0011(5)
S1 0.01491(17) 0.01270(16) 0.01041(16) 0.00627(13) 0.00180(12) 0.00044(12)
O1 0.0148(5) 0.0194(5) 0.0195(5) 0.0046(4) -0.0025(4) 0.0004(4)
O3 0.0318(6) 0.0214(5) 0.0121(5) 0.0167(5) 0.0064(4) 0.0020(4)
O4 0.0242(6) 0.0270(6) 0.0142(5) 0.0153(5) 0.0057(4) 0.0015(4)
O5 0.0289(6) 0.0270(6) 0.0138(5) 0.0135(5) 0.0004(4) 0.0033(4)
O2 0.0182(5) 0.0132(5) 0.0157(5) 0.0072(4) 0.0040(4) 0.0011(4)
C2 0.0129(6) 0.0123(6) 0.0144(7) 0.0052(5) 0.0017(5) -0.0002(5)
C5 0.0150(7) 0.0176(7) 0.0244(8) 0.0093(6) 0.0029(6) 0.0021(6)
C6 0.0160(7) 0.0151(7) 0.0177(7) 0.0067(6) 0.0044(5) 0.0015(5)
C3 0.0162(7) 0.0107(6) 0.0128(6) 0.0048(5) 0.0018(5) 0.0004(5)
C7 0.0184(7) 0.0102(6) 0.0156(7) 0.0046(5) 0.0010(5) 0.0000(5)
C1 0.0140(6) 0.0113(6) 0.0129(6) 0.0047(5) 0.0010(5) 0.0002(5)
C4 0.0178(7) 0.0140(7) 0.0194(7) 0.0073(6) -0.0014(5) 0.0022(5)
O4W 0.0223(6) 0.0231(5) 0.0152(5) 0.0134(5) -0.0012(4) -0.0005(4)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2W Co1 O2W . 2_665 180.0 ?
O2W Co1 O3W . . 88.95(5) ?
O2W Co1 O3W 2_665 . 91.05(5) ?
O2W Co1 O3W . 2_665 91.05(5) ?
O2W Co1 O3W 2_665 2_665 88.95(5) ?
O3W Co1 O3W . 2_665 180.0 ?
O2W Co1 O1W . . 91.15(4) ?
O2W Co1 O1W 2_665 . 88.85(4) ?
O3W Co1 O1W . . 87.56(4) ?
O3W Co1 O1W 2_665 . 92.44(4) ?
O2W Co1 O1W . 2_665 88.85(4) ?
O2W Co1 O1W 2_665 2_665 91.15(4) ?
O3W Co1 O1W . 2_665 92.44(4) ?
O3W Co1 O1W 2_665 2_665 87.56(4) ?
O1W Co1 O1W . 2_665 180.0 ?
Co1 O1W H12 . . 118.4(17) ?
Co1 O1W H11 . . 117.6(15) ?
H12 O1W H11 . . 110(2) ?
Co1 O3W H32 . . 127.8(18) ?
Co1 O3W H31 . . 120.3(15) ?
H32 O3W H31 . . 108(2) ?
Co1 O2W H22 . . 127.0(17) ?
Co1 O2W H21 . . 122.7(16) ?
H22 O2W H21 . . 105(2) ?
O1 S1 O3 . . 114.70(7) ?
O1 S1 O2 . . 111.06(6) ?
O3 S1 O2 . . 110.90(6) ?
O1 S1 C1 . . 106.70(7) ?
O3 S1 C1 . . 106.69(7) ?
O2 S1 C1 . . 106.26(6) ?
C7 O4 H4A . . 112.1(17) ?
C1 C2 C3 . . 119.60(13) ?
C1 C2 H2 . . 120.2 ?
C3 C2 H2 . . 120.2 ?
C4 C5 C6 . . 120.60(13) ?
C4 C5 H5 . . 119.7 ?
C6 C5 H5 . . 119.7 ?
C5 C6 C1 . . 119.12(13) ?
C5 C6 H6 . . 120.4 ?
C1 C6 H6 . . 120.4 ?
C2 C3 C4 . . 120.01(13) ?
C2 C3 C7 . . 120.06(13) ?
C4 C3 C7 . . 119.90(13) ?
O5 C7 O4 . . 123.99(14) ?
O5 C7 C3 . . 123.95(14) ?
O4 C7 C3 . . 112.06(12) ?
C2 C1 C6 . . 120.86(13) ?
C2 C1 S1 . . 117.65(11) ?
C6 C1 S1 . . 121.45(11) ?
C5 C4 C3 . . 119.79(13) ?
C5 C4 H4 . . 120.1 ?
C3 C4 H4 . . 120.1 ?
H42 O4W H41 . . 106(2) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 O2W . 2.0470(11) ?
Co1 O2W 2_665 2.0470(11) ?
Co1 O3W . 2.0921(11) ?
Co1 O3W 2_665 2.0921(11) ?
Co1 O1W . 2.1107(11) ?
Co1 O1W 2_665 2.1107(11) ?
O1W H12 . 0.844(10) ?
O1W H11 . 0.835(9) ?
O3W H32 . 0.836(10) ?
O3W H31 . 0.839(9) ?
O2W H22 . 0.832(10) ?
O2W H21 . 0.830(10) ?
S1 O1 . 1.4534(11) ?
S1 O3 . 1.4594(11) ?
S1 O2 . 1.4735(10) ?
S1 C1 . 1.7742(14) ?
O4 C7 . 1.3298(18) ?
O4 H4A . 0.841(10) ?
O5 C7 . 1.2126(18) ?
C2 C1 . 1.3898(19) ?
C2 C3 . 1.3921(19) ?
C2 H2 . 0.9500 ?
C5 C4 . 1.389(2) ?
C5 C6 . 1.393(2) ?
C5 H5 . 0.9500 ?
C6 C1 . 1.393(2) ?
C6 H6 . 0.9500 ?
C3 C4 . 1.398(2) ?
C3 C7 . 1.494(2) ?
C4 H4 . 0.9500 ?
O4W H42 . 0.827(10) ?
O4W H41 . 0.834(10) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1W H12 O2 1_545 0.844(10) 1.942(11) 2.7757(15) 170(2) yes
O1W H11 O1 1_655 0.835(9) 1.905(10) 2.7382(15) 175(2) yes
O3W H32 O4W 2 0.836(10) 2.036(15) 2.7887(16) 150(2) yes
O3W H31 O3 1_545 0.839(9) 1.946(10) 2.7852(16) 178(2) yes
O2W H22 O4W . 0.832(10) 1.922(10) 2.7516(16) 174(2) yes
O2W H21 O3 . 0.830(10) 1.963(10) 2.7925(15) 176(2) yes
O4 H4A O2 2_576 0.841(10) 1.856(12) 2.6703(15) 162(2) yes
O4W H42 O1W 1_455 0.827(10) 2.115(12) 2.8960(16) 158(2) yes
O4W H41 O5 2_566 0.834(10) 2.081(14) 2.8503(16) 153(2) yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C4 C5 C6 C1 . . . . -0.7(2) ?
C1 C2 C3 C4 . . . . -0.4(2) ?
C1 C2 C3 C7 . . . . 177.42(12) ?
C2 C3 C7 O5 . . . . -174.55(14) ?
C4 C3 C7 O5 . . . . 3.3(2) ?
C2 C3 C7 O4 . . . . 4.61(19) ?
C4 C3 C7 O4 . . . . -177.56(13) ?
C3 C2 C1 C6 . . . . 1.3(2) ?
C3 C2 C1 S1 . . . . -176.42(10) ?
C5 C6 C1 C2 . . . . -0.7(2) ?
C5 C6 C1 S1 . . . . 176.87(11) ?
O1 S1 C1 C2 . . . . -44.42(13) ?
O3 S1 C1 C2 . . . . -167.47(11) ?
O2 S1 C1 C2 . . . . 74.15(12) ?
O1 S1 C1 C6 . . . . 137.89(12) ?
O3 S1 C1 C6 . . . . 14.84(14) ?
O2 S1 C1 C6 . . . . -103.54(12) ?
C6 C5 C4 C3 . . . . 1.5(2) ?
C2 C3 C4 C5 . . . . -1.0(2) ?
C7 C3 C4 C5 . . . . -178.82(13) ?
_cod_database_fobs_code 2244156