#------------------------------------------------------------------------------
#$Date: 2016-11-19 03:59:14 +0200 (Sat, 19 Nov 2016) $
#$Revision: 188574 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/19/2241953.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_2241953
loop_
_publ_author_name
'Suckert, Stefan'
'Jess, Inke'
'N\"ather, Christian'
_publ_section_title
;
Crystal structure of
bis(3,5-dimethylpyridine-\kN)bis(methanol-\kO)bis(thiocyanato-\kN)cobalt(II)
;
_journal_coeditor_code WM5338
_journal_issue 12
_journal_name_full 'Acta Crystallographica Section E'
_journal_page_first 1824
_journal_page_last 1826
_journal_paper_doi 10.1107/S2056989016018326
_journal_volume 72
_journal_year 2016
_chemical_formula_iupac '[Co (N C S)2 (C7 H9 N)2 (C H4 O)2]'
_chemical_formula_moiety 'C18 H26 Co N4 O2 S2'
_chemical_formula_sum 'C18 H26 Co N4 O2 S2'
_chemical_formula_weight 453.48
_chemical_name_systematic
Bis(3,5-dimethylpyridine-\kN)bis(methanol-\kO)bis(thiocyanato-\kn)cobalt(II)
_space_group_crystal_system triclinic
_space_group_IT_number 2
_space_group_name_Hall '-P 1'
_space_group_name_H-M_alt 'P -1'
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_atom_sites_solution_hydrogens mixed
_audit_creation_method SHELXL-2014/7
_cell_angle_alpha 87.403(5)
_cell_angle_beta 81.419(5)
_cell_angle_gamma 76.295(5)
_cell_formula_units_Z 1
_cell_length_a 7.7027(5)
_cell_length_b 7.8688(5)
_cell_length_c 9.1970(5)
_cell_measurement_reflns_used 6258
_cell_measurement_temperature 170(2)
_cell_measurement_theta_max 27.439
_cell_measurement_theta_min 2.240
_cell_volume 535.48(6)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2008)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2008)
;
_computing_data_reduction
;
X-AREA (Stoe & Cie, 2008)
;
_computing_molecular_graphics
;
XP in SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 1999)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature 170(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type 'Stoe IPDS-2'
_diffrn_measurement_method 'omega scans'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0237
_diffrn_reflns_limit_h_max 9
_diffrn_reflns_limit_h_min -9
_diffrn_reflns_limit_k_max 10
_diffrn_reflns_limit_k_min -10
_diffrn_reflns_limit_l_max 11
_diffrn_reflns_limit_l_min -11
_diffrn_reflns_number 6258
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 27.439
_diffrn_reflns_theta_min 2.240
_exptl_absorpt_coefficient_mu 1.016
_exptl_absorpt_correction_T_max 0.923
_exptl_absorpt_correction_T_min 0.885
_exptl_absorpt_correction_type numerical
_exptl_absorpt_process_details
;
(X-SHAPE and X-RED32; Stoe & Cie, 2008)
;
_exptl_crystal_colour blue
_exptl_crystal_density_diffrn 1.406
_exptl_crystal_description block
_exptl_crystal_F_000 237
_exptl_crystal_size_max 0.1495
_exptl_crystal_size_mid 0.0905
_exptl_crystal_size_min 0.0406
_refine_diff_density_max 0.366
_refine_diff_density_min -0.367
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.080
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 127
_refine_ls_number_reflns 2431
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.080
_refine_ls_R_factor_all 0.0430
_refine_ls_R_factor_gt 0.0344
_refine_ls_shift/su_max 0.001
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0503P)^2^+0.2412P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0868
_refine_ls_wR_factor_ref 0.0943
_reflns_number_gt 2052
_reflns_number_total 2431
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file wm5338sup1.cif
_cod_data_source_block I
_cod_database_code 2241953
_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
;
2 0 0 6226.54 42.27 0
3 0 0 185.52 11.32 0
4 0 0 533.70 11.07 0
4 0 0 540.01 12.56 0
5 0 0 291.56 10.64 0
5 0 0 283.64 9.60 0
6 0 0 187.38 10.01 0
6 0 0 185.11 7.13 0
7 0 0 213.03 10.17 0
7 0 0 224.77 6.92 0
8 0 0 27.15 11.49 0
8 0 0 17.61 8.27 0
8 0 0 30.05 8.27 0
9 0 0 127.28 9.57 0
9 0 0 126.20 7.64 0
9 0 0 146.36 10.39 0
9 -1 0 32.38 6.97 0
9 -1 0 48.42 9.92 0
9 -1 0 24.56 6.70 0
8 -1 0 225.99 10.37 0
8 -1 0 264.21 9.72 0
8 -1 0 250.72 9.55 0
7 -1 0 186.08 9.47 0
7 -1 0 192.06 9.13 0
7 -1 0 208.92 8.79 0
6 -1 0 33.84 7.77 0
6 -1 0 42.59 8.99 0
6 -1 0 31.43 6.04 0
5 -1 0 99.23 6.22 0
5 -1 0 101.28 9.49 0
4 -1 0 353.24 10.39 0
4 -1 0 314.31 9.33 0
3 -1 0 22.08 8.16 0
3 -1 0 21.71 9.87 0
2 -1 0 5517.26 30.27 0
1 -1 0 8510.16 45.62 0
-1 1 0 8319.32 44.88 0
0 1 0 3700.33 40.67 0
0 -1 0 3721.93 40.72 0
-1 -1 0 930.76 22.23 0
1 1 0 944.41 22.10 0
2 1 0 53.09 20.55 0
-2 -1 0 55.22 14.51 0
2 1 0 106.23 15.64 0
3 1 0 104.66 13.71 0
3 1 0 98.56 8.42 0
4 1 0 59.11 9.04 0
4 1 0 54.59 12.02 0
5 1 0 1983.82 20.98 0
5 1 0 1939.47 14.25 0
6 1 0 70.88 9.58 0
6 1 0 86.80 8.98 0
7 1 0 41.94 5.80 0
7 1 0 39.18 8.33 0
8 1 0 624.88 9.34 0
8 1 0 641.75 13.59 0
9 1 0 56.51 8.96 0
9 1 0 80.63 9.59 0
8 -2 0 10.09 8.18 0
8 -2 0 -8.20 9.27 0
8 -2 0 -2.07 8.34 0
7 -2 0 -4.60 8.63 0
7 -2 0 8.60 7.91 0
6 -2 0 326.01 9.16 0
6 -2 0 329.44 10.47 0
5 -2 0 3.42 9.12 0
5 -2 0 5.52 7.65 0
4 -2 0 189.72 10.27 0
4 -2 0 189.27 8.76 0
3 -2 0 3540.51 20.64 0
3 -2 0 3790.85 22.10 0
2 -2 0 2816.71 19.56 0
-2 2 0 2847.16 20.29 0
1 -2 0 79.19 10.51 0
-1 2 0 85.33 10.39 0
0 2 0 234.61 14.45 0
0 -2 0 243.90 13.42 0
-1 -2 0 5242.84 35.53 0
1 2 0 5258.02 35.09 0
2 2 0 96.27 11.63 0
-2 -2 0 98.21 20.70 0
-2 -2 0 104.73 11.75 0
3 2 0 707.20 13.30 0
3 2 0 688.22 33.93 0
-3 -2 0 734.56 13.42 0
4 2 0 684.51 12.06 0
4 2 0 669.49 20.36 0
-4 -2 0 696.60 10.12 0
5 2 0 4.16 11.51 0
5 2 0 0.40 6.41 0
6 2 0 612.31 16.30 0
6 2 0 623.86 11.05 0
7 2 0 804.22 11.52 0
7 2 0 808.62 16.87 0
8 2 0 67.76 11.62 0
8 2 0 52.32 6.12 0
9 2 0 13.20 8.55 0
9 2 0 14.15 11.37 0
8 -3 0 6.35 6.32 0
8 -3 0 18.22 9.56 0
8 -3 0 6.86 6.15 0
7 -3 0 15.17 8.95 0
7 -3 0 -0.64 5.57 0
6 -3 0 73.23 8.03 0
6 -3 0 89.84 8.84 0
5 -3 0 454.89 9.81 0
5 -3 0 456.75 10.44 0
4 -3 0 960.72 12.59 0
4 -3 0 939.30 10.11 0
3 -3 0 93.47 6.95 0
3 -3 0 95.50 7.98 0
2 -3 0 196.47 8.61 0
-2 3 0 194.19 8.76 0
-1 3 0 2403.62 19.56 0
1 -3 0 2429.08 19.41 0
0 3 0 187.03 9.84 0
0 -3 0 177.94 10.11 0
-1 -3 0 178.67 10.53 0
1 3 0 173.53 10.17 0
2 3 0 6088.30 29.71 0
-2 -3 0 6088.81 30.13 0
3 3 0 637.34 11.89 0
-3 -3 0 635.15 12.12 0
-4 -3 0 14.49 8.66 0
4 3 0 25.43 6.02 0
5 3 0 376.60 10.24 0
-5 -3 0 387.99 8.29 0
6 3 0 920.90 12.17 0
7 3 0 10.08 14.62 0
7 3 0 9.50 7.99 0
8 3 0 69.78 15.33 0
8 3 0 60.87 8.37 0
9 3 0 159.84 20.11 0
9 3 0 141.67 9.40 0
7 -4 0 25.66 9.13 0
7 -4 0 22.68 8.25 0
6 -4 0 247.50 10.08 0
6 -4 0 245.84 9.05 0
5 -4 0 853.04 9.86 0
5 -4 0 896.81 12.11 0
4 -4 0 6.45 9.16 0
4 -4 0 7.72 7.35 0
3 -4 0 73.07 8.89 0
3 -4 0 80.65 7.79 0
2 -4 0 243.35 10.64 0
2 -4 0 249.42 8.73 0
-2 4 0 239.26 8.53 0
-1 4 0 253.83 8.34 0
1 -4 0 263.74 8.43 0
0 -4 0 2156.20 17.10 0
0 4 0 2156.52 17.11 0
-1 -4 0 2572.39 18.76 0
1 4 0 2545.81 18.76 0
-2 -4 0 13.34 7.79 0
2 4 0 3.29 7.73 0
-3 -4 0 222.06 15.10 0
3 4 0 207.85 8.79 0
-3 -4 0 220.53 9.11 0
4 4 0 1539.25 14.32 0
-4 -4 0 1610.89 14.84 0
-5 -4 0 581.03 10.90 0
5 4 0 552.12 8.85 0
-6 -4 0 -5.37 8.21 0
6 4 0 8.07 7.98 0
7 4 0 223.37 8.95 0
8 4 0 128.44 8.90 0
9 4 0 92.97 9.20 0
7 -5 0 26.71 6.49 0
7 -5 0 82.89 9.71 0
6 -5 0 20.45 8.18 0
6 -5 0 9.61 8.92 0
5 -5 0 5.50 5.96 0
5 -5 0 7.28 7.56 0
4 -5 0 576.60 10.13 0
4 -5 0 577.25 9.17 0
3 -5 0 397.10 8.47 0
3 -5 0 380.16 9.15 0
-3 5 0 380.22 9.26 0
2 -5 0 0.97 7.12 0
-2 5 0 5.77 7.36 0
2 -5 0 0.46 9.02 0
-1 5 0 626.80 10.51 0
1 -5 0 636.73 10.53 0
1 -5 0 631.58 11.81 0
0 5 0 1407.53 13.45 0
0 -5 0 1415.93 13.65 0
1 5 0 19.32 7.45 0
-1 -5 0 20.29 7.36 0
-2 -5 0 295.12 9.19 0
-2 -5 0 303.84 11.29 0
2 5 0 319.91 9.25 0
-3 -5 0 1136.96 12.94 0
-3 -5 0 1150.70 19.54 0
3 5 0 1088.52 12.59 0
-4 -5 0 2.99 17.22 0
-4 -5 0 3.37 16.00 0
4 5 0 5.13 7.68 0
-4 -5 0 5.30 8.33 0
5 5 0 184.95 8.88 0
-5 -5 0 208.31 9.16 0
6 5 0 487.97 10.12 0
-6 -5 0 507.22 10.69 0
7 5 0 66.39 8.01 0
8 5 0 103.86 8.77 0
9 5 0 293.67 11.16 0
6 -6 0 22.53 8.91 0
6 -6 0 2.34 8.81 0
5 -6 0 158.83 9.74 0
5 -6 0 145.72 8.65 0
4 -6 0 529.71 10.99 0
4 -6 0 544.22 10.34 0
3 -6 0 250.72 9.70 0
3 -6 0 251.52 8.76 0
-3 6 0 263.08 8.87 0
2 -6 0 203.55 8.49 0
-2 6 0 220.28 8.56 0
2 -6 0 228.44 7.61 0
1 -6 0 39.03 7.92 0
-1 6 0 49.43 7.50 0
1 -6 0 45.84 8.86 0
0 -6 0 51.03 8.11 0
0 -6 0 62.59 9.37 0
0 6 0 57.40 7.96 0
-1 -6 0 1983.09 15.51 0
1 6 0 1968.55 15.49 0
-1 -6 0 2023.40 17.61 0
-2 -6 0 364.87 9.71 0
-2 -6 0 354.53 12.97 0
2 6 0 359.68 9.54 0
3 6 0 120.10 8.49 0
-3 -6 0 117.25 12.11 0
-3 -6 0 118.93 8.66 0
-4 -6 0 120.86 9.20 0
4 6 0 108.32 8.10 0
-4 -6 0 112.35 13.29 0
-4 -6 0 118.33 12.77 0
5 6 0 958.94 11.91 0
-5 -6 0 909.07 12.34 0
6 6 0 152.08 8.92 0
-6 -6 0 169.23 9.07 0
-7 -6 0 222.05 9.21 0
7 6 0 215.03 9.02 0
8 6 0 223.02 9.66 0
9 6 0 7.39 9.56 0
5 -7 0 6.44 8.83 0
5 -7 0 20.90 8.78 0
4 -7 0 233.03 8.05 0
4 -7 0 234.24 9.43 0
3 -7 0 223.36 8.83 0
-3 7 0 237.56 8.82 0
3 -7 0 224.80 9.84 0
2 -7 0 17.86 7.40 0
-2 7 0 14.81 7.39 0
2 -7 0 23.49 8.62 0
1 -7 0 54.60 7.65 0
-1 7 0 52.05 8.06 0
1 -7 0 57.28 9.14 0
0 7 0 617.21 10.39 0
0 -7 0 623.24 11.81 0
0 -7 0 630.19 10.47 0
-1 -7 0 52.81 9.18 0
1 7 0 45.42 7.55 0
-1 -7 0 49.92 7.78 0
2 7 0 22.76 7.33 0
-2 -7 0 17.57 9.04 0
-2 -7 0 20.50 7.54 0
3 7 0 918.54 11.47 0
-3 -7 0 884.96 11.58 0
-3 -7 0 896.26 15.97 0
-4 -7 0 524.38 10.50 0
-4 -7 0 501.05 14.95 0
4 7 0 532.46 9.93 0
5 7 0 11.54 8.02 0
-5 -7 0 16.88 8.13 0
-6 -7 0 357.99 8.05 0
6 7 0 388.24 9.79 0
-7 -7 0 113.03 9.10 0
7 7 0 92.20 9.04 0
-8 -7 0 -2.19 6.11 0
8 7 0 9.47 8.79 0
4 -8 0 24.64 9.94 0
4 -8 0 29.72 9.34 0
3 -8 0 10.27 9.02 0
-3 8 0 3.00 8.16 0
3 -8 0 9.32 8.29 0
2 -8 0 78.03 9.83 0
2 -8 0 104.33 8.70 0
-2 8 0 118.39 8.38 0
1 -8 0 284.48 9.31 0
1 -8 0 265.82 10.03 0
-1 8 0 274.54 9.35 0
0 -8 0 21.67 7.96 0
0 -8 0 12.15 9.05 0
0 8 0 17.48 7.59 0
-1 -8 0 29.02 7.98 0
1 8 0 29.62 8.07 0
-1 -8 0 35.36 9.01 0
2 8 0 460.10 9.90 0
-2 -8 0 383.30 9.84 0
-2 -8 0 408.33 11.29 0
-3 -8 0 79.84 8.52 0
-3 -8 0 78.78 11.44 0
3 8 0 86.68 8.38 0
-4 -8 0 359.12 10.21 0
4 8 0 362.45 9.69 0
-4 -8 0 335.40 13.52 0
-5 -8 0 382.96 21.35 0
5 8 0 414.56 9.89 0
-5 -8 0 409.89 8.72 0
-5 -8 0 392.03 20.57 0
-6 -8 0 -0.51 8.78 0
6 8 0 8.84 8.12 0
-7 -8 0 11.67 8.89 0
7 8 0 2.94 5.95 0
2 -9 0 67.25 8.94 0
-2 9 0 61.73 9.01 0
2 -9 0 42.40 10.21 0
-1 9 0 4.86 8.37 0
1 -9 0 14.24 9.51 0
1 -9 0 7.76 8.70 0
0 -9 0 56.00 8.47 0
0 9 0 50.63 8.48 0
0 -9 0 57.24 9.63 0
-1 -9 0 56.44 9.81 0
1 9 0 70.94 8.19 0
-1 -9 0 70.05 8.54 0
2 9 0 30.15 8.02 0
-2 -9 0 14.99 9.45 0
-2 -9 0 35.43 8.13 0
-3 -9 0 325.33 9.97 0
3 9 0 336.66 9.69 0
-3 -9 0 326.76 11.32 0
-4 -9 0 477.56 15.20 0
4 9 0 508.76 10.71 0
-4 -9 0 508.75 11.25 0
-5 -9 0 1.84 8.74 0
-5 -9 0 4.37 14.45 0
5 9 0 6.55 8.50 0
-5 -9 0 0.48 13.61 0
6 9 0 0.10 8.70 0
-6 -9 0 4.94 9.21 0
1 10 0 71.10 9.09 0
-1 -10 0 48.51 10.76 0
-1 -10 0 71.55 9.30 0
-2 -10 0 404.19 12.74 0
2 10 0 299.90 11.32 0
-2 -10 0 429.47 11.35 0
-3 -10 0 23.84 12.25 0
3 10 0 31.12 8.79 0
-3 -10 0 21.92 9.09 0
-4 -10 0 28.21 12.42 0
-4 -10 0 18.20 9.46 0
-3 -10 1 -2.11 9.37 0
-3 -10 1 9.39 12.11 0
3 10 -1 2.65 8.83 0
-2 -10 1 31.06 10.61 0
-2 -10 1 45.06 9.59 0
2 10 -1 57.17 9.14 0
-1 -10 1 45.36 9.39 0
1 10 -1 43.49 11.25 0
-1 -10 1 66.84 10.97 0
6 9 -1 146.56 10.66 0
-6 -9 1 173.53 11.26 0
-5 -9 1 17.25 20.35 0
5 9 -1 16.36 8.46 0
-5 -9 1 17.59 9.15 0
-4 -9 1 95.14 9.41 0
-4 -9 1 82.40 11.96 0
4 9 -1 105.93 8.70 0
-3 -9 1 373.89 11.96 0
-3 -9 1 413.06 10.87 0
3 9 -1 395.34 10.26 0
2 9 -1 30.25 8.40 0
-2 -9 1 23.04 8.95 0
-2 -9 1 14.67 9.45 0
1 9 -1 20.84 8.06 0
-1 -9 1 7.99 9.33 0
-1 -9 1 12.77 8.32 0
0 -9 1 241.77 11.28 0
0 9 -1 270.97 10.03 0
0 -9 1 287.51 10.02 0
-1 9 -1 118.78 9.27 0
1 -9 1 130.17 10.13 0
1 -9 1 110.90 9.11 0
2 -9 1 -2.69 9.06 0
2 -9 1 -1.29 10.24 0
-2 9 -1 19.22 9.14 0
7 8 -1 123.05 9.79 0
-7 -8 1 108.82 9.83 0
-6 -8 1 6.61 9.06 0
6 8 -1 8.75 8.55 0
-5 -8 1 100.10 9.03 0
5 8 -1 75.72 8.51 0
-4 -8 1 785.99 18.50 0
4 8 -1 805.17 11.42 0
-4 -8 1 848.76 12.02 0
-3 -8 1 140.11 8.96 0
3 8 -1 152.68 8.39 0
-3 -8 1 134.92 11.71 0
-2 -8 1 77.74 8.30 0
-2 -8 1 79.42 11.79 0
2 8 -1 67.22 7.73 0
1 8 -1 95.49 8.29 0
-1 -8 1 94.35 9.53 0
-1 -8 1 99.76 8.46 0
0 -8 1 48.38 9.58 0
0 8 -1 33.09 7.72 0
0 -8 1 39.27 7.86 0
-1 8 -1 40.25 7.80 0
1 -8 1 35.86 9.34 0
1 -8 1 42.88 8.11 0
2 -8 1 387.46 10.70 0
2 -8 1 392.91 11.14 0
-2 8 -1 418.62 10.28 0
3 -8 1 101.27 8.98 0
3 -8 1 119.32 9.96 0
4 -8 1 12.71 8.56 0
4 -8 1 2.51 9.63 0
8 7 -1 5.20 9.16 0
-7 -7 1 -0.86 9.03 0
7 7 -1 -2.04 8.76 0
6 7 -1 1163.60 12.76 0
-6 -7 1 1138.01 13.46 0
-5 -7 1 614.49 11.27 0
5 7 -1 608.35 10.83 0
-4 -7 1 17.42 8.12 0
-4 -7 1 15.50 11.81 0
4 7 -1 16.90 7.48 0
3 7 -1 323.25 9.45 0
-3 -7 1 314.37 12.49 0
-3 -7 1 333.45 11.25 0
2 7 -1 423.70 9.85 0
-2 -7 1 415.10 11.11 0
-2 -7 1 434.18 9.91 0
-1 -7 1 42.49 8.98 0
1 7 -1 51.20 7.31 0
-1 -7 1 44.73 7.62 0
0 -7 1 18.65 7.46 0
0 7 -1 14.74 7.35 0
0 -7 1 14.60 9.18 0
-1 7 -1 543.14 11.67 0
1 -7 1 574.30 10.36 0
1 -7 1 553.22 11.58 0
2 -7 1 356.91 9.59 0
-2 7 -1 322.41 9.53 0
2 -7 1 342.34 10.62 0
3 -7 1 170.44 8.79 0
3 -7 1 159.85 9.86 0
4 -7 1 214.78 10.42 0
4 -7 1 213.21 9.41 0
5 -7 1 3.77 8.64 0
5 -7 1 0.39 8.97 0
8 6 -1 31.74 8.95 0
7 6 -1 586.70 10.99 0
-6 -6 1 287.29 9.61 0
6 6 -1 278.76 9.39 0
5 6 -1 104.97 8.14 0
-5 -6 1 113.41 8.40 0
4 6 -1 238.90 8.91 0
-4 -6 1 234.11 9.57 0
-4 -6 1 231.30 16.55 0
-3 -6 1 47.12 11.17 0
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4 6 9 -0.04 8.07 0
-4 -6 -9 0.55 8.59 0
5 6 9 205.14 9.52 0
-5 -6 -9 193.79 10.25 0
-5 -6 -9 208.90 10.19 0
-3 -7 -9 15.62 8.69 0
3 7 9 9.18 8.65 0
-1 -5 10 115.31 9.49 0
1 5 -10 81.61 10.44 0
0 5 -10 14.13 10.54 0
0 -5 10 22.91 9.62 0
-1 5 -10 58.87 10.29 0
1 -5 10 75.11 9.53 0
-2 -4 10 83.99 9.41 0
2 4 -10 84.87 10.30 0
-1 -4 10 43.74 9.01 0
1 4 -10 34.40 9.87 0
0 -4 10 273.92 9.98 0
0 4 -10 258.17 10.83 0
-1 4 -10 74.20 9.42 0
1 -4 10 70.42 9.12 0
-2 4 -10 14.24 6.79 0
2 -4 10 5.59 6.47 0
-3 4 -10 22.49 9.80 0
3 -4 10 23.94 9.46 0
3 3 -10 -1.70 9.50 0
2 3 -10 66.62 9.94 0
-1 -3 10 291.88 10.17 0
1 3 -10 303.11 10.52 0
0 -3 10 63.53 8.62 0
0 3 -10 66.39 8.95 0
-1 3 -10 -1.44 8.77 0
1 -3 10 13.10 8.32 0
-2 3 -10 33.76 9.24 0
2 -3 10 39.28 8.79 0
-3 3 -10 71.23 9.51 0
3 -3 10 73.15 8.92 0
-4 3 -10 89.95 9.91 0
4 -3 10 53.13 7.16 0
4 2 -10 12.20 11.37 0
3 2 -10 45.85 12.98 0
3 2 -10 45.75 14.13 0
3 2 -10 61.39 9.72 0
2 2 -10 119.90 17.91 0
2 2 -10 117.06 9.91 0
2 2 -10 114.51 16.87 0
-1 -2 10 15.52 7.93 0
1 2 -10 26.15 8.89 0
0 -2 10 21.82 8.34 0
0 2 -10 25.61 8.91 0
1 -2 10 341.02 9.66 0
-1 2 -10 319.46 7.77 0
-2 2 -10 44.89 9.06 0
2 -2 10 37.82 8.23 0
-3 2 -10 66.32 9.32 0
3 -2 10 49.95 8.69 0
-4 2 -10 224.12 10.35 0
4 -2 10 237.13 15.28 0
4 -2 10 226.26 9.91 0
5 -2 10 96.87 13.66 0
-5 2 -10 80.38 9.93 0
5 -2 10 1.03 8.69 0
4 1 -10 137.63 10.55 0
4 1 -10 188.94 10.56 0
3 1 -10 9.89 10.28 0
3 1 -10 21.69 8.99 0
2 1 -10 121.03 11.36 0
2 1 -10 122.98 9.18 0
1 1 -10 188.22 9.34 0
1 1 -10 186.70 11.92 0
0 -1 10 476.09 10.19 0
0 1 -10 480.51 16.97 0
0 1 -10 483.76 10.33 0
1 -1 10 111.40 8.28 0
-1 1 -10 123.36 15.36 0
-1 1 -10 102.34 6.32 0
1 -1 10 120.92 12.93 0
2 -1 10 100.56 8.62 0
-2 1 -10 105.68 13.44 0
-2 1 -10 96.61 8.85 0
2 -1 10 108.14 12.18 0
-3 1 -10 198.82 9.37 0
3 -1 10 216.27 13.22 0
3 -1 10 201.25 9.13 0
4 -1 10 24.55 10.23 0
-4 1 -10 24.11 8.97 0
4 -1 10 18.46 6.10 0
5 -1 10 41.13 10.73 0
-5 1 -10 44.20 9.79 0
5 -1 10 34.84 8.64 0
4 0 -10 22.45 9.07 0
4 0 -10 23.07 9.39 0
3 0 -10 42.16 10.89 0
3 0 -10 60.68 8.78 0
2 0 -10 212.82 10.04 0
2 0 -10 207.88 9.57 0
1 0 -10 384.87 9.99 0
1 0 -10 378.54 11.25 0
0 0 10 14.29 9.28 0
0 0 -10 12.16 8.17 0
0 0 -10 11.92 8.10 0
1 0 10 157.28 11.20 0
1 0 10 157.15 8.60 0
-1 0 -10 160.81 11.72 0
-1 0 -10 148.53 9.04 0
2 0 10 313.97 9.50 0
2 0 10 342.62 10.90 0
-2 0 -10 343.16 11.86 0
-2 0 -10 337.49 9.87 0
3 0 10 112.64 8.60 0
-3 0 -10 105.33 12.10 0
-3 0 -10 104.72 9.09 0
3 0 10 108.12 10.30 0
4 0 10 94.63 6.83 0
-4 0 -10 106.85 11.56 0
4 0 10 97.58 8.81 0
-4 0 -10 90.91 8.77 0
5 0 10 7.35 10.21 0
-5 0 -10 3.90 8.40 0
5 0 10 3.41 8.07 0
6 0 10 1.61 11.17 0
-6 0 -10 8.30 6.95 0
6 0 10 -2.63 8.25 0
3 -1 -10 78.21 11.36 0
3 -1 -10 108.28 9.44 0
2 -1 -10 8.03 10.27 0
2 -1 -10 1.32 8.68 0
1 -1 -10 95.52 8.85 0
1 -1 -10 88.42 8.78 0
-1 1 10 80.14 10.34 0
0 1 10 396.55 10.07 0
0 -1 -10 361.00 7.47 0
0 -1 -10 386.74 10.27 0
1 1 10 46.95 9.81 0
-1 -1 -10 63.93 10.28 0
-1 -1 -10 37.60 8.25 0
2 1 10 164.90 8.66 0
2 1 10 163.40 10.45 0
-2 -1 -10 161.61 11.09 0
-2 -1 -10 154.18 6.82 0
3 1 10 408.35 9.78 0
-3 -1 -10 412.32 13.07 0
-3 -1 -10 389.50 10.16 0
3 1 10 397.45 11.80 0
4 1 10 8.72 8.13 0
-4 -1 -10 -2.62 8.58 0
4 1 10 0.29 8.14 0
-4 -1 -10 3.97 6.15 0
5 1 10 87.62 8.99 0
-5 -1 -10 103.26 9.65 0
5 1 10 93.06 10.85 0
-5 -1 -10 84.76 6.99 0
6 1 10 95.71 9.44 0
-6 -1 -10 79.61 9.93 0
6 1 10 86.26 9.49 0
-6 -1 -10 82.07 7.29 0
3 -2 -10 5.47 8.69 0
3 -2 -10 11.60 9.05 0
-2 2 10 39.46 8.37 0
2 -2 -10 31.28 10.16 0
2 -2 -10 26.15 6.26 0
1 -2 -10 150.07 9.46 0
1 -2 -10 142.57 6.62 0
-1 2 10 178.04 9.37 0
0 2 10 134.02 8.58 0
0 -2 -10 144.02 8.61 0
0 -2 -10 140.88 8.88 0
1 2 10 179.86 9.04 0
-1 -2 -10 181.74 9.46 0
-1 -2 -10 180.99 8.74 0
2 2 10 258.70 9.43 0
-2 -2 -10 263.05 9.93 0
-2 -2 -10 223.17 8.93 0
-3 -2 -10 12.04 10.48 0
-3 -2 -10 8.30 8.35 0
3 2 10 12.38 8.05 0
4 2 10 2.96 8.28 0
-4 -2 -10 21.87 10.81 0
4 2 10 12.45 7.80 0
-4 -2 -10 10.19 8.61 0
5 2 10 145.33 9.47 0
-5 -2 -10 137.58 9.85 0
5 2 10 147.25 9.21 0
-5 -2 -10 149.88 9.64 0
6 2 10 29.40 8.95 0
6 2 10 18.55 9.05 0
-6 -2 -10 28.84 9.36 0
-6 -2 -10 19.31 9.41 0
-2 3 10 -2.80 8.74 0
2 -3 -10 10.33 8.51 0
2 -3 -10 16.92 8.61 0
1 -3 -10 13.35 8.42 0
-1 3 10 5.99 8.26 0
1 -3 -10 13.20 8.30 0
0 -3 -10 562.20 10.92 0
0 3 10 626.87 11.41 0
0 -3 -10 594.20 11.63 0
1 3 10 453.56 10.73 0
-1 -3 -10 437.48 10.92 0
-1 -3 -10 418.00 8.28 0
2 3 10 76.09 7.98 0
-2 -3 -10 67.15 9.03 0
-2 -3 -10 61.18 8.78 0
-3 -3 -10 8.25 8.44 0
-3 -3 -10 11.50 5.96 0
3 3 10 8.35 8.19 0
-4 -3 -10 307.45 10.48 0
4 3 10 293.13 9.88 0
-4 -3 -10 254.33 9.65 0
5 3 10 79.91 8.88 0
-5 -3 -10 78.07 9.22 0
-5 -3 -10 79.47 6.71 0
6 3 10 -6.44 8.53 0
6 3 10 0.29 9.04 0
-6 -3 -10 -0.67 9.55 0
-6 -3 -10 12.00 9.25 0
1 -4 -10 194.07 10.21 0
-1 4 10 256.49 9.95 0
1 -4 -10 208.97 7.93 0
0 4 10 21.20 8.72 0
0 -4 -10 24.69 6.33 0
0 -4 -10 28.45 8.62 0
1 4 10 12.02 8.57 0
-1 -4 -10 11.26 8.77 0
-1 -4 -10 11.67 8.25 0
2 4 10 114.10 8.89 0
-2 -4 -10 107.19 9.05 0
-2 -4 -10 115.18 8.86 0
-3 -4 -10 104.28 9.24 0
-3 -4 -10 82.38 9.00 0
3 4 10 90.28 8.90 0
-4 -4 -10 33.63 8.84 0
4 4 10 27.75 8.66 0
-4 -4 -10 31.79 8.80 0
-5 -4 -10 58.48 9.75 0
5 4 10 78.18 9.19 0
-5 -4 -10 72.22 9.14 0
-6 -4 -10 16.23 9.52 0
0 5 10 0.57 8.66 0
0 -5 -10 -0.31 6.18 0
0 -5 -10 4.56 8.83 0
1 5 10 195.88 9.70 0
-1 -5 -10 182.08 9.63 0
-1 -5 -10 202.01 9.77 0
2 5 10 71.20 8.93 0
-2 -5 -10 60.21 6.53 0
-2 -5 -10 76.19 9.00 0
-3 -5 -10 6.92 6.21 0
-3 -5 -10 1.57 6.30 0
3 5 10 12.95 8.53 0
-4 -5 -10 78.83 9.32 0
4 5 10 82.22 8.96 0
-4 -5 -10 97.67 9.35 0
-5 -5 -10 5.80 9.57 0
5 5 10 -1.41 9.26 0
-5 -5 -10 4.19 9.28 0
-1 -3 11 72.47 10.11 0
1 3 -11 76.33 10.12 0
0 -3 11 117.16 9.10 0
0 3 -11 107.74 9.77 0
1 -3 11 6.60 9.24 0
-1 3 -11 3.21 9.79 0
-2 3 -11 32.18 10.26 0
2 -3 11 22.29 9.55 0
2 2 -11 82.95 7.91 0
1 2 -11 126.60 9.91 0
0 -2 11 20.15 8.80 0
0 2 -11 9.96 9.13 0
1 -2 11 88.15 9.08 0
-1 2 -11 79.82 7.13 0
2 -2 11 153.89 7.25 0
-2 2 -11 164.30 10.04 0
-3 2 -11 27.94 6.89 0
3 -2 11 30.22 9.17 0
2 1 -11 65.66 9.62 0
2 1 -11 74.26 13.74 0
1 1 -11 9.71 14.28 0
1 1 -11 15.75 8.95 0
0 1 -11 156.78 17.19 0
0 1 -11 138.78 9.83 0
1 -1 11 155.57 7.01 0
-1 1 -11 164.41 19.58 0
-1 1 -11 179.16 9.56 0
2 -1 11 -4.00 8.38 0
2 -1 11 2.58 15.09 0
-2 1 -11 6.90 8.85 0
3 -1 11 35.78 8.70 0
3 -1 11 38.76 12.68 0
-3 1 -11 42.58 6.70 0
4 -1 11 -0.48 8.58 0
-4 1 -11 73.71 9.99 0
4 -1 11 61.76 11.94 0
2 0 -11 59.38 11.49 0
2 0 -11 67.12 9.44 0
1 0 -11 120.55 9.61 0
1 0 -11 109.94 11.92 0
0 0 -11 17.95 10.98 0
0 0 11 11.94 10.73 0
0 0 -11 9.81 8.44 0
-1 0 -11 66.42 11.73 0
1 0 11 64.24 11.02 0
-1 0 -11 71.40 8.91 0
2 0 11 191.83 9.36 0
-2 0 -11 222.82 15.29 0
-2 0 -11 190.70 9.76 0
2 0 11 206.27 12.20 0
3 0 11 12.64 8.53 0
3 0 11 3.00 10.34 0
-3 0 -11 7.62 11.14 0
-3 0 -11 10.72 9.06 0
4 0 11 4.70 8.61 0
-4 0 -11 1.71 8.81 0
-4 0 -11 3.32 9.53 0
4 0 11 0.02 10.57 0
2 -1 -11 108.92 11.94 0
2 -1 -11 114.03 7.99 0
-1 1 11 4.57 8.59 0
1 -1 -11 11.84 8.61 0
1 -1 -11 9.81 8.70 0
0 -1 -11 55.98 11.36 0
0 -1 -11 68.87 6.60 0
0 1 11 79.35 9.43 0
1 1 11 167.55 11.85 0
-1 -1 -11 167.15 11.79 0
-1 -1 -11 171.45 9.47 0
2 1 11 18.97 10.03 0
-2 -1 -11 21.18 8.91 0
-2 -1 -11 21.58 8.75 0
3 1 11 1.84 8.76 0
3 1 11 5.79 8.43 0
-3 -1 -11 11.10 11.09 0
-3 -1 -11 1.25 8.77 0
4 1 11 -3.52 5.90 0
-4 -1 -11 145.18 10.41 0
-4 -1 -11 134.23 7.48 0
4 1 11 146.06 11.53 0
5 1 11 4.90 8.79 0
-5 -1 -11 38.83 9.66 0
5 1 11 40.14 11.31 0
-5 -1 -11 49.95 9.71 0
-1 2 11 146.36 10.27 0
1 -2 -11 135.12 10.04 0
1 -2 -11 120.77 10.16 0
0 2 11 166.13 9.94 0
0 -2 -11 163.45 7.12 0
0 -2 -11 154.09 11.73 0
-1 -2 -11 13.45 8.67 0
1 2 11 11.37 8.50 0
-1 -2 -11 22.98 8.80 0
2 2 11 114.50 9.26 0
-2 -2 -11 126.12 9.57 0
-2 -2 -11 96.50 6.97 0
-3 -2 -11 98.39 9.44 0
-3 -2 -11 80.44 9.11 0
3 2 11 99.18 9.24 0
4 2 11 -5.82 8.67 0
-4 -2 -11 7.21 11.72 0
-4 -2 -11 4.13 6.52 0
4 2 11 19.19 8.78 0
5 2 11 -1.65 8.46 0
-5 -2 -11 37.58 9.84 0
5 2 11 28.58 11.45 0
-5 -2 -11 41.51 9.16 0
0 3 11 42.98 9.28 0
0 -3 -11 48.19 9.13 0
0 -3 -11 44.92 9.30 0
1 3 11 155.87 9.89 0
-1 -3 -11 166.45 10.23 0
-1 -3 -11 144.53 9.50 0
2 3 11 15.23 8.61 0
-2 -3 -11 13.82 8.97 0
-2 -3 -11 20.08 8.73 0
-3 -3 -11 1.63 9.07 0
-3 -3 -11 5.44 8.83 0
3 3 11 8.04 8.64 0
-4 -3 -11 21.73 9.40 0
-4 -3 -11 32.37 9.20 0
4 3 11 22.53 8.91 0
1 4 11 -1.89 9.30 0
-1 -4 -11 -0.70 9.27 0
-1 -4 -11 14.77 9.27 0
2 4 11 -3.83 9.15 0
-2 -4 -11 19.84 9.05 0
-2 -4 -11 7.34 9.10 0
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-3 -4 -11 78.16 10.09 0
-3 -4 -11 80.08 9.57 0
;
_shelx_hkl_checksum 94884
_shelx_res_file
;
ss1605f.res created by SHELXL-2014/7
TITL Co(NCS)2(MeOH)2(3,5-Dimethylpyridine) in P-1 at 170K
CELL 0.71073 7.7027 7.8688 9.1970 87.403 81.419 76.295
ZERR 1.00 0.0005 0.0005 0.0005 0.005 0.005 0.005
LATT 1
SFAC C H N S CO O
UNIT 18 26 4 2 1 2
TEMP -103
BOND $H
L.S. 10
ACTA
HTAB
EQIV $1 x, y-1, z
HTAB O1 S1_$1
HTAB C15 N1
WGHT 0.050300 0.241200
FVAR 1.40573
CO1 5 0.000000 0.500000 0.500000 10.50000 0.03238 0.02301 =
0.02244 -0.00096 -0.00600 -0.01104
N1 3 0.134279 0.668817 0.371936 11.00000 0.04187 0.03146 =
0.02636 0.00066 -0.00564 -0.01604
C1 1 0.206362 0.778230 0.325290 11.00000 0.03300 0.02986 =
0.02259 -0.00339 -0.00618 -0.00703
S1 4 0.308077 0.930601 0.256992 11.00000 0.04560 0.03036 =
0.03578 -0.00176 -0.00037 -0.01838
O1 6 0.226252 0.283439 0.458083 11.00000 0.03285 0.03026 =
0.04275 -0.01025 -0.00540 -0.00886
AFIX 3
H1 2 0.241612 0.191669 0.409803 11.00000 -1.20000
AFIX 0
C2 1 0.411482 0.296143 0.438034 11.00000 0.03081 0.04274 =
0.05121 -0.00556 -0.00917 -0.01139
AFIX 137
H2A 2 0.445467 0.333966 0.336963 11.00000 -1.50000
H2B 2 0.489148 0.181605 0.456602 11.00000 -1.50000
H2C 2 0.426091 0.381518 0.506871 11.00000 -1.50000
AFIX 0
N11 3 0.111844 0.567804 0.685214 11.00000 0.03338 0.02552 =
0.02402 -0.00181 -0.00641 -0.01013
C11 1 0.160708 0.449226 0.789925 11.00000 0.03665 0.02260 =
0.02781 -0.00141 -0.00705 -0.01040
AFIX 43
H11 2 0.151417 0.332673 0.777452 11.00000 -1.20000
AFIX 0
C12 1 0.224151 0.487069 0.915625 11.00000 0.03036 0.02995 =
0.02516 -0.00143 -0.00374 -0.00892
C13 1 0.235770 0.658448 0.931266 11.00000 0.03198 0.03135 =
0.02608 -0.00591 -0.00509 -0.00978
AFIX 43
H13 2 0.277989 0.689995 1.015767 11.00000 -1.20000
AFIX 0
C14 1 0.186527 0.784117 0.825099 11.00000 0.03224 0.02597 =
0.02923 -0.00448 -0.00265 -0.00958
C15 1 0.126288 0.731911 0.703336 11.00000 0.03229 0.02488 =
0.02609 -0.00076 -0.00505 -0.00914
AFIX 43
H15 2 0.093664 0.816503 0.629149 11.00000 -1.20000
AFIX 0
C16 1 0.277960 0.347620 1.028052 11.00000 0.04181 0.03390 =
0.02987 0.00274 -0.01137 -0.01095
AFIX 137
H16A 2 0.388234 0.264035 0.986674 11.00000 -1.50000
H16B 2 0.180703 0.286391 1.055391 11.00000 -1.50000
H16C 2 0.300064 0.401418 1.115468 11.00000 -1.50000
AFIX 0
C17 1 0.198300 0.970999 0.837467 11.00000 0.04796 0.02834 =
0.04097 -0.00502 -0.00965 -0.01613
AFIX 137
H17A 2 0.217947 1.021803 0.738837 11.00000 -1.50000
H17B 2 0.299138 0.974728 0.889886 11.00000 -1.50000
H17C 2 0.085481 1.038157 0.891733 11.00000 -1.50000
AFIX 0
HKLF 4
REM Co(NCS)2(MeOH)2(3,5-Dimethylpyridine) in P-1 at 170K
REM R1 = 0.0344 for 2052 Fo > 4sig(Fo) and 0.0430 for all 2431 data
REM 127 parameters refined using 0 restraints
END
WGHT 0.0503 0.2412
REM Instructions for potential hydrogen bonds
HTAB O1 S1_$1
HTAB C15 N1
REM Highest difference peak 0.366, deepest hole -0.367, 1-sigma level 0.065
Q1 1 0.1399 0.5668 0.4767 11.00000 0.05 0.37
Q2 1 0.1431 0.3644 0.4855 11.00000 0.05 0.34
Q3 1 0.1791 1.0083 0.9669 11.00000 0.05 0.34
Q4 1 0.1369 0.3785 0.4470 11.00000 0.05 0.32
Q5 1 0.3253 0.9938 0.7803 11.00000 0.05 0.31
Q6 1 0.1129 0.5968 0.4477 11.00000 0.05 0.31
Q7 1 0.1458 0.5183 0.5674 11.00000 0.05 0.30
Q8 1 0.0242 0.5966 0.3873 11.00000 0.05 0.30
Q9 1 -0.0092 0.5540 0.6340 11.00000 0.05 0.29
Q10 1 0.0527 0.3582 0.4248 11.00000 0.05 0.28
Q11 1 0.1190 0.3732 0.5691 11.00000 0.05 0.27
Q12 1 0.0766 0.4400 0.6156 11.00000 0.05 0.25
Q13 1 0.2216 0.3857 1.1327 11.00000 0.05 0.25
Q14 1 0.1464 0.7634 0.7770 11.00000 0.05 0.24
Q15 1 0.2260 0.4799 0.8440 11.00000 0.05 0.24
Q16 1 0.4384 0.4199 0.4214 11.00000 0.05 0.23
Q17 1 0.4813 0.2396 0.3439 11.00000 0.05 0.23
Q18 1 0.4925 0.2020 0.3602 11.00000 0.05 0.23
Q19 1 0.0841 1.0482 0.8001 11.00000 0.05 0.23
Q20 1 0.2553 0.5613 0.9071 11.00000 0.05 0.22
;
_shelx_res_checksum 9896
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
Co Co1 0.0000 0.5000 0.5000 0.02492(13) Uani d 1
N N1 0.1343(3) 0.6688(3) 0.3719(2) 0.0319(4) Uani d 1
C C1 0.2064(3) 0.7782(3) 0.3253(2) 0.0282(4) Uani d 1
S S1 0.30808(9) 0.93060(7) 0.25699(6) 0.03616(16) Uani d 1
O O1 0.2263(2) 0.2834(2) 0.45808(19) 0.0347(4) Uani d 1
H H1 0.2416 0.1917 0.4098 0.042 Uiso d 1
C C2 0.4115(3) 0.2961(4) 0.4380(3) 0.0406(6) Uani d 1
H H2A 0.4455 0.3340 0.3370 0.061 Uiso calc 1
H H2B 0.4891 0.1816 0.4566 0.061 Uiso calc 1
H H2C 0.4261 0.3815 0.5069 0.061 Uiso calc 1
N N11 0.1118(3) 0.5678(2) 0.68521(19) 0.0268(4) Uani d 1
C C11 0.1607(3) 0.4492(3) 0.7899(2) 0.0281(4) Uani d 1
H H11 0.1514 0.3327 0.7775 0.034 Uiso calc 1
C C12 0.2242(3) 0.4871(3) 0.9156(2) 0.0282(4) Uani d 1
C C13 0.2358(3) 0.6584(3) 0.9313(2) 0.0291(4) Uani d 1
H H13 0.2780 0.6900 1.0158 0.035 Uiso calc 1
C C14 0.1865(3) 0.7841(3) 0.8251(2) 0.0287(4) Uani d 1
C C15 0.1263(3) 0.7319(3) 0.7033(2) 0.0272(4) Uani d 1
H H15 0.0937 0.8165 0.6291 0.033 Uiso calc 1
C C16 0.2780(3) 0.3476(3) 1.0281(2) 0.0343(5) Uani d 1
H H16A 0.3882 0.2640 0.9867 0.051 Uiso calc 1
H H16B 0.1807 0.2864 1.0554 0.051 Uiso calc 1
H H16C 0.3001 0.4014 1.1155 0.051 Uiso calc 1
C C17 0.1983(4) 0.9710(3) 0.8375(3) 0.0374(5) Uani d 1
H H17A 0.2179 1.0218 0.7388 0.056 Uiso calc 1
H H17B 0.2991 0.9747 0.8899 0.056 Uiso calc 1
H H17C 0.0855 1.0382 0.8917 0.056 Uiso calc 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 0.0324(2) 0.0230(2) 0.0224(2) -0.01104(16) -0.00600(15) -0.00096(14)
N1 0.0419(11) 0.0315(9) 0.0264(9) -0.0160(8) -0.0056(8) 0.0007(7)
C1 0.0330(11) 0.0299(10) 0.0226(9) -0.0070(9) -0.0062(8) -0.0034(8)
S1 0.0456(4) 0.0304(3) 0.0358(3) -0.0184(3) -0.0004(3) -0.0018(2)
O1 0.0328(9) 0.0303(8) 0.0428(9) -0.0089(7) -0.0054(7) -0.0103(7)
C2 0.0308(12) 0.0427(13) 0.0512(14) -0.0114(10) -0.0092(10) -0.0056(11)
N11 0.0334(10) 0.0255(9) 0.0240(8) -0.0101(7) -0.0064(7) -0.0018(7)
C11 0.0367(12) 0.0226(10) 0.0278(10) -0.0104(9) -0.0071(8) -0.0014(8)
C12 0.0304(11) 0.0300(11) 0.0252(10) -0.0089(9) -0.0037(8) -0.0014(8)
C13 0.0320(11) 0.0314(11) 0.0261(10) -0.0098(9) -0.0051(8) -0.0059(8)
C14 0.0322(11) 0.0260(10) 0.0292(10) -0.0096(9) -0.0027(8) -0.0045(8)
C15 0.0323(11) 0.0249(10) 0.0261(10) -0.0091(8) -0.0051(8) -0.0008(8)
C16 0.0418(13) 0.0339(12) 0.0299(11) -0.0110(10) -0.0114(9) 0.0027(9)
C17 0.0480(14) 0.0283(11) 0.0410(13) -0.0161(10) -0.0097(11) -0.0050(9)
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'
N N 0.0061 0.0033 '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'
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'
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
N1 Co1 N1 . 2_566 180.0
N1 Co1 O1 . 2_566 87.76(7)
N1 Co1 O1 2_566 2_566 92.24(7)
N1 Co1 O1 . . 92.24(7)
N1 Co1 O1 2_566 . 87.76(7)
O1 Co1 O1 2_566 . 180.0
N1 Co1 N11 . 2_566 92.30(7)
N1 Co1 N11 2_566 2_566 87.70(7)
O1 Co1 N11 2_566 2_566 89.25(6)
O1 Co1 N11 . 2_566 90.75(6)
N1 Co1 N11 . . 87.70(7)
N1 Co1 N11 2_566 . 92.30(7)
O1 Co1 N11 2_566 . 90.75(6)
O1 Co1 N11 . . 89.25(6)
N11 Co1 N11 2_566 . 180.0
C1 N1 Co1 . . 167.28(17)
N1 C1 S1 . . 179.04(19)
C2 O1 Co1 . . 124.49(14)
C2 O1 H1 . . 97.4
Co1 O1 H1 . . 131.5
O1 C2 H2A . . 109.5
O1 C2 H2B . . 109.5
H2A C2 H2B . . 109.5
O1 C2 H2C . . 109.5
H2A C2 H2C . . 109.5
H2B C2 H2C . . 109.5
C11 N11 C15 . . 117.71(17)
C11 N11 Co1 . . 121.05(13)
C15 N11 Co1 . . 121.16(14)
N11 C11 C12 . . 123.78(19)
N11 C11 H11 . . 118.1
C12 C11 H11 . . 118.1
C13 C12 C11 . . 116.89(19)
C13 C12 C16 . . 122.06(19)
C11 C12 C16 . . 121.05(19)
C14 C13 C12 . . 120.79(19)
C14 C13 H13 . . 119.6
C12 C13 H13 . . 119.6
C13 C14 C15 . . 117.59(19)
C13 C14 C17 . . 122.42(19)
C15 C14 C17 . . 120.0(2)
N11 C15 C14 . . 123.23(19)
N11 C15 H15 . . 118.4
C14 C15 H15 . . 118.4
C12 C16 H16A . . 109.5
C12 C16 H16B . . 109.5
H16A C16 H16B . . 109.5
C12 C16 H16C . . 109.5
H16A C16 H16C . . 109.5
H16B C16 H16C . . 109.5
C14 C17 H17A . . 109.5
C14 C17 H17B . . 109.5
H17A C17 H17B . . 109.5
C14 C17 H17C . . 109.5
H17A C17 H17C . . 109.5
H17B C17 H17C . . 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Co1 N1 . 2.0898(19)
Co1 N1 2_566 2.0898(19)
Co1 O1 2_566 2.1311(16)
Co1 O1 . 2.1311(16)
Co1 N11 2_566 2.1602(17)
Co1 N11 . 2.1602(17)
N1 C1 . 1.164(3)
C1 S1 . 1.636(2)
O1 C2 . 1.438(3)
O1 H1 . 0.8399
C2 H2A . 0.9800
C2 H2B . 0.9800
C2 H2C . 0.9800
N11 C11 . 1.342(3)
N11 C15 . 1.342(3)
C11 C12 . 1.390(3)
C11 H11 . 0.9500
C12 C13 . 1.388(3)
C12 C16 . 1.502(3)
C13 C14 . 1.386(3)
C13 H13 . 0.9500
C14 C15 . 1.388(3)
C14 C17 . 1.505(3)
C15 H15 . 0.9500
C16 H16A . 0.9800
C16 H16B . 0.9800
C16 H16C . 0.9800
C17 H17A . 0.9800
C17 H17B . 0.9800
C17 H17C . 0.9800
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
O1 H1 S1 1_545 0.84 2.45 3.2885(17) 175.3
_cod_database_fobs_code 2241953