#------------------------------------------------------------------------------
#$Date: 2016-11-16 04:08:29 +0200 (Wed, 16 Nov 2016) $
#$Revision: 188491 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/19/2241946.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_2241946
loop_
_publ_author_name
'Haque, Md Azimul'
'Davaasuren, Bambar'
'Rothenberger, Alexander'
'Wu, Tom'
_publ_section_title
;
Crystal structure of hexakis(dimethyl sulfoxide-\kO)manganese(II)
tetraiodide
;
_journal_coeditor_code WM5337
_journal_issue 12
_journal_name_full 'Acta Crystallographica Section E'
_journal_page_first 1791
_journal_page_last 1793
_journal_paper_doi 10.1107/S2056989016017904
_journal_volume 72
_journal_year 2016
_chemical_formula_iupac '[Mn (C2 H6 O S)6] I4'
_chemical_formula_moiety 'C12 H36 Mn O6 S6 2+, I4 2-'
_chemical_formula_sum 'C12 H36 I4 Mn O6 S6'
_chemical_formula_weight 1031.31
_chemical_name_systematic
;
Hexakis(dimethyl sulfoxide-\kO)manganese(II)
tetraiodide
;
_space_group_crystal_system trigonal
_space_group_IT_number 148
_space_group_name_Hall '-R 3'
_space_group_name_H-M_alt 'R -3 :H'
_symmetry_space_group_name_Hall '-R 3'
_symmetry_space_group_name_H-M 'R -3 :H'
_atom_sites_solution_hydrogens geom
_audit_creation_method SHELXL-2014/7
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 3
_cell_length_a 11.8702(10)
_cell_length_b 11.8702(10)
_cell_length_c 19.3860(18)
_cell_measurement_reflns_used 10442
_cell_measurement_temperature 200(2)
_cell_measurement_theta_max 29.50
_cell_measurement_theta_min 2.20
_cell_volume 2365.6(4)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2013)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2013)
;
_computing_data_reduction
;
X-RED32 (Stoe & Cie, 2013)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 200(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type 'Stoe IPDS-2'
_diffrn_measurement_method 'rotation method'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0450
_diffrn_reflns_limit_h_max 16
_diffrn_reflns_limit_h_min -16
_diffrn_reflns_limit_k_max 16
_diffrn_reflns_limit_k_min -16
_diffrn_reflns_limit_l_max 26
_diffrn_reflns_limit_l_min -26
_diffrn_reflns_number 7644
_diffrn_reflns_theta_full 25.000
_diffrn_reflns_theta_max 29.148
_diffrn_reflns_theta_min 2.242
_exptl_absorpt_coefficient_mu 4.754
_exptl_absorpt_correction_T_max 0.6152
_exptl_absorpt_correction_T_min 0.4151
_exptl_absorpt_correction_type numerical
_exptl_absorpt_process_details
;
(X-RED32; Stoe & Cie, 2013)
;
_exptl_crystal_colour brown
_exptl_crystal_density_diffrn 2.172
_exptl_crystal_description block
_exptl_crystal_F_000 1467
_exptl_crystal_size_max 0.160
_exptl_crystal_size_mid 0.120
_exptl_crystal_size_min 0.050
_refine_diff_density_max 0.335
_refine_diff_density_min -0.934
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.064
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 47
_refine_ls_number_reflns 1417
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.064
_refine_ls_R_factor_all 0.0198
_refine_ls_R_factor_gt 0.0172
_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^)+(0.0105P)^2^+3.7009P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0374
_refine_ls_wR_factor_ref 0.0384
_reflns_number_gt 1301
_reflns_number_total 1417
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file wm5337sup1.cif
_cod_data_source_block I
_cod_original_cell_volume 2365.6(5)
_cod_database_code 2241946
_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_estimated_absorpt_t_min 0.517
_shelx_estimated_absorpt_t_max 0.797
_shelx_hkl_file
;
1 1 0 5557.14 21.30
-2 1 0 6414.76 21.80
-1 -1 0 5141.49 20.80
-1 2 0 5158.18 20.50
2 -1 0 6093.39 21.70
1 -2 0 5442.96 21.40
3 -3 0 9999.00 20.80
0 -3 0 9037.20 20.80
0 3 0 8832.72 20.60
4 -2 0 3926.51 12.60
-2 4 0 4068.39 12.70
2 2 0 4021.10 12.60
-4 2 0 3997.90 12.80
2 -4 0 3994.10 12.70
-5 1 0 7898.31 16.20
1 4 0 6095.19 14.30
4 -5 0 7000.20 14.80
-1 -4 0 6067.29 14.20
-4 5 0 6942.01 14.40
4 1 0 4444.26 11.80
-1 5 0 4212.98 11.80
1 -5 0 3942.21 12.00
5 -4 0 4072.39 11.40
-4 -1 0 4340.87 12.10
-5 4 0 4332.87 11.80
3 3 0 4527.15 12.20
3 3 0 5719.23 12.70
-3 6 0 5481.85 12.80
-6 3 0 5856.51 13.00
6 -3 0 5683.93 12.40
3 -6 0 5674.93 13.00
-6 0 0 3880.81 10.70
0 -6 0 3421.76 10.10
-6 6 0 3929.41 10.40
6 0 0 3884.81 10.30
6 -6 0 3683.83 9.60
0 6 0 3667.13 10.50
2 5 0 1765.72 7.20
-5 7 0 1958.00 7.70
-7 2 0 1939.41 7.80
5 -7 0 1923.01 7.10
7 -2 0 1860.51 7.30
2 5 0 2102.19 8.00
7 -5 0 4935.61 11.10
-5 -2 0 5120.89 12.20
-2 7 0 5049.19 11.60
-7 5 0 5217.18 11.80
2 -7 0 4895.51 11.20
5 2 0 5263.97 11.70
1 7 0 2880.11 8.30
-7 8 0 3012.80 8.20
-8 1 0 3094.29 9.10
7 -8 0 2915.31 8.20
8 -1 0 3083.99 8.50
-4 8 0 4023.60 9.70
4 4 0 4234.38 10.10
4 4 0 3334.17 9.40
-8 4 0 4000.60 10.20
8 -4 0 3773.92 9.50
4 -8 0 3887.61 9.40
1 -8 0 1925.21 6.90
-7 -1 0 2010.00 7.60
7 1 0 2039.10 6.80
-8 7 0 2055.29 7.20
-1 8 0 2045.10 7.10
8 -7 0 2016.40 6.90
3 6 0 2062.99 7.60
3 6 0 2509.55 7.80
6 -9 0 2219.88 7.00
-6 9 0 2288.17 7.60
9 -3 0 2122.99 6.80
-9 3 0 2269.77 7.90
-3 9 0 4389.16 9.80
3 -9 0 4202.88 9.70
9 -6 0 4225.08 9.30
6 3 0 4540.05 10.00
-9 6 0 4487.85 10.20
-9 9 0 1754.12 6.60
0 9 0 1684.73 6.20
9 -9 0 1596.64 5.80
0 -9 0 1547.55 6.00
-9 0 0 1682.43 6.90
9 0 0 1709.83 6.30
2 8 0 2462.45 7.60
2 8 0 2114.49 7.40
-10 2 0 2135.89 7.20
-8 10 0 2173.58 6.70
10 -2 0 2204.58 7.10
8 -10 0 2148.39 6.90
-5 10 0 1224.48 5.90
5 -10 0 1223.08 5.90
5 5 0 1292.57 5.80
5 5 0 1098.69 6.00
-10 5 0 1150.08 5.40
10 -5 0 1148.69 5.40
2 -10 0 929.11 5.00
-2 10 0 984.90 5.60
-10 8 0 1027.70 5.40
-8 -2 0 989.20 5.70
10 -8 0 945.21 5.00
8 2 0 1027.80 5.20
1 10 0 855.71 5.10
-10 11 0 766.32 4.80
11 -1 0 739.73 4.50
1 10 0 746.13 4.40
10 -11 0 717.13 4.10
-11 1 0 694.13 5.00
7 -11 0 947.01 4.60
4 7 0 920.31 5.00
-11 4 0 947.41 5.50
4 7 0 1055.19 5.00
11 -4 0 932.11 4.60
-7 11 0 995.20 5.20
7 4 0 688.33 4.60
7 4 0 837.22 4.90
-4 11 0 839.12 4.70
4 -11 0 781.52 4.50
-11 7 0 785.42 5.00
11 -7 0 754.92 4.70
-1 11 0 1145.29 5.20
-11 10 0 1165.18 5.70
10 1 0 1136.19 5.20
11 -10 0 1079.39 5.20
-10 -1 0 1065.19 5.40
1 -11 0 1037.20 5.00
3 9 0 886.31 5.30
9 -12 0 865.01 4.70
-12 3 0 821.92 5.10
12 -3 0 867.01 4.70
3 9 0 1005.80 5.40
-9 12 0 917.41 4.60
6 6 0 1496.25 6.20
12 -6 0 1587.94 6.00
6 -12 0 1640.04 5.90
6 6 0 1745.03 6.30
-12 6 0 1516.65 6.30
-6 12 0 1682.53 6.30
-12 9 0 1557.64 6.00
9 3 0 1605.44 6.20
12 -9 0 1478.95 5.60
-3 12 0 1517.45 6.10
9 3 0 1299.57 6.40
3 -12 0 1434.76 5.70
0 12 0 450.25 3.80
-12 0 0 420.86 4.40
12 -12 0 438.36 3.90
12 0 0 464.45 4.00
0 12 0 508.35 4.50
-12 12 0 470.95 4.00
-11 13 0 1321.77 5.40
13 -2 0 1229.48 5.60
11 -13 0 1211.08 5.30
-13 2 0 1061.19 5.90
2 11 0 1395.76 6.30
2 11 0 1220.88 6.00
8 -13 0 872.91 4.90
5 8 0 879.61 5.00
13 -5 0 895.71 5.00
-13 5 0 861.71 5.40
5 8 0 1017.00 5.20
-8 13 0 928.81 4.50
13 -8 0 543.35 4.20
8 5 0 591.34 4.40
5 -13 0 528.65 4.40
8 5 0 513.75 4.80
-13 8 0 576.04 4.70
-5 13 0 591.64 4.40
13 -11 0 583.34 4.20
11 2 0 629.34 4.30
-2 13 0 632.94 4.20
-13 11 0 632.64 4.20
2 -13 0 556.64 4.40
-14 1 0 184.68 4.20
-13 14 0 287.27 3.80
1 13 0 270.47 3.30
14 -1 0 284.87 3.70
1 13 0 308.67 4.10
13 -14 0 260.27 3.10
14 -4 0 431.96 3.80
4 10 0 424.86 3.80
10 -14 0 425.66 4.00
-14 4 0 351.06 4.00
-10 14 0 457.05 3.60
4 10 0 509.35 4.50
14 -7 0 653.03 4.40
7 7 0 602.74 5.10
7 -14 0 602.24 4.30
-7 14 0 685.23 4.10
7 7 0 700.93 4.60
-14 7 0 619.94 4.90
4 -14 0 462.55 3.70
-4 14 0 515.75 4.20
-14 10 0 543.15 4.10
14 -10 0 524.05 4.30
10 4 0 465.65 4.20
10 4 0 553.84 4.20
14 -13 0 251.17 3.50
-1 14 0 277.37 3.50
-1 14 0 321.57 4.20
-14 13 0 298.77 3.70
13 1 0 216.48 3.80
3 12 0 279.77 4.00
-15 3 0 259.37 4.20
-12 15 0 324.27 3.80
12 -15 0 281.87 3.50
3 12 0 310.57 4.00
15 -3 0 307.07 3.80
6 9 0 258.37 3.80
-9 15 0 261.27 3.10
-15 6 0 218.18 3.90
15 -6 0 277.27 3.40
6 9 0 301.37 3.80
9 -15 0 236.48 3.00
-15 9 0 455.05 4.60
6 -15 0 401.76 4.00
9 6 0 479.75 3.80
9 6 0 419.26 4.60
-6 15 0 442.46 3.60
15 -9 0 447.96 4.20
-3 15 0 219.48 3.50
-15 12 0 225.98 3.60
15 -12 0 197.18 2.90
12 3 0 186.98 4.10
12 3 0 235.78 3.50
8 8 0 157.38 4.00
8 -16 0 141.49 3.30
8 8 0 187.58 3.30
16 -8 0 175.98 3.30
-16 8 0 137.59 3.40
-8 16 0 158.68 3.20
-1 0 -1 20.40 3.80
1 0 1 21.10 5.10
1 -1 -1 21.10 6.60
0 1 -1 22.60 6.60
-1 1 1 22.80 6.60
0 -1 1 20.70 4.90
-1 3 -1 1052.39 8.10
3 -2 -1 973.60 8.80
-3 2 1 1030.60 8.30
1 -3 1 1027.20 8.10
2 1 1 1049.00 8.00
-2 -1 -1 1019.00 7.40
0 -2 -1 1587.94 11.90
2 -2 1 1606.04 10.90
2 0 -1 1882.11 13.80
-2 0 1 1866.11 13.40
-2 2 -1 1770.52 10.50
0 2 1 1613.24 10.90
-3 -2 -1 1803.72 7.90
-2 5 -1 1841.62 8.70
3 2 1 1811.82 7.70
2 -5 1 1817.92 8.20
5 -3 -1 1731.63 8.00
-5 3 1 1762.92 8.30
2 -3 -1 3084.99 13.00
-2 3 1 2916.51 12.60
3 -1 1 2969.00 11.60
-3 1 -1 3025.00 12.10
1 2 -1 2568.24 13.60
-1 -2 1 2540.15 12.70
4 -1 -1 138.19 4.00
1 3 1 144.59 3.90
3 -4 1 146.09 4.70
-4 1 1 141.59 4.20
1 3 1 158.08 4.70
-3 4 -1 151.18 3.90
-7 4 1 125.69 3.90
4 3 1 137.69 3.60
-3 7 -1 142.99 3.20
3 -7 1 133.39 4.10
7 -4 -1 124.29 2.80
0 4 -1 333.97 4.50
4 -4 -1 314.67 5.10
0 -4 1 314.77 5.60
-4 0 -1 326.87 4.80
4 0 1 310.87 4.40
-4 4 1 336.47 5.40
4 -3 1 1078.99 6.80
-4 3 -1 1164.18 6.80
1 -4 -1 1166.28 8.00
-1 4 1 1201.58 7.40
-3 -1 1 1164.08 7.70
3 1 -1 1186.68 7.80
4 -6 1 394.56 5.10
2 4 1 355.56 5.10
-4 6 -1 430.36 5.10
2 4 1 432.86 5.20
6 -2 -1 370.56 4.10
-6 2 1 394.16 5.00
-9 5 1 52.59 2.40
5 4 1 62.49 2.20
5 4 1 53.39 2.40
9 -5 -1 55.29 2.80
4 -9 1 59.29 2.80
-4 9 -1 56.19 3.60
-6 5 1 418.96 5.20
-5 -1 -1 430.36 4.80
5 1 1 413.56 4.60
1 -6 1 401.96 5.40
6 -5 -1 402.76 4.90
-1 6 -1 414.26 5.30
2 3 -1 338.57 5.60
2 3 -1 393.36 5.30
-3 5 1 375.46 5.80
-5 2 -1 359.26 4.80
5 -2 1 350.76 4.60
3 -5 -1 353.06 5.60
0 5 1 229.98 5.20
-5 0 1 229.38 4.60
5 -5 1 225.88 3.70
-5 5 -1 239.98 3.90
5 0 -1 234.38 4.30
0 -5 -1 228.18 4.10
3 5 1 451.05 4.40
8 -3 -1 402.66 4.10
-5 8 -1 428.46 4.40
3 5 1 379.46 3.80
5 -8 1 409.26 3.80
-8 3 1 403.76 3.80
6 5 1 151.48 3.50
11 -6 -1 155.38 3.20
-5 11 -1 166.78 3.40
6 5 1 172.88 3.30
-11 6 1 158.48 3.40
5 -11 1 162.28 3.30
2 -8 1 14.60 2.50
-8 6 1 13.30 3.20
8 -6 -1 12.00 3.00
-6 -2 -1 14.20 2.90
6 2 1 19.60 2.70
-2 8 -1 19.40 3.50
-1 -5 1 671.73 6.00
5 -6 -1 764.72 5.80
-5 6 1 761.92 6.10
-6 1 -1 730.53 4.90
6 -1 1 715.83 4.70
1 5 -1 748.43 6.20
6 -4 1 317.17 3.70
-6 4 -1 338.57 4.00
-2 6 1 346.07 4.30
-4 -2 1 350.26 5.20
2 -6 -1 357.06 5.30
4 2 -1 340.77 4.10
1 6 1 939.51 5.80
6 -7 1 967.00 5.00
-6 7 -1 981.30 5.20
1 6 1 1082.49 5.60
7 -1 -1 980.90 5.70
-7 1 1 960.00 6.00
10 -4 -1 785.62 5.00
-10 4 1 823.32 5.30
-6 10 -1 874.91 4.80
6 -10 1 836.32 5.10
4 6 1 903.01 5.00
4 6 1 760.52 4.60
13 -7 -1 30.40 2.70
7 6 1 33.10 2.50
6 -13 1 30.50 2.30
-13 7 1 30.90 3.10
7 6 1 28.80 3.00
-6 13 -1 35.50 2.30
3 -10 1 286.97 4.20
7 3 1 284.87 3.00
-10 7 1 282.87 3.90
10 -7 -1 277.57 3.50
-3 10 -1 295.37 3.40
7 -7 -1 250.87 3.90
0 7 -1 283.37 3.50
0 -7 1 258.37 3.40
-7 0 -1 260.87 3.20
-7 7 1 257.17 4.10
7 0 1 259.97 3.50
3 4 -1 809.42 6.10
7 -3 1 826.02 5.30
-7 3 -1 831.52 5.00
4 -7 -1 851.81 5.20
-4 7 1 870.01 6.00
3 4 -1 905.11 6.00
-7 6 -1 685.43 5.10
1 -7 -1 659.23 4.60
6 1 -1 696.13 4.50
-6 -1 1 681.13 5.30
-1 7 1 660.33 5.30
7 -6 1 658.93 4.30
-7 9 -1 71.19 2.80
-9 2 1 64.19 3.20
9 -2 -1 62.19 2.80
7 -9 1 67.39 3.30
2 7 1 76.39 3.40
2 7 1 56.19 3.50
-7 12 -1 47.20 2.90
7 -12 1 41.70 2.20
5 7 1 36.70 3.10
5 7 1 43.40 2.80
12 -5 -1 43.00 2.60
-12 5 1 35.50 2.70
8 7 1 97.99 3.00
-15 8 1 71.79 3.10
8 7 1 72.19 2.70
15 -8 -1 85.49 2.80
-7 15 -1 95.79 3.00
7 -15 1 70.99 2.90
8 4 1 187.28 3.00
-4 12 -1 170.68 3.50
-12 8 1 175.18 3.40
8 4 1 151.18 3.50
4 -12 1 168.18 3.30
12 -8 -1 168.58 3.00
9 -8 -1 847.12 4.60
8 1 1 897.31 4.90
-1 9 -1 904.71 5.10
1 -9 1 861.51 5.50
-8 -1 -1 878.81 5.20
-9 8 1 897.01 5.20
2 6 -1 392.16 4.60
2 6 -1 447.36 4.60
-8 2 -1 380.86 3.50
-6 8 1 401.46 4.30
6 -8 -1 375.46 4.20
8 -2 1 375.46 3.80
8 -5 1 55.69 3.10
-8 5 -1 48.60 2.40
5 3 -1 49.99 2.60
5 3 -1 54.79 3.10
3 -8 -1 52.59 2.70
-3 8 1 54.29 2.70
0 -8 -1 156.18 3.10
-8 8 -1 172.18 3.00
8 -8 1 173.08 2.90
-8 0 1 169.68 3.70
8 0 -1 178.48 3.30
0 8 1 178.08 3.90
11 -3 -1 82.29 2.70
-11 3 1 73.19 3.00
8 -11 1 85.79 2.30
-8 11 -1 89.39 3.10
3 8 1 96.29 3.10
3 8 1 76.49 2.60
6 8 1 44.30 3.10
-14 6 1 42.00 3.00
8 -14 1 50.39 2.70
14 -6 -1 48.90 2.80
-8 14 -1 57.49 2.70
6 8 1 57.19 2.30
9 5 1 157.48 3.10
9 5 1 132.89 2.90
-14 9 1 146.89 3.50
5 -14 1 128.69 3.30
-5 14 -1 147.59 2.70
14 -9 -1 149.09 3.00
-9 -2 -1 87.49 3.00
11 -9 -1 85.99 2.80
-2 11 -1 88.99 2.60
9 2 1 85.79 2.80
-11 9 1 80.49 3.10
2 -11 1 76.89 3.20
1 8 -1 17.00 3.50
8 -9 -1 14.50 2.30
-8 9 1 22.00 2.40
-9 1 -1 16.10 2.10
9 -1 1 19.80 2.60
9 -4 1 336.97 3.60
5 -9 -1 365.16 4.40
-9 4 -1 348.07 3.40
4 5 -1 346.97 4.20
4 5 -1 383.06 3.90
-5 9 1 374.76 3.80
7 2 -1 211.48 3.30
2 -9 -1 186.98 3.90
9 -7 1 186.28 3.20
-7 -2 1 193.28 3.20
-2 9 1 199.88 3.30
-9 7 -1 196.78 3.50
-10 1 1 197.88 3.60
1 9 1 209.28 2.90
-9 10 -1 210.68 3.50
9 -10 1 191.68 3.30
1 9 1 247.48 3.80
10 -1 -1 205.68 3.20
13 -4 -1 105.29 2.90
-9 13 -1 108.69 2.50
9 -13 1 102.99 3.10
-13 4 1 105.39 3.00
4 9 1 100.89 3.40
4 9 1 121.69 3.10
-16 7 1 26.80 2.90
7 9 1 29.20 2.60
9 -16 1 27.80 2.30
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-2 9 -20 12.60 2.60
-7 1 -20 49.30 2.50
-6 7 20 50.99 3.30
7 -1 20 38.40 2.50
-1 -6 20 48.60 3.80
-6 7 20 49.90 3.50
1 6 -20 45.10 3.10
7 -4 20 8.90 2.40
-3 7 20 8.90 2.70
-3 7 20 7.10 2.60
-7 4 -20 10.30 1.70
0 7 20 52.29 2.30
0 7 20 43.00 2.60
7 -7 20 41.10 2.10
-7 7 -20 42.40 2.50
3 7 20 -1.50 2.80
7 -10 20 11.30 3.20
-7 10 -20 12.60 2.50
3 7 20 20.80 2.70
-8 8 20 3.10 3.00
0 -8 20 -1.20 3.10
8 0 20 6.50 2.70
-8 0 -20 3.00 2.30
0 8 -20 4.60 2.40
-8 8 20 1.40 3.40
8 -3 20 46.40 2.60
-5 8 20 51.89 3.10
-5 8 20 50.89 3.00
-8 3 -20 54.79 2.00
3 5 -20 50.39 4.70
-8 6 -20 -1.30 2.30
-2 8 20 0.00 2.70
-2 8 20 1.10 2.80
8 -6 20 -3.60 2.50
1 8 20 16.90 3.10
1 8 20 25.00 2.60
8 -9 20 5.10 2.90
-8 9 -20 21.00 2.40
-2 -7 20 -0.70 3.60
9 -2 20 3.20 2.40
-7 9 20 -0.50 2.80
-7 9 20 -1.60 3.00
2 7 -20 -1.30 2.90
-9 2 -20 3.20 1.90
9 -5 20 0.20 2.40
-9 5 -20 -2.50 2.30
-4 9 20 -3.20 2.70
-4 9 20 1.80 2.60
-1 9 20 28.60 2.30
-1 9 20 28.70 2.90
9 -8 20 27.70 2.20
-9 8 -20 25.10 2.00
10 -4 20 10.20 2.50
-6 10 20 17.10 3.10
-6 10 20 5.40 2.70
-10 4 -20 9.30 2.40
-10 7 -20 17.50 2.40
-3 10 20 20.70 2.20
-3 10 20 24.80 2.70
10 -7 20 21.20 2.10
0 0 21 34.80 3.00
0 0 -21 42.00 2.70
-1 -1 -21 32.20 2.00
-2 1 21 31.10 2.70
-2 1 21 24.20 2.90
1 1 21 28.80 2.90
-1 2 -21 28.30 2.40
1 -2 21 24.00 3.00
-2 1 -21 27.50 2.40
2 -1 21 30.70 2.90
-1 2 21 29.40 2.80
1 1 -21 28.60 2.50
-1 -1 21 21.00 2.90
-4 2 21 2.20 3.80
-2 4 -21 6.80 2.30
-4 2 21 3.80 3.80
2 2 21 1.70 2.70
-2 -2 -21 3.00 1.90
2 -4 21 1.60 2.90
-3 3 21 3.70 2.90
3 0 21 2.20 2.50
-3 0 -21 5.10 2.40
-3 3 21 3.70 3.10
0 3 -21 1.60 2.50
0 -3 21 5.90 3.20
3 -3 21 20.60 3.00
-3 0 21 26.20 3.70
-3 3 -21 26.10 2.50
0 3 21 22.90 2.70
-3 0 21 24.90 4.40
-3 -3 -21 66.89 2.70
3 3 21 54.29 2.30
3 -6 21 42.60 3.10
-3 6 -21 61.79 2.50
-1 5 -21 75.99 2.60
-5 4 21 66.99 4.10
4 1 21 79.09 2.90
-5 4 21 80.09 4.10
1 -5 21 55.79 3.60
-4 -1 -21 77.89 2.60
4 -2 21 54.39 2.90
-2 4 21 52.69 2.90
-2 -2 21 52.09 4.40
-2 4 21 52.79 3.00
-4 2 -21 53.19 2.30
2 2 -21 52.49 3.20
1 4 21 -0.30 2.00
-4 5 -21 2.40 1.70
1 4 21 3.00 2.80
4 -5 21 4.40 2.90
-4 -4 -21 3.70 2.00
4 -8 21 0.80 3.00
4 4 21 3.40 2.70
-4 8 -21 2.40 1.90
-5 -2 -21 -2.80 2.30
5 2 21 1.70 2.40
2 -7 21 1.30 3.40
-2 7 -21 -2.00 2.50
-5 1 -21 37.80 2.50
5 -1 21 29.60 2.80
-4 5 21 39.10 3.10
-1 -4 21 35.80 3.60
1 4 -21 40.30 2.90
-4 5 21 42.20 3.00
-1 5 21 -2.70 2.70
-5 4 -21 -0.50 2.40
-1 5 21 3.80 2.70
5 -4 21 -1.00 2.50
2 5 21 -1.70 2.40
5 -7 21 4.40 3.10
2 5 21 -1.10 2.50
-5 7 -21 -0.80 2.20
-6 -3 -21 -1.50 2.50
3 -9 21 1.00 3.20
6 3 21 -1.20 2.60
-3 9 -21 0.20 2.30
0 6 -21 1.70 2.60
6 0 21 3.30 2.40
-6 0 -21 5.60 2.50
0 -6 21 3.30 3.50
-6 6 21 3.70 3.10
-6 6 21 6.50 2.80
6 -3 21 3.60 2.40
-3 6 21 3.30 2.90
-6 3 -21 1.00 1.70
-3 6 21 2.80 2.80
-6 6 -21 73.29 2.10
0 6 21 70.09 2.80
6 -6 21 70.19 3.20
0 6 21 77.49 2.40
3 6 21 6.30 2.00
6 -9 21 2.70 3.00
-6 9 -21 4.10 2.60
3 6 21 10.40 2.80
1 -8 21 17.10 3.60
7 1 21 29.40 2.90
-8 7 21 18.50 3.70
-1 8 -21 30.60 2.60
-8 7 21 27.80 4.10
-7 -1 -21 33.50 2.80
-5 7 21 164.38 3.60
7 -2 21 137.69 2.50
-2 -5 21 155.28 5.20
-5 7 21 144.99 3.70
2 5 -21 150.58 4.20
-7 2 -21 150.68 2.90
-2 7 21 3.70 2.70
-2 7 21 6.30 2.70
-7 5 -21 -1.30 2.40
7 -5 21 3.80 2.50
1 7 21 1.80 2.90
1 7 21 -0.90 2.50
7 -8 21 -2.40 2.20
-7 8 -21 -4.70 2.20
-7 8 21 0.10 2.80
-8 1 -21 -0.70 1.90
8 -1 21 4.10 2.60
-1 -7 21 0.00 4.00
-7 8 21 0.70 3.00
1 7 -21 -1.70 2.70
8 -4 21 6.00 2.50
-4 8 21 2.30 2.00
-4 8 21 3.00 2.80
-8 4 -21 -1.00 2.30
-8 7 -21 12.40 2.50
-1 8 21 12.80 2.10
-1 8 21 9.20 2.10
8 -7 21 14.50 2.80
3 6 -21 6.10 4.90
9 -3 21 2.30 2.10
-6 9 21 -2.30 3.00
-6 9 21 9.60 3.00
-9 3 -21 3.90 1.90
3 6 -21 4.90 5.50
-9 6 -21 -0.50 1.90
-3 9 21 1.60 2.10
-3 9 21 0.40 2.10
9 -6 21 2.20 2.10
0 -1 22 170.08 3.90
1 -1 -22 239.48 3.70
1 0 22 201.88 3.50
-1 1 22 195.68 3.80
0 1 -22 232.08 3.50
-1 0 -22 239.38 3.20
-2 -1 -22 251.27 3.40
-3 2 22 214.68 4.20
-3 2 22 253.67 4.50
2 1 22 240.58 3.40
-1 3 -22 252.47 3.50
1 -3 22 186.98 3.90
2 -2 22 36.60 3.00
0 -2 -22 50.09 2.70
0 2 22 44.90 2.70
-2 2 -22 47.60 2.40
-2 0 22 38.80 3.20
-2 5 -22 8.60 2.50
3 2 22 11.90 2.10
-3 -2 -22 13.40 2.00
-5 3 22 12.70 5.20
2 -5 22 4.50 2.90
-5 3 22 6.80 4.90
-3 1 -22 76.89 2.50
-2 3 22 60.99 3.10
3 -1 22 62.79 2.80
-2 3 22 69.19 3.10
1 2 -22 73.99 3.20
-1 -2 22 62.79 3.90
-3 4 -22 136.99 2.70
-1 -3 -22 140.49 3.10
1 3 22 139.49 3.10
3 -4 22 107.69 3.30
-4 -3 -22 87.69 2.70
4 3 22 86.69 3.10
3 -7 22 63.49 3.50
-3 7 -22 82.49 2.60
4 0 22 173.48 3.10
-4 4 22 195.08 4.10
-4 0 -22 179.38 3.10
-4 4 22 185.88 4.10
0 4 -22 191.58 3.50
0 -4 22 164.08 4.50
4 -3 22 77.39 2.80
-1 4 22 75.49 2.90
-3 -1 22 80.09 5.70
-3 -1 22 86.09 6.40
-4 3 -22 77.89 2.70
-1 4 22 86.89 2.60
-4 6 -22 121.99 3.00
2 4 22 118.39 2.60
4 -6 22 94.89 2.70
4 -9 22 30.90 3.20
5 4 22 44.60 3.00
-4 9 -22 39.10 2.60
-5 -4 -22 24.60 2.90
-1 6 -22 91.29 2.90
-6 5 22 84.09 4.40
5 1 22 91.69 2.30
1 -6 22 77.09 4.00
-6 5 22 90.69 4.80
-5 -1 -22 88.79 2.50
5 -2 22 165.28 2.70
-3 5 22 168.48 3.40
-2 -3 22 182.98 5.60
-3 5 22 188.38 3.70
2 3 -22 180.48 4.60
-5 2 -22 176.58 3.10
0 5 22 52.89 2.30
-5 5 -22 55.39 2.70
0 5 22 61.99 2.40
5 -5 22 57.19 2.40
3 5 22 103.99 2.70
5 -8 22 117.39 3.40
3 5 22 103.69 3.20
-5 8 -22 138.39 2.50
6 2 22 123.19 2.60
2 -8 22 104.19 3.90
-6 -2 -22 101.69 3.10
-2 8 -22 124.19 2.90
-6 1 -22 78.69 2.70
6 -1 22 79.19 2.80
-1 -5 22 75.99 4.50
-5 6 22 75.39 3.40
1 5 -22 75.29 3.10
-5 6 22 73.79 3.30
6 -4 22 184.28 2.80
-2 6 22 196.88 3.40
-6 4 -22 207.78 3.10
-2 6 22 222.68 3.50
-6 7 -22 60.79 2.60
1 6 22 55.49 2.80
6 -7 22 47.30 2.90
1 6 22 66.09 2.80
0 7 -22 103.59 3.20
7 0 22 105.29 3.10
0 -7 22 64.19 4.40
-7 0 -22 103.19 3.00
-7 7 22 107.79 4.40
-7 7 22 112.59 4.10
7 -3 22 14.90 2.50
-4 7 22 21.20 3.10
-7 3 -22 19.50 2.30
-4 7 22 19.70 2.70
-7 6 -22 15.00 2.30
-1 7 22 23.10 3.00
7 -6 22 24.50 2.60
-1 7 22 21.50 2.30
-6 8 22 -1.00 3.10
8 -2 22 14.50 2.10
-2 -6 22 16.50 4.20
-6 8 22 8.90 3.30
2 6 -22 13.60 3.30
-8 2 -22 12.80 2.00
-3 8 22 120.09 3.50
-3 8 22 111.89 3.20
-8 5 -22 126.59 2.40
8 -5 22 112.39 3.10
9 -4 22 69.69 2.40
-5 9 22 81.89 3.10
-5 9 22 73.89 3.10
-9 4 -22 76.69 2.80
-1 0 23 110.99 3.80
1 -1 23 106.09 3.30
0 1 23 122.39 3.40
1 0 -23 138.19 3.40
0 -1 -23 135.39 3.00
-1 1 -23 127.99 2.90
-2 2 23 67.39 3.00
2 0 23 64.69 3.10
-2 2 23 61.49 3.40
0 2 -23 72.19 3.00
-2 0 -23 71.79 2.70
0 -2 23 54.89 3.30
-3 1 23 79.49 4.00
1 2 23 83.89 2.90
-2 3 -23 80.39 2.80
-1 -2 -23 81.59 3.00
2 -3 23 59.79 3.10
-3 1 23 74.29 4.00
-3 -1 -23 108.79 2.30
-4 3 23 101.69 4.00
-4 3 23 110.59 4.50
3 1 23 104.99 3.10
-1 4 -23 107.89 2.90
1 -4 23 79.09 3.30
3 -2 23 307.57 3.90
-1 3 23 309.87 3.90
-1 3 23 333.67 4.10
-2 -1 23 326.97 5.70
-3 2 -23 335.77 3.60
-2 -3 -23 189.58 3.30
-3 5 -23 195.48 3.10
2 3 23 189.08 2.90
3 -5 23 160.08 3.70
-2 6 -23 180.08 3.30
4 2 23 166.98 3.10
2 -6 23 128.89 3.90
-4 -2 -23 180.38 3.10
4 -1 23 108.49 3.10
-4 1 -23 121.89 2.90
-3 4 23 113.09 3.70
1 3 -23 120.59 3.70
-3 4 23 119.49 3.50
-1 -3 23 110.79 4.50
0 4 23 137.79 3.20
-4 4 -23 149.39 3.00
0 4 23 154.58 3.40
4 -4 23 118.19 2.80
-4 7 -23 8.60 2.60
3 4 23 12.10 2.80
4 -7 23 12.80 3.00
3 -8 23 53.49 3.40
-5 -3 -23 61.09 2.90
5 0 23 89.89 2.80
-5 5 23 91.59 3.90
-5 5 23 95.49 4.10
0 5 -23 98.89 3.20
0 -5 23 90.49 4.10
-5 0 -23 95.59 2.60
5 -3 23 21.00 2.90
-2 5 23 24.10 2.70
-2 5 23 25.40 2.70
-5 3 -23 28.80 2.00
1 5 23 99.79 3.20
-5 6 -23 99.79 2.70
1 5 23 103.39 3.30
5 -6 23 86.69 2.70
-1 7 -23 12.00 2.30
-6 -1 -23 6.70 2.40
-7 6 23 5.40 4.30
6 1 23 8.70 2.10
1 -7 23 12.70 3.40
-7 6 23 8.10 4.30
6 -2 23 142.39 3.00
-2 -4 23 155.28 5.70
-4 6 23 140.69 3.80
2 4 -23 131.79 4.80
-4 6 23 126.69 3.60
-6 2 -23 154.08 2.80
-1 6 23 103.89 3.10
-6 5 -23 111.49 2.90
-1 6 23 121.39 3.20
6 -5 23 99.29 3.20
7 -1 23 65.69 3.10
-7 1 -23 70.29 2.80
-1 -6 23 78.99 4.70
1 6 -23 75.89 3.60
-6 7 23 66.29 3.80
-6 7 23 76.09 3.80
7 -4 23 46.10 2.90
-3 7 23 42.10 2.80
-7 4 -23 41.90 2.60
-3 7 23 24.00 3.20
-7 7 -23 107.19 2.80
0 7 23 108.69 3.30
7 -7 23 94.99 3.20
8 -3 23 130.69 3.10
-5 8 23 140.09 3.70
-8 3 -23 155.08 3.20
-5 8 23 116.79 3.90
0 0 24 75.59 3.20
0 0 -24 82.89 2.90
-2 1 24 20.70 3.30
-2 1 24 15.80 3.30
1 1 24 16.70 2.80
-1 2 -24 18.50 2.70
1 -2 24 18.40 2.80
-1 -1 -24 19.80 2.40
2 -1 24 143.99 3.40
-1 2 24 146.49 3.30
-1 2 24 149.88 3.30
-2 1 -24 152.28 3.00
-1 -1 24 140.29 4.20
1 1 -24 170.98 3.70
-2 -2 -24 83.89 2.70
2 2 24 81.89 3.30
-4 2 24 81.79 5.10
-2 4 -24 80.09 2.70
2 -4 24 63.29 3.20
-4 2 24 81.39 4.90
0 3 -24 31.30 2.40
3 0 24 34.20 3.10
-3 3 24 32.40 3.50
-3 3 24 28.60 3.20
0 -3 24 28.80 3.30
-3 0 -24 28.20 2.50
0 3 24 88.59 2.40
-3 0 24 95.39 5.30
0 3 24 94.39 3.00
-3 0 24 100.99 5.20
-3 3 -24 99.49 2.70
3 -3 24 65.59 3.40
-3 6 -24 38.00 2.50
-3 -3 -24 38.60 2.70
3 3 24 41.70 2.30
3 -6 24 27.60 3.50
-5 4 24 102.59 4.80
-4 -1 -24 121.49 2.80
4 1 24 113.59 3.20
-5 4 24 111.69 5.00
-1 5 -24 118.79 3.00
1 -5 24 99.19 4.10
-4 2 -24 91.89 2.30
4 -2 24 85.99 3.30
-2 4 24 89.89 3.30
-2 4 24 114.89 3.40
-2 -2 24 103.19 4.70
1 4 24 139.69 2.60
-4 5 -24 158.58 3.00
1 4 24 168.88 3.40
4 -5 24 121.99 3.60
5 -1 24 148.09 3.10
1 4 -24 153.38 4.00
-4 5 24 157.68 3.90
-5 1 -24 158.48 2.80
-1 -4 24 164.18 4.80
-4 5 24 168.48 3.90
-1 5 24 34.50 2.20
-5 4 -24 30.60 2.40
-1 5 24 40.10 3.00
5 -4 24 29.10 3.10
0 -6 24 1.70 3.50
0 6 -24 1.00 2.50
-6 6 24 2.40 3.60
-6 0 -24 -0.90 2.60
6 -3 24 3.10 2.50
-3 6 24 10.60 2.90
-3 6 24 7.10 2.90
-6 3 -24 8.10 2.20
-6 6 -24 70.19 2.20
0 6 24 60.79 3.30
6 -6 24 52.59 3.00
-1 1 25 19.00 3.00
-1 1 25 27.10 3.00
1 0 25 25.10 2.80
0 1 -25 30.90 2.60
-1 0 -25 22.30 2.80
0 -1 25 4.30 3.30
-3 2 25 126.19 4.40
-1 3 -25 116.09 3.30
2 1 25 127.79 3.20
-3 2 25 126.59 4.40
1 -3 25 99.59 3.80
-2 -1 -25 138.29 3.10
-2 0 25 55.49 3.70
0 2 25 54.99 3.20
-2 2 -25 60.19 3.00
-2 0 25 55.29 4.10
2 -2 25 40.50 3.00
3 2 25 35.80 2.80
-3 -2 -25 29.80 2.20
-2 5 -25 34.60 2.70
2 -5 25 26.10 3.10
3 -1 25 12.30 3.10
-2 3 25 28.00 3.10
-2 3 25 25.50 3.10
-3 1 -25 33.80 2.50
-1 -2 25 27.90 3.60
1 2 -25 26.20 3.40
1 3 25 2.30 2.80
1 3 25 2.10 2.70
-3 4 -25 3.20 2.50
3 -4 25 2.80 2.90
0 4 -25 3.80 2.70
4 0 25 5.30 2.60
-4 4 25 0.50 3.20
-4 4 25 0.20 3.40
0 -4 25 1.50 3.60
-4 0 -25 -0.30 2.40
-1 4 25 32.50 2.80
-1 4 25 38.20 2.80
-4 3 -25 29.50 2.10
4 -3 25 10.40 3.10
5 -2 25 3.80 2.80
-5 2 -25 26.70 2.40
-3 5 25 27.70 3.30
-2 -3 25 32.90 5.00
-3 5 25 28.50 2.90
0 1 26 2.40 2.90
-1 1 -26 0.30 2.40
-1 0 26 1.10 3.20
1 -1 26 1.00 2.70
-2 2 26 3.70 3.40
2 0 26 10.20 2.80
0 2 -26 6.30 2.80
-2 2 26 6.00 3.00
-2 0 -26 4.00 2.50
0 -2 26 6.10 3.50
-2 3 -26 1.00 2.70
1 2 26 -2.30 3.10
-3 1 26 0.30 4.00
-3 1 26 1.30 4.40
2 -3 26 1.70 3.20
-1 3 26 4.00 2.50
-2 -1 26 1.90 3.60
-1 3 26 0.70 2.70
-3 2 -26 0.50 2.40
-2 -1 26 4.80 3.60
0 0 0 0.00 0.00
_computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)'
;
_shelx_hkl_checksum 12743
_shelx_res_file
;
shelx.res created by SHELXL-2014/7
TITL azim01_a.res in R-3
CELL 0.71073 11.8702 11.8702 19.3860 90.000 90.000 120.000
ZERR 3.000 0.0010 0.0010 0.0018 0.000 0.000 0.000
LATT 3
SYMM -Y, X-Y, Z
SYMM -X+Y, -X, Z
SFAC C H O S Mn I
UNIT 36 108 18 18 3 12
L.S. 50
BOND $H
HTAB C1 I2
EQIV $1 -x+5/3, -y+4/3, -z+4/3
HTAB C2 I1_$1
EQIV $2 -x+1, -y+1, -z+1
HTAB C2 I2_$2
acta 50
size 0.16 0.12 0.05
temp -73
LIST 3
FMAP 2
PLAN 20
WGHT 0.010500 3.700900
FVAR 0.15581
MN1 5 0.333333 0.666667 0.666667 10.16667 0.01701 0.01701 =
0.02390 0.00000 0.00000 0.00851
I1 6 0.666667 0.333333 0.759929 10.33333 0.02446 0.02446 =
0.04619 0.00000 0.00000 0.01223
I2 6 0.666667 0.333333 0.588408 10.33333 0.03185 0.03185 =
0.02833 0.00000 0.00000 0.01592
S1 4 0.549252 0.624364 0.589931 11.00000 0.01918 0.02122 =
0.02793 -0.00439 0.00044 0.00868
O1 3 0.508716 0.724422 0.606085 11.00000 0.02186 0.02452 =
0.02943 0.00017 0.00381 0.01280
C1 1 0.676388 0.656117 0.649125 11.00000 0.03182 0.03678 =
0.03440 -0.00332 -0.00543 0.02117
AFIX 137
H1A 2 0.714863 0.602325 0.637306 11.00000 -1.50000
H1B 2 0.640971 0.635284 0.696020 11.00000 -1.50000
H1C 2 0.743336 0.748227 0.646642 11.00000 -1.50000
AFIX 0
C2 1 0.644148 0.682145 0.513533 11.00000 0.02981 0.04471 =
0.02827 -0.00466 0.00402 0.01851
AFIX 137
H2A 2 0.678512 0.624853 0.501534 11.00000 -1.50000
H2B 2 0.716522 0.770576 0.521235 11.00000 -1.50000
H2C 2 0.589724 0.682859 0.475715 11.00000 -1.50000
AFIX 0
HKLF 4
REM azim01_a.res in R-3
REM R1 = 0.0172 for 1301 Fo > 4sig(Fo) and 0.0198 for all 1417 data
REM 47 parameters refined using 0 restraints
END
WGHT 0.0113 2.9340
REM Highest difference peak 0.335, deepest hole -0.934, 1-sigma level 0.141
Q1 1 0.5871 0.4350 0.6427 11.00000 0.05 0.33
Q2 1 0.4660 0.6934 0.6388 11.00000 0.05 0.33
Q3 1 0.4687 0.5172 0.5915 11.00000 0.05 0.31
Q4 1 0.8521 0.8056 0.5571 11.00000 0.05 0.28
Q5 1 0.5399 0.7167 0.5877 11.00000 0.05 0.28
Q6 1 0.9117 0.8413 0.6380 11.00000 0.05 0.28
Q7 1 0.7309 0.9037 0.5618 11.00000 0.05 0.28
Q8 1 0.5559 0.7466 0.5524 11.00000 0.05 0.27
Q9 1 0.6204 0.4246 0.5934 11.00000 0.05 0.27
Q10 1 0.6169 0.4714 0.7358 11.00000 0.05 0.26
Q11 1 0.6526 0.8204 0.6194 11.00000 0.05 0.26
Q12 1 0.5309 0.7376 0.4108 11.00000 0.05 0.26
Q13 1 0.8362 0.5914 0.6126 11.00000 0.05 0.26
Q14 1 0.7764 0.8744 0.6647 11.00000 0.05 0.26
Q15 1 0.8297 0.6247 0.6584 11.00000 0.05 0.26
Q16 1 0.6507 0.5053 0.5019 11.00000 0.05 0.26
Q17 1 0.5806 0.5034 0.7238 11.00000 0.05 0.25
Q18 1 0.5699 0.7770 0.6082 11.00000 0.05 0.25
Q19 1 0.6287 0.7955 0.4340 11.00000 0.05 0.25
Q20 1 0.8516 0.7559 0.5596 11.00000 0.05 0.24
;
_shelx_res_checksum 16675
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
Mn Mn1 0.3333 0.6667 0.6667 0.01931(12) Uani d 1
I I1 0.6667 0.3333 0.75993(2) 0.03170(6) Uani d 1
I I2 0.6667 0.3333 0.58841(2) 0.03067(6) Uani d 1
S S1 0.54925(4) 0.62436(4) 0.58993(2) 0.02341(9) Uani d 1
O O1 0.50872(12) 0.72442(12) 0.60608(6) 0.0247(2) Uani d 1
C C1 0.67639(18) 0.65612(19) 0.64912(11) 0.0325(4) Uani d 1
H H1A 0.7149 0.6023 0.6373 0.049 Uiso calc 1
H H1B 0.6410 0.6353 0.6960 0.049 Uiso calc 1
H H1C 0.7433 0.7482 0.6466 0.049 Uiso calc 1
C C2 0.64415(19) 0.6821(2) 0.51353(10) 0.0343(4) Uani d 1
H H2A 0.6785 0.6249 0.5015 0.051 Uiso calc 1
H H2B 0.7165 0.7706 0.5212 0.051 Uiso calc 1
H H2C 0.5897 0.6829 0.4757 0.051 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
Mn1 0.01701(16) 0.01701(16) 0.0239(3) 0.00851(8) 0.000 0.000
I1 0.02446(7) 0.02446(7) 0.04619(13) 0.01223(4) 0.000 0.000
I2 0.03185(8) 0.03185(8) 0.02833(10) 0.01592(4) 0.000 0.000
S1 0.01918(17) 0.02122(18) 0.0279(2) 0.00868(15) 0.00044(15) -0.00439(15)
O1 0.0219(5) 0.0245(6) 0.0294(6) 0.0128(5) 0.0038(5) 0.0002(5)
C1 0.0318(9) 0.0368(10) 0.0344(9) 0.0212(8) -0.0054(8) -0.0033(8)
C2 0.0298(9) 0.0447(11) 0.0283(9) 0.0185(9) 0.0040(7) -0.0047(8)
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'
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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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
O1 Mn1 O1 14_456 2_665 180.00(6)
O1 Mn1 O1 14_456 3_565 86.27(4)
O1 Mn1 O1 2_665 3_565 93.73(4)
O1 Mn1 O1 14_456 15_556 93.73(4)
O1 Mn1 O1 2_665 15_556 86.27(4)
O1 Mn1 O1 3_565 15_556 180.00(5)
O1 Mn1 O1 14_456 13_566 93.73(4)
O1 Mn1 O1 2_665 13_566 86.27(4)
O1 Mn1 O1 3_565 13_566 86.27(5)
O1 Mn1 O1 15_556 13_566 93.72(4)
O1 Mn1 O1 14_456 . 86.28(4)
O1 Mn1 O1 2_665 . 93.73(4)
O1 Mn1 O1 3_565 . 93.73(4)
O1 Mn1 O1 15_556 . 86.27(5)
O1 Mn1 O1 13_566 . 180.0
O1 S1 C2 . . 104.90(9)
O1 S1 C1 . . 105.53(9)
C2 S1 C1 . . 98.56(10)
S1 O1 Mn1 . . 119.38(7)
S1 C1 H1A . . 109.5
S1 C1 H1B . . 109.5
H1A C1 H1B . . 109.5
S1 C1 H1C . . 109.5
H1A C1 H1C . . 109.5
H1B C1 H1C . . 109.5
S1 C2 H2A . . 109.5
S1 C2 H2B . . 109.5
H2A C2 H2B . . 109.5
S1 C2 H2C . . 109.5
H2A C2 H2C . . 109.5
H2B C2 H2C . . 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Mn1 O1 14_456 2.1808(12)
Mn1 O1 2_665 2.1808(12)
Mn1 O1 3_565 2.1808(12)
Mn1 O1 15_556 2.1808(12)
Mn1 O1 13_566 2.1809(12)
Mn1 O1 . 2.1808(12)
I1 I1 16_656 2.8460(5)
S1 O1 . 1.5204(12)
S1 C2 . 1.778(2)
S1 C1 . 1.7798(19)
C1 H1A . 0.9800
C1 H1B . 0.9800
C1 H1C . 0.9800
C2 H2A . 0.9800
C2 H2B . 0.9800
C2 H2C . 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
C1 H1A I2 . 0.98 3.10 3.954(2) 146.8
C2 H2B I1 13_666 0.98 3.26 4.182(2) 158.3
C2 H2C I2 10_666 0.98 3.20 4.108(2) 154.2
_cod_database_fobs_code 2241946