#------------------------------------------------------------------------------
#$Date: 2019-11-17 06:15:58 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228363 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/23/7122359.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7122359
loop_
_publ_author_name
'Yang, Huajun'
'Luo, Min'
'Wu, Zhou'
'Wang, Wei'
'Xue, Chaozhuang'
'Wu, Tao'
_publ_section_title
;
 A semiconducting metal-chalcogenide-organic framework with square-planar
 tetra-coordinated sulfur.
;
_journal_issue                   80
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              11272
_journal_page_last               11275
_journal_paper_doi               10.1039/c8cc06997b
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         'C72 Mn12  O48 S3'
_chemical_formula_sum            'C72 Mn12 O48 S3'
_chemical_formula_weight         2388.18
_space_group_crystal_system      cubic
_space_group_IT_number           221
_space_group_name_Hall           '-P 4 2 3'
_space_group_name_H-M_alt        'P m -3 m'
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-01-23 deposited with the CCDC.
2018-09-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   15.8573(6)
_cell_length_b                   15.8573(6)
_cell_length_c                   15.8573(6)
_cell_measurement_reflns_used    4011
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.45
_cell_measurement_theta_min      2.57
_cell_volume                     3987.4(3)
_computing_cell_refinement
;

Bruker: APEX2 v2013.10-0, Bruker AXS Inc., 
Madison, Wisconsin, USA, 2012.
;
_computing_data_collection
;

Bruker: Bruker Instrument Service v3.0.26, Bruker AXS Inc., 
Madison, Wisconsin?? USA, 2012.
;
_computing_data_reduction
;

Bruker: SAINT V8.27B, Bruker AXS Inc., 
Madison, Wisconsin, USA, 2012.
;
_computing_molecular_graphics
;

K. Brandenburg, H. Putz: 
Diamond - Crystal and Molecular Structure Visualization v3.2i, 
Crystal Impact GbR, Bonn, Germany, 2012
'

;
_computing_publication_material
;

WinGX publication routines (L. Farrugia, 
J. Appl. Crystallogr. 1999, 32, 837-838.)
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution
;
SIR97 ( A. Altomare, M. C. Burla, M. Camalli, G. Cascarano, C. Giacovazzo, 
A. Guagliardi, A. G. G. Moliterni, G. Polidori, R. Spagna,J. Appl.  Crystallogr. 1999, 32, 115-119.)
;
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean '\f and \w scans'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'fine-focus sealed tube'
_diffrn_measurement_method       'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0603
_diffrn_reflns_av_unetI/netI     0.0176
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11737
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        24.674
_diffrn_reflns_theta_max         24.674
_diffrn_reflns_theta_min         2.872
_exptl_absorpt_coefficient_mu    1.009
_exptl_absorpt_correction_T_max  0.886
_exptl_absorpt_correction_T_min  0.886
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Bruker: SADABS v2012/1, Bruker AXS Inc., 
Madison, Wisconsin, USA, 2012.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.995
_exptl_crystal_description       cubic
_exptl_crystal_F_000             3219
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.723
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     34
_refine_ls_number_reflns         741
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0347
_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/[σ²(Fo²)+(0.0600P)²+5.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0980
_refine_ls_wR_factor_ref         0.1004
_reflns_Friedel_coverage         0.000
_reflns_number_gt                666
_reflns_number_total             741
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8cc06997b2.cif
_cod_data_source_block           Mn4S
_cod_depositor_comments          'Adding full bibliography for 7122359.cif.'
_cod_original_cell_volume        3987.4(5)
_cod_original_formula_sum        'C72 Mn12  O48 S3'
_cod_database_code               7122359
_shelx_shelxl_version_number     2014/7
_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.
;
_exptl_absorpt_special_details
;Department of Chemistry 
University of Anywhere 
Sometown 
Somewhere, UK 
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y, -x, z'
'y, x, z'
'-y, x, -z'
'y, -x, -z'
'-x, -z, y'
'x, -z, -y'
'x, z, y'
'-x, z, -y'
'-z, -y, x'
'-z, y, -x'
'z, -y, -x'
'z, y, x'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
C3 C 0.26463(16) 0.26463(16) 0.1574(2) 0.0280(8) Uani 1 2 d S T P
Mn1 Mn 0.0000 0.5000 0.15384(4) 0.0179(3) Uani 1 4 d S T P
S1 S 0.0000 0.5000 0.0000 0.0498(10) Uani 1 16 d S T P
C1 C 0.15365(16) 0.3780(2) 0.15365(16) 0.0297(8) Uani 1 2 d S T P
O1 O 0.08958(12) 0.40694(13) 0.18885(13) 0.0472(6) Uani 1 1 d . . .
C2 C 0.19308(15) 0.3004(2) 0.19308(15) 0.0262(8) Uani 1 2 d S T P
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'
N N 0.0061 0.0033 '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'
In In -0.7276 1.3100 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C2 C3 C2 120.1(3) 9 .
O1 Mn1 O1 88.11(12) . 27_565
O1 Mn1 O1 84.04(11) . 28
O1 Mn1 O1 149.67(12) 27_565 28
O1 Mn1 O1 149.67(12) . 2_565
O1 Mn1 O1 84.04(11) 27_565 2_565
O1 Mn1 O1 88.11(12) 28 2_565
O1 Mn1 S1 105.17(6) . .
O1 Mn1 S1 105.16(6) 27_565 .
O1 Mn1 S1 105.16(6) 28 .
O1 Mn1 S1 105.16(6) 2_565 .
Mn1 S1 Mn1 180.0 45_565 21
Mn1 S1 Mn1 90.0 45_565 25_565
Mn1 S1 Mn1 90.0 21 25_565
Mn1 S1 Mn1 90.0 45_565 .
Mn1 S1 Mn1 90.0 21 .
Mn1 S1 Mn1 180.0 25_565 .
O1 C1 O1 126.5(3) 48 .
O1 C1 C2 116.75(16) 48 .
O1 C1 C2 116.75(16) . .
C1 O1 Mn1 133.16(19) . .
C3 C2 C3 119.9(3) . 5
C3 C2 C1 120.07(16) . .
C3 C2 C1 120.07(16) 5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C3 C2 1.389(2) 9
C3 C2 1.389(2) .
Mn1 O1 2.1223(18) .
Mn1 O1 2.1223(18) 27_565
Mn1 O1 2.1223(18) 28
Mn1 O1 2.1223(18) 2_565
Mn1 S1 2.4395(7) .
S1 Mn1 2.4394(7) 45_565
S1 Mn1 2.4394(7) 21
S1 Mn1 2.4394(7) 25_565
C1 O1 1.246(2) 48
C1 O1 1.246(2) .
C1 C2 1.515(4) .
C2 C3 1.389(2) 5
