A semiconducting metal-chalcogenide-organic framework with square-planar tetra-coordinated sulfur.
Yang, Huajun; Luo, Min; Wu, Zhou; Wang, Wei; Xue, Chaozhuang; Wu, Tao; Chemical communications (Cambridge, England) 54 (2018) 11272–11275; doi:10.1039/c8cc06997b

data_7122359
_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/[\s^2^(Fo^2^)+(0.0600P)^2^+5.0000P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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
_exptl_absorpt_special_details
;Department of Chemistry 
University of Anywhere 
Sometown 
Somewhere, UK 
;
_shelx_res_checksum              92477
_shelx_fab_checksum              71012