Synthesis, Structure, Multiband Optical, and Electrical Conductive Properties of a 3D Open Cubic Framework Based on [Cu8Sn6S24](z-) Clusters.
Zhang, Xian; Wang, Qiuran; Ma, Zhimin; He, Jianqiao; Wang, Zhe; Zheng, Chong; Lin, Jianhua; Huang, Fuqiang; Inorganic chemistry 54 (2015) 5301–5308; doi:10.1021/acs.inorgchem.5b00317

data_4342891
_publ_section_title
;
 Synthesis, Structure, Multiband Optical, and Electrical Conductive
 Properties of a 3D Open Cubic Framework Based on [Cu8Sn6S24](z-)
 Clusters.
;
_journal_issue                   11
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5301
_journal_page_last               5308
_journal_paper_doi               10.1021/acs.inorgchem.5b00317
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'Cu32 H8 K11 O4 S48 Sn12'
_chemical_formula_weight         5499.25
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           226
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4a 2 3'
_symmetry_space_group_name_H-M   'F m -3 c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.0559(6)
_cell_length_b                   18.0559(6)
_cell_length_c                   18.0559(6)
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      28.84
_cell_measurement_theta_min      3.2087
_cell_volume                     5886.5(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Apr  1 2014,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Apr  1 2014,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Apr  1 2014,16:14:44)
;
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0623
_diffrn_reflns_av_sigmaI/netI    0.0469
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            1106
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         3.19
_exptl_absorpt_coefficient_mu    9.432
_exptl_absorpt_correction_T_max  0.43
_exptl_absorpt_correction_T_min  0.35
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    3.104
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             5904
_exptl_crystal_size_max          0.1100
_exptl_crystal_size_mid          0.1100
_exptl_crystal_size_min          0.1100
_refine_diff_density_max         1.808
_refine_diff_density_min         -1.258
_refine_diff_density_rms         0.299
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.169
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     18
_refine_ls_number_reflns         306
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.256
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0539
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0851P)^2^+392.8131P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1591
_refine_ls_wR_factor_ref         0.1683
_reflns_number_gt                175
_reflns_number_total             306
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b00317_si_002.cif
_cod_data_source_block           KCuSnS
_cod_depositor_comments
'Adding full bibliography for 4342890--4342891.cif.'
_cod_database_code               4342891