Synthesis of a Ternary Thiostannate with 3D Channel Decorated by Hydronium for High Proton Conductivity.
Zhang, Dan; Li, Guangshe; Peng, Yu; Li, Liping; Inorganic chemistry 56 (2017) 208–212; doi:10.1021/acs.inorgchem.6b02012

data_4345120
_publ_section_title
;
 Synthesis of a Ternary Thiostannate with 3D Channel Decorated by
 Hydronium for High Proton Conductivity.
;
_journal_issue                   1
_journal_name_full               'Inorganic chemistry'
_journal_page_first              208
_journal_page_last               212
_journal_paper_doi               10.1021/acs.inorgchem.6b02012
_journal_volume                  56
_journal_year                    2017
_chemical_formula_sum            'Cu8 S12 Sn3'
_chemical_formula_weight         1249.12
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           219
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'F -4a 2 3'
_symmetry_space_group_name_H-M   'F -4 3 c'
_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            4
_cell_length_a                   17.878(2)
_cell_length_b                   17.878(2)
_cell_length_c                   17.878(2)
_cell_measurement_reflns_used    3843
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.923
_cell_measurement_theta_min      2.832
_cell_volume                     5714.2(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Saturn724 CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_sigmaI/netI    0.0163
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11978
_diffrn_reflns_theta_full        27.40
_diffrn_reflns_theta_max         27.40
_diffrn_reflns_theta_min         3.22
_exptl_absorpt_coefficient_mu    4.631
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.1939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2296
_exptl_crystal_size_max          0.391
_exptl_crystal_size_mid          0.203
_exptl_crystal_size_min          0.132
_platon_squeeze_details
;
;
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.780
_refine_diff_density_rms         0.101
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.42(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_matrix_type           full
_refine_ls_number_parameters     18
_refine_ls_number_reflns         557
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0326
_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^)+(0.0897P)^2^+31.2449P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1214
_refine_ls_wR_factor_ref         0.1255
_reflns_number_gt                528
_reflns_number_total             557
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b02012_si_002.cif
_cod_data_source_block           f
_cod_original_cell_volume        5714.1(12)
_cod_original_sg_symbol_H-M      F-43c
_cod_database_code               4345120