The quinternary thiophosphate Cs~0.5~Ag~0.5~Nb~2~PS~10~
Park, Sojeong; Yun, Hoseop; Acta Crystallographica Section E 66 (2010) i51–i52; doi:10.1107/S1600536810021768

data_2226713
_publ_section_title
;
 The quinternary thiophosphate Cs~0.5~Ag~0.5~Nb~2~PS~10~
;
_journal_coeditor_code           WM2357
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i51
_journal_page_last               i52
_journal_paper_doi               10.1107/S1600536810021768
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'Cs0.5 Ag0.5 Nb2 PS10'
_chemical_formula_sum            'Ag0.5 Cs0.5 Nb2 P S10'
_chemical_formula_weight         657.78
_chemical_name_systematic
;
cesium silver tris(disulfido)[tetrathiophosphato(V)]diniobate(IV)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 91.0886(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.3594(3)
_cell_length_b                   12.8534(4)
_cell_length_c                   13.7788(6)
_cell_measurement_reflns_used    8832
_cell_measurement_temperature    290.0(10)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.17
_cell_volume                     1303.15(9)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 2006)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 2006)'
_computing_data_reduction        'RAPID-AUTO (Rigaku, 2006)'
_computing_molecular_graphics
'locally modified version of ORTEP (Johnson, 1965)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      290.0(10)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12389
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.17
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.544
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.602
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    3.353
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.182
_refine_diff_density_min         -1.27
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.08
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         2991
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.08
_refine_ls_R_factor_gt           0.0338
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0248P)^2^+3.4157P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0746
_reflns_number_gt                2430
_reflns_number_total             2991
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            wm2357.cif
_cod_data_source_block           I
_cod_original_cell_volume        1303.15(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'Cs0.5 Ag0.5 Nb2 P S10'
_cod_database_code               2226713
_cod_database_fobs_code          2226713