Redetermination of AgNb~2~PS~10~ revealing a silver deficiency
Do, Junghwan; Yun, Hoseop; Acta Crystallographica Section E 65 (2009) i56–i57; doi:10.1107/S1600536809025100

data_2222912
_publ_section_title
;
 Redetermination of AgNb~2~PS~10~ revealing a silver deficiency
;
_journal_coeditor_code           WM2240
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i56
_journal_page_last               i57
_journal_paper_doi               10.1107/S1600536809025100
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'Ag0.88 Nb2 P S10'
_chemical_formula_sum            'Ag0.88 Nb2 P S10'
_chemical_formula_weight         631.78
_chemical_name_systematic
;
silver diniobium tris(disulfide) tetrathiophosphate(V)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 94.833(19)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.001(5)
_cell_length_b                   7.7711(17)
_cell_length_c                   12.960(3)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    290.0(10)
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      10.0
_cell_volume                     2408.6(9)
_computing_cell_refinement       'MAC Science MXC3 (MAC Science, 1994)'
_computing_data_collection       'MAC Science MXC3 (MAC Science, 1994)'
_computing_data_reduction        'MAC Science MXC3 (MAC Science, 1994)'
_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 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'MAC Science MXC3'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0173
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2221
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.7
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    5.1
_exptl_absorpt_correction_T_max  0.821
_exptl_absorpt_correction_T_min  0.727
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(de Meulenaer & Tompa, 1965)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    3.485
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2385
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.815
_refine_diff_density_min         -1.195
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         2114
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.163
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.045
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.029P)^2^+98.0899P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1089
_reflns_number_gt                1835
_reflns_number_total             2114
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            wm2240.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2222912
_cod_database_fobs_code          2222912