A new quaternary thiophosphate, RbNb~2~(S~2~)~3~(PS~4~)
Changkeun Kim; Hoseop Yun; Acta Crystallographica Section C 58 (2002) i53–i54; doi:10.1107/S0108270102004316

data_2012692
_publ_section_title
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 A new quaternary thiophosphate, RbNb~2~(S~2~)~3~(PS~4~)
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_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i53
_journal_page_last               i54
_journal_paper_doi               10.1107/S0108270102004316
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'Rb Nb2 (S2)3 (P S4)'
_chemical_formula_moiety         'Nb2 P Rb S10'
_chemical_formula_structural     'Rb Nb2 (S2)3 (P S4)'
_chemical_formula_sum            'Nb2 P Rb S10'
_chemical_formula_weight         622.86
_chemical_name_systematic
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Rubidium diniobium tris(disulfide) tetrathiophosphate
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 n 1'
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 104.37(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.773(3)
_cell_length_b                   7.529(2)
_cell_length_c                   7.108(2)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      10.0
_cell_volume                     662.2(3)
_computing_cell_refinement       'MXC3 Software'
_computing_data_collection
'MXC3 Software (MacScience Corporation, 1994)'
_computing_data_reduction        'MXC3 Software'
_computing_molecular_graphics    'Please provide missing details'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'MacScience MXC3'
_diffrn_measurement_method       \w/2\q
_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  0.031
_diffrn_reflns_av_sigmaI/netI    0.034
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            1293
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         2.71
_diffrn_standards_decay_%        0.0(15)
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    7.034
_exptl_absorpt_correction_T_max  0.794
_exptl_absorpt_correction_T_min  0.691
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(de Meulenaer & Tompa, 1965)'
_exptl_crystal_colour            dark_red
_exptl_crystal_density_diffrn    3.124
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.44
_refine_diff_density_min         -1.41
_refine_ls_abs_structure_details 'Flack (1983), 52 Friedel pairs'
_refine_ls_abs_structure_Flack   0.04(3)
_refine_ls_extinction_coef       0.0073(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         1198
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.039
_refine_ls_R_factor_gt           0.039
_refine_ls_shift/su_max          <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0771P)^2^+1.6949P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.114
_refine_ls_wR_factor_ref         0.114
_reflns_number_gt                1169
_reflns_number_total             1198
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br1362.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
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_cod_original_sg_symbol_H-M      'P n'
_cod_database_code               2012692
_cod_database_fobs_code          2012692