Crystal structure of the mixed-metal thiophosphate Nb~1.18~V~0.82~PS~10~
Sun, Joobin; Heo, Jiyun; Yun, Hoseop; Acta Crystallographica Section E 71 (2015) 278–280; doi:10.1107/S2056989015003072

data_2240437
_publ_section_title
;
 Crystal structure of the mixed-metal thiophosphate Nb~1.18~V~0.82~PS~10~
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              278
_journal_page_last               280
_journal_paper_doi               10.1107/S2056989015003072
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'Nb1.18 V0.82 P S10'
_chemical_formula_sum            'Nb1.18 P S10 V0.82'
_chemical_formula_weight         502.97
_chemical_name_systematic
;
Niobium vanadium phosphorus decasulfide
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_Hall           'P 2 2ab'
_space_group_name_H-M_alt        'P 21 21 2'
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.8472(4)
_cell_length_b                   13.6212(4)
_cell_length_c                   7.1972(3)
_cell_measurement_reflns_used    8753
_cell_measurement_temperature    290.0(10)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      3.17
_cell_volume                     1259.47(8)
_computing_cell_refinement
;
RAPID-AUTO (Rigaku, 2006)
;
_computing_data_collection
;
RAPID-AUTO (Rigaku, 2006)
;
_computing_data_reduction
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RAPID-AUTO (Rigaku, 2006)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 1999)
;
_computing_publication_material
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WinGX (Farrugia, 2012)
;
_computing_structure_refinement
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SHELXL2013 (Sheldrick, 2015)
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_computing_structure_solution
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SHELXS2013 (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 S'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0809
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            11897
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.994
_diffrn_reflns_theta_min         3.171
_exptl_absorpt_coefficient_mu    3.416
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5027
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(ABSCOR; Higashi, 1995)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.653
_exptl_crystal_description       needle
_exptl_crystal_F_000             969
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.043
_refine_diff_density_min         -1.064
_refine_ls_abs_structure_details
;
Flack (1983)
;
_refine_ls_abs_structure_Flack   0.64(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         2757
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0449
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0386P)^2^+1.1529P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0864
_refine_ls_wR_factor_ref         0.1034
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_reflns_threshold_expression     I>2\s(I)
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