Tetrapotassium barium bis[tetrathiovanadate(V)], K~4~Ba[VS~4~]~2~
Huang, Fu Qiang; Yao, Jiyong; Ibers, James A.; Acta Crystallographica Section E 62 (2006) i224–i225; doi:10.1107/S160053680604133X

data_2211231
_publ_section_title
;
 Tetrapotassium barium bis[tetrathiovanadate(V)], K~4~Ba[VS~4~]~2~
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i224
_journal_page_last               i225
_journal_paper_doi               10.1107/S160053680604133X
_journal_volume                  62
_journal_year                    2006
_chemical_formula_structural     'K4 Ba (V S4)2'
_chemical_formula_sum            'Ba K4 S8 V2'
_chemical_formula_weight         652.10
_chemical_name_common
'Tetrapotassium barium bis(tetrathiovanadate(V))'
_chemical_name_systematic
;
Tetrapotassium barium bis(tetrathiovanadate(V))
;
_space_group_IT_number           72
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-I 2 2c'
_symmetry_space_group_name_H-M   'I b a m'
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_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.9553(4)
_cell_length_b                   18.3506(9)
_cell_length_c                   9.8947(5)
_cell_measurement_reflns_used    7076
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      28.84
_cell_measurement_theta_min      2.22
_cell_volume                     1626.05(14)
_computing_cell_refinement       'SAINT-plus (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        SAINT-plus
_computing_molecular_graphics    'XP in SHELXTL'
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2003)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Bruker SMART-1000 CCD'
_diffrn_measurement_method       '\w scans'
_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  0.0258
_diffrn_reflns_av_sigmaI/netI    0.0138
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9545
_diffrn_reflns_theta_full        28.84
_diffrn_reflns_theta_max         28.84
_diffrn_reflns_theta_min         2.22
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.536
_exptl_absorpt_correction_T_max  0.820
_exptl_absorpt_correction_T_min  0.307
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(SHELXTL; Sheldrick, 2003)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.664
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.306
_exptl_crystal_size_mid          0.042
_exptl_crystal_size_min          0.038
_refine_diff_density_max         3.405
_refine_diff_density_min         -0.655
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     42
_refine_ls_number_reflns         1083
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.659
_refine_ls_R_factor_all          0.0252
_refine_ls_R_factor_gt           0.0238
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.03P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0641
_refine_ls_wR_factor_ref         0.0646
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_reflns_threshold_expression     I>2\s(I)
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