Cs~3~TaS~4~
Deng, Bin; Ibers, James A.; Acta Crystallographica Section E 60 (2004) i147–i148; doi:10.1107/S1600536804029927

data_2204816
_publ_section_title
;
 Cs~3~TaS~4~
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i147
_journal_page_last               i148
_journal_paper_doi               10.1107/S1600536804029927
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'Cs3 Ta S4'
_chemical_formula_structural     'Cs3 (Ta S4)'
_chemical_formula_sum            'Cs3 S4 Ta'
_chemical_formula_weight         707.92
_chemical_name_common            'Tricesium tantalum tetrasulfide'
_chemical_name_systematic
;
Tricesium tantalum tetrasulfide
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.9205(8)
_cell_length_b                   11.5070(10)
_cell_length_c                   9.9406(9)
_cell_measurement_reflns_used    5650
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      28.75
_cell_measurement_theta_min      2.71
_cell_volume                     1134.77(17)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'XP in SHELXTL'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 in SHELXTL'
_computing_structure_solution    'SHELXTL (Sheldrick, 2003)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type
;
'Bruker SMART 1000 CCD'
;
_diffrn_measurement_method       '0.3\% \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  0.0462
_diffrn_reflns_av_sigmaI/netI    0.0250
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12415
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.75
_diffrn_reflns_theta_min         2.71
_diffrn_standards_decay_%        <1
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    19.83
_exptl_absorpt_correction_T_max  0.396
_exptl_absorpt_correction_T_min  0.037
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
face indexed (SHELXTL, Sheldrick, 2003)'
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    4.144
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'flat plate'
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.124
_exptl_crystal_size_min          0.046
_refine_diff_density_max         3.16
_refine_diff_density_min         -3.04
_refine_ls_extinction_coef       0.00075(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.198
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     44
_refine_ls_number_reflns         1482
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.198
_refine_ls_R_factor_all          0.0257
_refine_ls_R_factor_gt           0.0255
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0478P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0705
_refine_ls_wR_factor_ref         0.0707
_reflns_number_gt                1462
_reflns_number_total             1482
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm6040.cif
_cod_data_source_block           I
_cod_database_code               2204816
_cod_database_fobs_code          2204816