Dirubidium tetrathiotungstate, Rb~2~[WS~4~]
Yao, Jiyong; Ibers, James A.; Acta Crystallographica, Section E 60 (2004) i10–i11; doi:10.1107/S1600536804000169

data_2203240
_publ_section_title
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Dirubidium tetrathiotungstate, Rb~2~[WS~4~]
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_journal_issue                   2
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              i10
_journal_page_last               i11
_journal_paper_doi               10.1107/S1600536804000169
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'Rb2 [W S4]'
_chemical_formula_moiety         'Rb2 S4 W'
_chemical_formula_structural     'Rb2 (W S4)'
_chemical_formula_sum            'Rb2 S4 W'
_chemical_formula_weight         483.03
_chemical_name_systematic
;
Dirubidium tetrathiotungstate
;
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_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_hydrogens   none
_atom_sites_solution_primary     direct
_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                   9.6254(6)
_cell_length_b                   7.0218(5)
_cell_length_c                   12.3761(8)
_cell_measurement_reflns_used    5262
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      28.89
_cell_measurement_theta_min      2.68
_cell_volume                     836.47(10)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'XP in SHELXTL'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2003)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.940
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device_type  'Bruker 1000 CCD'
_diffrn_measurement_method       \w
_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  0.0347
_diffrn_reflns_av_sigmaI/netI    0.0246
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6582
_diffrn_reflns_theta_full        28.89
_diffrn_reflns_theta_max         28.89
_diffrn_reflns_theta_min         2.68
_diffrn_standards_decay_%        <1
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    26.267
_exptl_absorpt_correction_T_max  0.438
_exptl_absorpt_correction_T_min  0.027
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
face-indexed absorption correction using XPREP in SHELXTL (Sheldrick,
2003)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.836
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       plate
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.246
_exptl_crystal_size_mid          0.124
_exptl_crystal_size_min          0.030
_refine_diff_density_max         2.398
_refine_diff_density_min         -3.990
_refine_ls_extinction_coef       0.0018(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXTL
_refine_ls_goodness_of_fit_ref   1.334
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     41
_refine_ls_number_reflns         1119
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.334
_refine_ls_R_factor_all          0.0268
_refine_ls_R_factor_gt           0.0234
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_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          0.0588
_refine_ls_wR_factor_ref         0.0608
_reflns_number_gt                1027
_reflns_number_total             1119
_reflns_threshold_expression     I>2\s(I)
_cod_depositor_comments
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The following automatic conversions were performed:
'_geom_angle_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (6
times).

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (23 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_database_code               2203240