Hexacaesium nonaselenidotetraantimonate(III) hemihydrate
Tobias van Almsick; William S. Sheldrick; Acta Crystallographica Section E 61 (2005) i240–i242; doi:10.1107/S1600536805033799

data_2207382
_publ_section_title
;
 Hexacaesium nonaselenidotetraantimonate(III) hemihydrate
;
_journal_coeditor_code           WM6103
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i240
_journal_page_last               i242
_journal_paper_doi               10.1107/S1600536805033799
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'Cs6 Sb4 Se9, 0.5H2 O'
_chemical_formula_moiety         'Sb4 Se9, 0.5H2 O, 6Cs'
_chemical_formula_sum            'Cs6 H O0.5 Sb4 Se9'
_chemical_formula_weight         2004.11
_chemical_name_systematic
;
Hexacaesium nonaselenidotetraantimonate(III) hemihydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.39(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.409(2)
_cell_length_b                   19.064(4)
_cell_length_c                   14.895(3)
_cell_measurement_reflns_used    17
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.12
_cell_measurement_theta_min      4.97
_cell_volume                     2947.1(10)
_computing_cell_refinement       'R3m/V User's Guide'
_computing_data_collection       'R3m/V User's Guide (Siemens, 1989)'
_computing_data_reduction        'XDISK (Siemens, 1989)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1995)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Siemens P4 four-circle'
_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  0.0718
_diffrn_reflns_av_sigmaI/netI    0.0916
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            2733
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.23
_diffrn_standards_decay_%        15
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    22.038
_exptl_absorpt_correction_T_max  0.108
_exptl_absorpt_correction_T_min  0.065
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(XPREP in SHELXTL-Plus; Sheldrick, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    4.537
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3380
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.541
_refine_diff_density_min         -1.716
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.184
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     89
_refine_ls_number_reflns         2563
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.184
_refine_ls_R_factor_all          0.1108
_refine_ls_R_factor_gt           0.0667
_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^)+(0.0473P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1258
_refine_ls_wR_factor_ref         0.1348
_reflns_number_gt                1796
_reflns_number_total             2563
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm6103.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'Cs6 H1 O0.5 Sb4 Se9'
_cod_database_code               2207382
_cod_database_fobs_code          2207382