Ba~2~Sb~4~GeS~10~
Geng, Lei; Acta Crystallographica Section E 69 (2013) i24–; doi:10.1107/S1600536813007988

data_2237915
_publ_section_title
;
 Ba~2~Sb~4~GeS~10~
;
_journal_coeditor_code           JJ2163
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i24
_journal_paper_doi               10.1107/S1600536813007988
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'Ba2 Sb4 Ge S10'
_chemical_formula_moiety         'Ba2 Ge S10 Sb4'
_chemical_formula_sum            'Ba2 Ge S10 Sb4'
_chemical_formula_weight         1154.87
_chemical_name_systematic
;
Dibarium tetraantimony(III) germanium(IV) decasulfide
;
_space_group_IT_number           135
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4c 2ab'
_symmetry_space_group_name_H-M   'P 42/m b c'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.3119(4)
_cell_length_b                   11.3119(4)
_cell_length_c                   13.6384(9)
_cell_measurement_reflns_used    1877
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4797
_cell_measurement_theta_min      2.3391
_cell_volume                     1745.16(14)
_computing_cell_refinement       '<i>CrystalClear</i> (Rigaku, 2007)'
_computing_data_collection       '<i>CrystalClear</i> (Rigaku, 2007)'
_computing_data_reduction        '<i>CrystalClear</i> (Rigaku, 2007)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2005)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku SCXMini CCD'
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0296
_diffrn_reflns_av_sigmaI/netI    0.0128
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12411
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.55
_exptl_absorpt_coefficient_mu    13.404
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5299
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>CrystalClear</i>; Rigaku, 2007)'
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    4.395
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             2032
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.656
_refine_diff_density_min         -0.735
_refine_ls_extinction_coef       0.00225(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_matrix_type           full
_refine_ls_number_parameters     45
_refine_ls_number_reflns         1046
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.145
_refine_ls_R_factor_all          0.0183
_refine_ls_R_factor_gt           0.0177
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0214P)^2^+3.2912P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0415
_refine_ls_wR_factor_ref         0.0418
_reflns_number_gt                1032
_reflns_number_total             1046
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            jj2163.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-P 4ac 2ab'
_cod_database_code               2237915
_cod_database_fobs_code          2237915