Crystal structure of Ba~5~In~4~Sb~6~
Pan, Ming-Yan; Xia, Sheng-Qing; Tao, Xu-Tang; Acta Crystallographica Section E 71 (2015) i4–; doi:10.1107/S2056989015006933

data_2240552
_publ_section_title
;
 Crystal structure of Ba~5~In~4~Sb~6~
;
_journal_coeditor_code           HB7382
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i4
_journal_paper_doi               10.1107/S2056989015006933
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'Ba5 In4 Sb6'
_chemical_formula_sum            'Ba5 In4 Sb6'
_chemical_formula_weight         1876.48
_chemical_name_common            Ba5In4Sb6
_chemical_name_systematic        'Pentabarium tetraindium hexaantimony'
_space_group_IT_number           59
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2a'
_symmetry_space_group_name_H-M   'P m m n :2'
_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                   14.2723(13)
_cell_length_b                   18.3578(17)
_cell_length_c                   8.2710(8)
_cell_measurement_reflns_used    1832
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.57
_cell_measurement_theta_min      2.85
_cell_volume                     2167.1(4)
_computing_cell_refinement
;
SAINT (Bruker, 2005)
;
_computing_data_collection
;
APEX2 (Bruker, 2005)
;
_computing_data_reduction
;
SAINT (Bruker, 2005)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \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  0.0495
_diffrn_reflns_av_sigmaI/netI    0.0388
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            12962
_diffrn_reflns_theta_full        27.58
_diffrn_reflns_theta_max         27.58
_diffrn_reflns_theta_min         1.81
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    20.394
_exptl_absorpt_correction_T_max  0.6858
_exptl_absorpt_correction_T_min  0.3742
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2005)
;
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    5.751
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             3128
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.997
_refine_diff_density_min         -1.689
_refine_ls_extinction_coef       0.000211(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   1.018
_refine_ls_matrix_type           full
_refine_ls_number_parameters     79
_refine_ls_number_reflns         2676
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0287
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0146P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0504
_refine_ls_wR_factor_ref         0.0548
_reflns_number_gt                2098
_reflns_number_total             2676
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb7382sup1.cf
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     ' -P 2ab 2a'
_cod_original_sg_symbol_H-M      'P m m n'
_cod_database_code               2240552
_cod_database_fobs_code          2240552