Pentabarium tetraantimonide, β-Ba~5~Sb~4~: a more symmetrical arrangement for the Ba~5~Sb~4~ compound
Derrien, Gaelle; Monconduit, Laure; Tillard, Monique; Belin, Claude; Acta Crystallographica Section C 55 (1999) 1044–1046; doi:10.1107/S0108270199003984

data_2008660
_publ_section_title
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 Pentabarium tetraantimonide, \b-Ba~5~Sb~4~: a more symmetrical
 arrangement for the Ba~5~Sb~4~ compound
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_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1044
_journal_page_last               1046
_journal_paper_doi               10.1107/S0108270199003984
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'Ba5 Sb4'
_chemical_formula_sum            'Ba5 Sb4'
_chemical_formula_weight         1173.70
_chemical_name_systematic
;
pentabarium tetraantimonide
;
_space_group_IT_number           64
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c a'
_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                   17.749(3)
_cell_length_b                   9.021(3)
_cell_length_c                   9.059(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.3
_cell_measurement_theta_min      11.2
_cell_volume                     1450.5(6)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'local program'
_computing_molecular_graphics    'ATOMS (Dowty, 1993)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.498
_diffrn_measured_fraction_theta_max 0.498
_diffrn_measurement_device_type  'Nonius CAD-4'
_diffrn_measurement_method       \w-(1/3)\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.087
_diffrn_reflns_av_sigmaI/netI    0.1318
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_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2305
_diffrn_reflns_theta_full        29.96
_diffrn_reflns_theta_max         29.96
_diffrn_reflns_theta_min         2.29
_diffrn_standards_decay_%        <3
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    20.609
_exptl_absorpt_correction_T_max  0.563
_exptl_absorpt_correction_T_min  0.223
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(SHELX76; Sheldrick, 1976)'
_exptl_crystal_colour            'dark grey'
_exptl_crystal_density_diffrn    5.375
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       wedge
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.028
_refine_diff_density_max         2.223
_refine_diff_density_min         -3.099
_refine_ls_extinction_coef       4E-5(2)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   0.926
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     26
_refine_ls_number_reflns         1083
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.926
_refine_ls_R_factor_all          0.111
_refine_ls_R_factor_gt           0.043
_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^)+(0.0150P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.102
_reflns_number_gt                632
_reflns_number_total             1083
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br1235.cif
_cod_data_source_block           br1235
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0150P)^2^] where P = (Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)+(0.0150P)^2^]
where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1450.4(6)
_cod_database_code               2008660