Synthesis, Crystal and Electronic Structures, and Physical Properties of Caged Ternary Cu-Rich Antimonide: BaCu7.31(3)Sb5
Wu-Zui Zheng; Peng Wang; Li-Ming Wu; Ling Chen; Inorganic Chemistry 49 (2010) 7491–7496; doi:10.1021/ic100790r

data_4316268
_publ_section_title
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 Synthesis, Crystal and Electronic Structures, and Physical Properties of
 Caged Ternary Cu-Rich Antimonide: BaCu7.31(3)Sb5
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7491
_journal_page_last               7496
_journal_paper_doi               10.1021/ic100790r
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'Ba Cu7.31 Sb5'
_chemical_formula_sum            'Ba Cu7.31 Sb5'
_chemical_formula_weight         1210.57
_chemical_name_systematic
; 
 ? 
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_space_group_IT_number           194
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m 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                120.00
_cell_formula_units_Z            2
_cell_length_a                   7.0154(4)
_cell_length_b                   7.0154(4)
_cell_length_c                   12.5423(14)
_cell_measurement_reflns_used    1419
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4217
_cell_measurement_theta_min      3.2483
_cell_volume                     534.58(7)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  Mercury70
_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  0.0320
_diffrn_reflns_av_sigmaI/netI    0.0158
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_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            3865
_diffrn_reflns_theta_full        27.42
_diffrn_reflns_theta_max         27.42
_diffrn_reflns_theta_min         3.25
_exptl_absorpt_coefficient_mu    30.160
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5098
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Grey
_exptl_crystal_density_diffrn    7.521
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1046
_exptl_crystal_size_max          0.0970
_exptl_crystal_size_mid          0.0940
_exptl_crystal_size_min          0.0790
_refine_diff_density_max         1.785
_refine_diff_density_min         -2.829
_refine_diff_density_rms         0.260
_refine_ls_extinction_coef       0.0029(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.179
_refine_ls_matrix_type           full
_refine_ls_number_parameters     22
_refine_ls_number_reflns         269
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.179
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0299
_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^)+(0.0000P)^2^+21.8085P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0606
_refine_ls_wR_factor_ref         0.0607
_reflns_number_gt                268
_reflns_number_total             269
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100790r_si_001.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
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_cod_database_code               4316268