Cs7In4Bi6: A Zintl Phase Tailored from the PbO-Type Layers of the Parent InBi Compound
Svilen Bobev; Slavi C. Sevov; Inorganic Chemistry 38 (1999) 2672–2675; doi:10.1021/ic990113n

data_4322048
_publ_section_title
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 Cs7In4Bi6: A Zintl Phase Tailored from the PbO-Type Layers of the Parent
 InBi Compound
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2672
_journal_page_last               2675
_journal_paper_doi               10.1021/ic990113n
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'Bi12 Cs14 In8'
_chemical_formula_weight         5287.06
_chemical_name_systematic
;
Cs7In4Bi6
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                94.457(7)
_cell_angle_beta                 91.462(6)
_cell_angle_gamma                90.214(6)
_cell_formula_units_Z            2
_cell_length_a                   10.1851(4)
_cell_length_b                   10.2318(7)
_cell_length_c                   27.617(2)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.635
_cell_measurement_theta_min      15.368
_cell_volume                     2868.3(3)
_computing_cell_refinement       CAD4_(Enraf-Nonius,_1977)
_computing_data_collection       CAD4_(Enraf-Nonius,_1977)
_computing_data_reduction        SDP_Package_(Enraf-Nonius,_1985)
_computing_molecular_graphics    'SHELXTL (Siemens, 1994)'
_computing_publication_material  'SHELXTL (Siemens, 1994)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       Enraf_Nonius_CAD4
_diffrn_measurement_method       omega-2theta
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0519
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10041
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         2.00
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    48.556
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.544
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    6.122
_exptl_crystal_description       irregular
_exptl_crystal_F_000             4316
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         5.741
_refine_diff_density_min         -6.903
_refine_diff_density_rms         1.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.445
_refine_ls_goodness_of_fit_obs   1.503
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         9945
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.619
_refine_ls_restrained_S_obs      1.503
_refine_ls_R_factor_all          0.0982
_refine_ls_R_factor_obs          0.0748
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1406P)^2^+306.6713P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3606
_refine_ls_wR_factor_obs         0.1917
_reflns_number_observed          7990
_reflns_number_total             10041
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic990113n.cif
_cod_data_source_block           IC990113N
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1406P)^2^+306.6713P] 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^)+(0.1406P)^2^+306.6713P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4322048