On the effect of Ga and In substitutions in the Ca~11~Bi~10~ and Yb~11~Bi~10~ bismuthides crystallizing in the tetragonal Ho~11~Ge~10~ structure type
Ovchinnikov, Alexander; Bobev, Svilen; Acta Crystallographica Section C 74 (2018) –; doi:10.1107/S2053229618001596

data_2021004
_publ_section_title
;
 On the effect of Ga and In substitutions in the Ca~11~Bi~10~ and
 Yb~11~Bi~10~ bismuthides crystallizing in the tetragonal Ho~11~Ge~10~
 structure type
;
_journal_coeditor_code           SK3679
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229618001596
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'Bi8.27 Ca11 In1.73'
_chemical_formula_moiety         'Bi8.27 Ca11 In1.73'
_chemical_formula_sum            'Bi8.27 Ca11 In1.73'
_chemical_formula_weight         2368.25
_chemical_name_systematic
;
Octabismuth undecacalcium diindium
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           139
_space_group_name_Hall           '-I 4 2'
_space_group_name_H-M_alt        'I 4/m m m'
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_audit_creation_method           SHELXL-2014/7
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_cell_angle_beta                 90
_cell_angle_gamma                90
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_cell_length_c                   17.433(3)
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_cell_measurement_temperature    200(2)
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_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
SMART (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2014)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXTL (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      200(2)
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_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1306
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_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.135
_diffrn_reflns_theta_min         2.021
_exptl_absorpt_coefficient_mu    58.090
_exptl_absorpt_correction_T_max  0.4920
_exptl_absorpt_correction_T_min  0.2943
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.913
_exptl_crystal_description       block
_exptl_crystal_F_000             3965
_exptl_crystal_size_max          0.144
_exptl_crystal_size_mid          0.073
_exptl_crystal_size_min          0.032
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_refine_diff_density_min         -2.190
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         975
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+13.3889P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0717
_refine_ls_wR_factor_ref         0.0782
_reflns_number_gt                746
_reflns_number_total             975
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sk3679sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        2660.3(9)
_cod_database_code               2021004
_shelx_estimated_absorpt_t_min   0.044
_shelx_estimated_absorpt_t_max   0.258
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_shelx_res_checksum              16260
_cod_database_fobs_code 2021004