Crystal structure of TiBi~2~
Watanabe, Kei; Yamane, Hisanori; Acta Crystallographica Section E 72 (2016) 1254–1256; doi:10.1107/S2056989016012391

data_2241797
_publ_section_title
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 Crystal structure of TiBi~2~
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_journal_coeditor_code           BR2262
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1254
_journal_page_last               1256
_journal_paper_doi               10.1107/S2056989016012391
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'Ti Bi2'
_chemical_formula_structural     'Ti Bi2'
_chemical_formula_sum            'Bi2 Ti'
_chemical_formula_weight         465.86
_chemical_name_systematic        'Titanium dibismuth'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           70
_space_group_name_Hall           '-F 2uv 2vw'
_space_group_name_H-M_alt        'F d d d'
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   5.7654(4)
_cell_length_b                   10.3155(6)
_cell_length_c                   19.4879(12)
_cell_measurement_reflns_used    4528
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      31.437
_cell_measurement_theta_min      4.182
_cell_volume                     1159.00(13)
_computing_cell_refinement
;
APEX2 (Bruker, 2014)
;
_computing_data_collection
;
<i>Instrument Service</i> (Bruker, 2014)
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_computing_data_reduction
;
SAINT-Plus (Bruker, 2014)
;
_computing_molecular_graphics
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<i>VESTA</i> (Momma & Izumi, 2011)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
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_computing_structure_solution
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APEX2 (Bruker, 2014)
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_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       '\w, \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            3881
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.472
_diffrn_reflns_theta_min         4.182
_exptl_absorpt_coefficient_mu    123.499
_exptl_absorpt_correction_T_max  0.10151
_exptl_absorpt_correction_T_min  0.01614
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    10.679
_exptl_crystal_description       granule
_exptl_crystal_F_000             3008
_exptl_crystal_size_max          0.136
_exptl_crystal_size_mid          0.085
_exptl_crystal_size_min          0.057
_refine_diff_density_max         2.541
_refine_diff_density_min         -3.801
_refine_ls_extinction_coef       0.00038(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
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SHELXL2014 (Sheldrick, 2015)
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_refine_ls_goodness_of_fit_ref   1.313
_refine_ls_matrix_type           full
_refine_ls_number_parameters     17
_refine_ls_number_reflns         339
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.313
_refine_ls_R_factor_all          0.0257
_refine_ls_R_factor_gt           0.0242
_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^)+(0.0275P)^2^+47.1241P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0603
_refine_ls_wR_factor_ref         0.0622
_reflns_number_gt                309
_reflns_number_total             339
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            br2262sup1.cif
_cod_data_source_block           I
_cod_database_code               2241797
_shelx_hkl_checksum              39419
_shelx_res_checksum              94588
_shelxl_version_number           2.014
_cod_database_fobs_code 2241797