Undistorted linear Bi chains with hypervalent bonding in La~3~TiBi~5~ from single-crystal X-ray diffraction
Ovchinnikov, Alexander; Bobev, Svilen; Acta Crystallographica Section C 74 (2018) 618–622; doi:10.1107/S205322961800565X

data_2021109
_publ_section_title
;
 Undistorted linear Bi chains with hypervalent bonding in La~3~TiBi~5~
 from single-crystal X-ray diffraction
;
_journal_coeditor_code           KU3221
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              618
_journal_page_last               622
_journal_paper_doi               10.1107/S205322961800565X
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'La3 Ti Bi5'
_chemical_formula_sum            'Bi5 La3 Ti'
_chemical_formula_weight         1509.53
_chemical_name_systematic
;
Trilanthanum titanium pentabismuthide
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           193
_space_group_name_Hall           '-P 6c 2'
_space_group_name_H-M_alt        'P 63/m c m'
_symmetry_space_group_name_Hall  '-P 6c 2'
_symmetry_space_group_name_H-M   'P 63/m c m'
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   9.6871(13)
_cell_length_b                   9.6871
_cell_length_c                   6.4528(8)
_cell_measurement_reflns_used    861
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.87
_cell_measurement_theta_min      4.86
_cell_volume                     524.40(10)
_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
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0741
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4569
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.867
_diffrn_reflns_theta_min         2.428
_exptl_absorpt_coefficient_mu    96.132
_exptl_absorpt_correction_T_max  0.046
_exptl_absorpt_correction_T_min  0.008
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    9.560
_exptl_crystal_description       block
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.271
_refine_diff_density_min         -1.098
_refine_ls_extinction_coef       0.00126(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     14
_refine_ls_number_reflns         233
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0209
_refine_ls_R_factor_gt           0.0185
_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^)+(0.0129P)^2^+1.9223P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0359
_refine_ls_wR_factor_ref         0.0365
_reflns_number_gt                217
_reflns_number_total             233
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ku3221sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        524.40(16)
_cod_database_code               2021109
_shelx_estimated_absorpt_t_min   0.031
_shelx_estimated_absorpt_t_max   0.086
_shelx_hkl_checksum              88319
_shelx_res_checksum              19068
_cod_database_fobs_code 2021109