Evaluation of bismuth-based dispersion energy donors - synthesis, structure and theoretical study of 2-biphenylbismuth(iii) derivatives.
Fritzsche, Ana-Maria; Scholz, Sebastian; Krasowska, Małgorzata; Bhattacharyya, Kalishankar; Toma, Ana Maria; Silvestru, Cristian; Korb, Marcus; Rüffer, Tobias; Lang, Heinrich; Auer, Alexander A.; Mehring, Michael; Physical chemistry chemical physics : PCCP 22 (2020) 10189–10211; doi:10.1039/c9cp06924k

data_7240352
_publ_section_title
;
 Evaluation of bismuth-based dispersion energy donors - synthesis,
 structure and theoretical study of 2-biphenylbismuth(iii) derivatives.
;
_journal_issue                   18
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              10189
_journal_page_last               10211
_journal_paper_doi               10.1039/c9cp06924k
_journal_volume                  22
_journal_year                    2020
_chemical_formula_moiety         'C24 H18 Bi I'
_chemical_formula_sum            'C24 H19 Bi I'
_chemical_formula_weight         643.27
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2020-04-16 deposited with the CCDC.	2020-04-20 downloaded from the CCDC.
;
_cell_angle_alpha                108.743(3)
_cell_angle_beta                 99.713(3)
_cell_angle_gamma                103.712(3)
_cell_formula_units_Z            2
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_cell_length_c                   12.8339(12)
_cell_measurement_reflns_used    9873
_cell_measurement_temperature    100
_cell_measurement_theta_max      31.5399
_cell_measurement_theta_min      3.1087
_cell_volume                     1018.57(17)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'bruker instrument service APEX3v2017.3-0'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'bruker venture d8'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_Laue_measured_fraction_full 0.995
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_diffrn_reflns_limit_h_max       11
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_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15873
_diffrn_reflns_point_group_measured_fraction_full 0.995
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_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         3.396
_exptl_absorpt_coefficient_mu    10.174
_exptl_absorpt_correction_T_max  0.14
_exptl_absorpt_correction_T_min  0.04
_exptl_absorpt_correction_type   'Numerical Mu From Formula'
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    2.097
_exptl_crystal_description       block
_exptl_crystal_F_000             598
_exptl_crystal_size_max          0.416
_exptl_crystal_size_mid          0.347
_exptl_crystal_size_min          0.312
_refine_diff_density_max         4.718
_refine_diff_density_min         -1.012
_refine_diff_density_rms         0.260
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3558
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0526
_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^)+(0.0850P)^2^+8.8108P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1411
_refine_ls_wR_factor_ref         0.1427
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3356
_reflns_number_total             3558
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cp06924k2.cif
_cod_data_source_block           shelx_CCDC2
_cod_depositor_comments
'Adding full bibliography for 7240350--7240358.cif.'
_cod_database_code               7240352
_shelxl_version_number           2013-4
_shelx_res_checksum              18161