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_7240358
_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 Cl'
_chemical_formula_sum            'C24 H18 Bi Cl'
_chemical_formula_weight         550.81
_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
;
2020-04-03 deposited with the CCDC.	2020-04-20 downloaded from the CCDC.
;
_cell_angle_alpha                78.588(1)
_cell_angle_beta                 86.690(1)
_cell_angle_gamma                78.695(1)
_cell_formula_units_Z            4
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_cell_length_b                   11.3295(4)
_cell_length_c                   17.9137(6)
_cell_measurement_reflns_used    117
_cell_measurement_temperature    100
_cell_measurement_theta_max      68.0263
_cell_measurement_theta_min      4.0739
_cell_volume                     1938.16(11)
_computing_cell_refinement       'APEX3 v2017.3-0 (Bruker AXS)'
_computing_data_collection       'APEX3 v2017.3-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
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_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
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_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker venture d8'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_Laue_measured_fraction_full 0.949
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_diffrn_reflns_limit_k_min       -12
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_diffrn_reflns_point_group_measured_fraction_full 0.949
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         65.774
_diffrn_reflns_theta_min         2.517
_exptl_absorpt_coefficient_mu    19.133
_exptl_absorpt_correction_T_max  0.21
_exptl_absorpt_correction_T_min  0.03
_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            colourless
_exptl_crystal_density_diffrn    1.888
_exptl_crystal_description       needle
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.270
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_refine_diff_density_max         1.026
_refine_diff_density_min         -1.224
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_refine_ls_extinction_coef       0.00027(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         6656
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0222
_refine_ls_R_factor_gt           0.0210
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0222P)^2^+2.2486P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0521
_refine_ls_wR_factor_ref         0.0528
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6395
_reflns_number_total             6656
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cp06924k2.cif
_cod_data_source_block           shelx_CCDC6
_cod_depositor_comments
'Adding full bibliography for 7240350--7240358.cif.'
_cod_database_code               7240358
_shelx_estimated_absorpt_t_min   0.079
_shelx_estimated_absorpt_t_max   0.207
_shelxl_version_number           2013-4
_shelx_res_checksum              69739