Bismuth−Arene π-Interaction: A Combined Experimental and Theoretical Approach
Auer, Alexander A.; Mansfeld, Dirk; Nolde, Christoph; Schneider, Wolfgang; Schürmann, Markus; Mehring, Michael; Organometallics 28 (2009) 5405–; doi:10.1021/om900536r

data_4069959
_publ_contact_author             'Prof. Dr. Michael Mehring'
_publ_section_title
;
 Bismuth&#x2212;Arene \p-Interaction: A Combined Experimental and
 Theoretical Approach
;
_journal_issue                   18
_journal_name_full               Organometallics
_journal_page_first              5405
_journal_paper_doi               10.1021/om900536r
_journal_volume                  28
_journal_year                    2009
_chemical_formula_sum            'C21 H18 Bi Cl3'
_chemical_formula_weight         585.68
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.66(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.480(2)
_cell_length_b                   11.013(2)
_cell_length_c                   15.485(3)
_cell_measurement_reflns_used    21431
_cell_measurement_temperature    173(1)
_cell_measurement_theta_max      25.33
_cell_measurement_theta_min      3.22
_cell_volume                     1956.9(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(1)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.083
_diffrn_reflns_av_sigmaI/netI    0.0972
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21431
_diffrn_reflns_theta_full        25.33
_diffrn_reflns_theta_max         25.33
_diffrn_reflns_theta_min         3.22
_diffrn_standards_decay_%        0
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    9.419
_exptl_absorpt_correction_T_max  0.704
_exptl_absorpt_correction_T_min  0.321
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.988
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.348
_refine_diff_density_min         -0.980
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.860
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3542
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.860
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0411
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0354P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0753
_refine_ls_wR_factor_ref         0.0799
_reflns_number_gt                2123
_reflns_number_total             3542
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om900536r_si_001.cif
_cod_data_source_block           compound_2
_cod_original_cell_volume        1957.1(7)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4069959