The first bismuth-NHC complexes.
Aprile, Antonino; Corbo, Robert; Vin Tan, Kel; Wilson, David J. D.; Dutton, Jason L.; Dalton transactions (Cambridge, England : 2003) 43 (2014) 764–768; doi:10.1039/c3dt52715h

data_7028259
_publ_section_title
;
 The first bismuth-NHC complexes.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              764
_journal_page_last               768
_journal_paper_doi               10.1039/c3dt52715h
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C31 H46 Bi Cl3 N2 O'
_chemical_formula_weight         778.03
_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                 103.87(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.334(3)
_cell_length_b                   15.235(3)
_cell_length_c                   19.277(4)
_cell_measurement_reflns_used    6282
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.8130
_cell_measurement_theta_min      3.0650
_cell_volume                     3516.7(14)
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_molecular_graphics    SHELXP
_computing_publication_material  SHELXP
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       '\w scans'
_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  0.1238
_diffrn_reflns_av_sigmaI/netI    0.1636
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            27630
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         3.22
_exptl_absorpt_coefficient_mu    5.265
_exptl_absorpt_correction_T_max  0.7095
_exptl_absorpt_correction_T_min  0.3528
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro, Agilent Technologies'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.671
_refine_diff_density_min         -0.782
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         5972
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.814
_refine_ls_R_factor_all          0.1140
_refine_ls_R_factor_gt           0.0424
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0302P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0690
_refine_ls_wR_factor_ref         0.0796
_reflns_number_gt                3062
_reflns_number_total             5972
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt52715h.txt
_cod_data_source_block           jd2_89_new2
_cod_original_cell_volume        3516.9(12)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7028259