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_7028260
_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            'C16 H28 Bi Cl2 F3 N2 O4 S'
_chemical_formula_weight         681.34
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.25(3)
_cell_angle_beta                 92.74(3)
_cell_angle_gamma                95.89(3)
_cell_formula_units_Z            2
_cell_length_a                   9.4153(19)
_cell_length_b                   10.538(2)
_cell_length_c                   12.433(3)
_cell_measurement_reflns_used    3663
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.2933
_cell_measurement_theta_min      2.8669
_cell_volume                     1196.1(5)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0761
_diffrn_reflns_av_sigmaI/netI    0.0837
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9400
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.87
_exptl_absorpt_coefficient_mu    7.728
_exptl_absorpt_correction_T_max  0.3902
_exptl_absorpt_correction_T_min  0.2482
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro, Agilent Technologies'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.892
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.892
_refine_diff_density_min         -2.147
_refine_diff_density_rms         0.232
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4231
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0733
_refine_ls_R_factor_gt           0.0556
_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^)+(0.0590P)^2^+6.1438P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1202
_refine_ls_wR_factor_ref         0.1303
_reflns_number_gt                3525
_reflns_number_total             4231
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt52715h.txt
_cod_data_source_block           rc1_38
_cod_original_cell_volume        1196.1(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7028260