Cationic Organobismuth Complex with 5,6,7,12-Tetrahydrodibenz[c,f][1,5]azabismocine Framework and Its Coordination Complexes with Neutral Molecules
Bao, Ming; Hayashi, Teruyuki; Shimada, Shigeru; Organometallics 26 (2007) 1816–; doi:10.1021/om0611453

data_4072939
_publ_section_title
;
 Cationic Organobismuth Complex with
 5,6,7,12-Tetrahydrodibenz[c,f][1,5]azabismocine Framework and Its
 Coordination Complexes with Neutral Molecules
;
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              1816
_journal_paper_doi               10.1021/om0611453
_journal_volume                  26
_journal_year                    2007
_chemical_formula_moiety         'C36H42Bi2BrN2 1+, C24BF20 1-, CH2Cl2'
_chemical_formula_sum            'C61 H44 B Bi2 Br Cl2 F20 N2'
_chemical_formula_weight         1764.58
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_date             2006-06-22
_audit_creation_method           'by CrystalStructure 3.7.0'
_cell_angle_alpha                90.0000
_cell_angle_beta                 92.0560(10)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   10.0830(6)
_cell_length_b                   14.7480(9)
_cell_length_c                   39.812(2)
_cell_measurement_reflns_used    4329
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      23.0
_cell_measurement_theta_min      2.2
_cell_volume                     5916.4(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    'DIRDIF99 (PATTY)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean '8.366 [pixels/mm]'
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.065
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            35648
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         28.21
_exptl_absorpt_coefficient_mu    6.803
_exptl_absorpt_correction_T_max  0.8758
_exptl_absorpt_correction_T_min  0.6118
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS; Sheldrick 1996
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.981
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             3376
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.02
_refine_diff_density_min         -1.99
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.180
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     846
_refine_ls_number_reflns         13414
_refine_ls_R_factor_gt           0.0450
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[0.3000\s(Fo^2^) + 0.1000]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0976
_reflns_number_gt                8741
_reflns_number_total             13799
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om0611453si20061219_122031.cif
_cod_data_source_block           BiBrBi
_cod_original_formula_sum        'C61 H44 B Bi2 Br Cl2 F20 N2 '
_cod_database_code               4072939