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_4072941
_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         'C18H21BiN 1+, C24BF20 1-, C2H4O '
_chemical_formula_sum            'C44 H25 B Bi F20 N O'
_chemical_formula_weight         1183.45
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      29
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_date             2006-06-23
_audit_creation_method           'by CrystalStructure 3.7.0'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   21.409(2)
_cell_length_b                   24.581(3)
_cell_length_c                   15.7085(17)
_cell_measurement_reflns_used    5447
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      26.9
_cell_measurement_theta_min      2.3
_cell_volume                     8266.7(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF99 (PATTY)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean '8.366 [pixels/mm]'
_diffrn_measured_fraction_theta_full 1.122
_diffrn_measured_fraction_theta_max 1.122
_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  0.050
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            48503
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_exptl_absorpt_coefficient_mu    4.387
_exptl_absorpt_correction_T_max  0.9173
_exptl_absorpt_correction_T_min  0.3337
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS; Sheldrick 1996
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.902
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             4576
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         6.94
_refine_diff_density_min         -3.44
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.379(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     1227
_refine_ls_number_reflns         17414
_refine_ls_R_factor_gt           0.0441
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1058
_reflns_number_gt                13670
_reflns_number_total             17414
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om0611453si20061219_122031.cif
_cod_data_source_block           Bi-MeCHO
_cod_original_cell_volume        8266.9(15)
_cod_original_formula_sum        'C44 H25 B Bi F20 N O '
_cod_database_code               4072941