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_4072938
_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         'C18 H21 Bi N 1+, C24 B F20 1-'
_chemical_formula_sum            'C42 H21 B Bi F20 N'
_chemical_formula_weight         1139.39
_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             2004-05-24
_audit_creation_method           'by CrystalStructure 3.6.0'
_cell_angle_alpha                90
_cell_angle_beta                 98.600(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.655(1)
_cell_length_b                   18.220(3)
_cell_length_c                   14.726(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.9
_cell_volume                     3887.8(9)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.6.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    'DIRDIF99 (PATTY)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.9982
_diffrn_measured_fraction_theta_max 0.9982
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.024
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9542
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_standards_decay_%        -2.83
_diffrn_standards_interval_count 0
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.658
_exptl_absorpt_correction_T_max  0.722
_exptl_absorpt_correction_T_min  0.342
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.946
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2192.00
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.08
_refine_diff_density_min         -1.02
_refine_ls_extinction_coef       84(7)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     608
_refine_ls_number_reflns         8903
_refine_ls_R_factor_gt           0.0240
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0003Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0650
_reflns_number_gt                7230
_reflns_number_total             8903
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om0611453si20061219_122031.cif
_cod_data_source_block           Bi-TPFPB
_cod_original_formula_sum        'C42 H21 B Bi F20 N '
_cod_database_code               4072938