6-Cyclohexyl-6,7-dihydrodibenzo[<i>c</i>,<i>f</i>][1,5]azabismocin-12(5<i>H</i>)-yl(N\ρightarrow Bi) trifluoromethanesulfonate
Tan, Nianyuan; Zhang, Xiaowen; Acta Crystallographica Section E 67 (2011) m252–; doi:10.1107/S1600536811002510

data_2229146
_publ_section_title
;
 6-Cyclohexyl-6,7-dihydrodibenzo[<i>c</i>,<i>f</i>][1,5]azabismocin-12(5<i>H</i>)-yl(N\\rightarrow
 Bi) trifluoromethanesulfonate
;
_journal_coeditor_code           LX2186
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m252
_journal_paper_doi               10.1107/S1600536811002510
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Bi (C20 H23 N) (C F3 O3 S)]'
_chemical_formula_moiety         'C21 H23 Bi F3 N O3 S'
_chemical_formula_sum            'C21 H23 Bi F3 N O3 S'
_chemical_formula_weight         635.44
_chemical_name_systematic
;
6-Cyclohexyl-6,7-dihydrodibenzo[<i>c</i>,<i>f</i>][1,5]azabismocin-
12(5<i>H</i>)-yl(N\\rightarrow Bi) trifluoromethanesulfonate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.040(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.6932(13)
_cell_length_b                   15.0000(14)
_cell_length_c                   23.037(2)
_cell_measurement_reflns_used    3301
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      47.761
_cell_measurement_theta_min      4.655
_cell_volume                     4375.3(7)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       '\f and \w'
_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  0.0578
_diffrn_reflns_av_sigmaI/netI    0.0598
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            10954
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    8.202
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.3135
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1999)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.929
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2448
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.281
_exptl_crystal_size_min          0.107
_refine_diff_density_max         1.812
_refine_diff_density_min         -1.696
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.955
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         3860
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      0.956
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0478
_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^)+(0.0687P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1106
_refine_ls_wR_factor_ref         0.1158
_reflns_number_gt                2920
_reflns_number_total             3860
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lx2186.cif
_cod_data_source_block           I
_cod_original_cell_volume        4375.2(7)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2229146
_cod_database_fobs_code          2229146