12-Chloro-6-cyclohexyl-5,6,7,12-tetrahydrodibenzo[<i>c</i>,<i>f</i>][1,5]azastibocine
Yi, Weiguo; Tan, Nianyuan; Acta Crystallographica Section E 67 (2011) m917–; doi:10.1107/S1600536811021477

data_2230892
_publ_section_title
;
 12-Chloro-6-cyclohexyl-5,6,7,12-tetrahydrodibenzo[<i>c</i>,<i>f</i>][1,5]azastibocine
;
_journal_coeditor_code           VM2099
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m917
_journal_paper_doi               10.1107/S1600536811021477
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Sb (C20 H23 N) Cl]'
_chemical_formula_moiety         'C20 H23 Cl N Sb'
_chemical_formula_sum            'C20 H23 Cl N Sb'
_chemical_formula_weight         434.59
_chemical_melting_point          527.15
_chemical_name_systematic
;
12-Chloro-6-cyclohexyl-5,6,7,12-
tetrahydrodibenzo[<i>c</i>,</i>f</i>][1,5]azastibocine
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.8120(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.0771(7)
_cell_length_b                   16.2881(12)
_cell_length_c                   12.2040(9)
_cell_measurement_reflns_used    5285
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      55.668
_cell_measurement_theta_min      4.354
_cell_volume                     1859.7(2)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_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  0.0470
_diffrn_reflns_av_sigmaI/netI    0.0368
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10058
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    1.626
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6532
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1999)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.369
_exptl_crystal_size_mid          0.347
_exptl_crystal_size_min          0.211
_refine_diff_density_max         0.778
_refine_diff_density_min         -0.547
_refine_ls_extinction_coef       0.0030(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         3644
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0324
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0544P)^2^+0.1065P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0889
_refine_ls_wR_factor_ref         0.0917
_reflns_number_gt                3107
_reflns_number_total             3644
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            vm2099.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2230892
_cod_database_fobs_code          2230892