6<i>H</i>,12<i>H</i>-5,11-Methanodibenzo[<i>b</i>,<i>f</i>][1,5]diazocine
Faroughi, Masoud; Jensen, Paul; Try, Andrew C.; Acta Crystallographica Section E 63 (2007) o3111–o3111; doi:10.1107/S160053680702661X

data_2214253
_publ_section_title
;
 6<i>H</i>,12<i>H</i>-5,11-Methanodibenzo[<i>b</i>,<i>f</i>][1,5]diazocine
;
_journal_coeditor_code           HK2262
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3111
_journal_page_last               o3111
_journal_paper_doi               10.1107/S160053680702661X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C15 H14 N2'
_chemical_formula_moiety         'C15 H14 N2'
_chemical_formula_sum            'C15 H14 N2'
_chemical_formula_weight         222.28
_chemical_melting_point          413
_chemical_name_common
;
unsubstituted Tr\"oger's base
;
_chemical_name_systematic
;
6<i>H</i>,12<i>H</i>-5,11-Methanodibenzo[<i>b</i>,<i>f</i>][1,5]diazocine
;
_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
_cell_angle_beta                 104.457(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.266(2)
_cell_length_b                   7.3620(10)
_cell_length_c                   12.759(2)
_cell_measurement_reflns_used    6144
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.3466
_cell_measurement_theta_min      3.2211
_cell_volume                     1115.7(3)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
;
X-SEED (Barbour, 2001) and SHELXTL (Bruker, 2003)
;
_computing_publication_material  'modiCIFer (Guzei, 2005)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area-detector'
_diffrn_measurement_method       '\w scans'
_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  0.0382
_diffrn_reflns_av_sigmaI/netI    0.0249
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10679
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         1.71
_diffrn_standards_decay_%        0.35
_diffrn_standards_number         141
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.964
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
[Gaussian (Coppens <i>et al.</i>,  1965) and XPREP  (Siemens,
1995)]
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.42
_refine_diff_density_max         0.320
_refine_diff_density_min         -0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2701
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0383
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0499P)^2^+0.3391P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0989
_refine_ls_wR_factor_ref         0.1061
_reflns_number_gt                2297
_reflns_number_total             2701
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2262.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2214253
_cod_database_fobs_code          2214253