Racemic 1,2,3,4,7,8,9,10-octafluoro-6<i>H</i>,12<i>H</i>-5,11-methanodibenzo[<i>b,f</i>][1,5]diazocine: an octafluorinated analogue of Tröger's base
Vande Velde, Christophe M. L.; Didier, Delphine; Blockhuys, Frank; Sergeyev, Sergey; Acta Crystallographica Section E 64 (2008) o538–o538; doi:10.1107/S1600536808002602

data_2217620
_publ_section_title
;Racemic
 1,2,3,4,7,8,9,10-octafluoro-6<i>H</i>,12<i>H</i>-5,11-methanodibenzo[<i>b,f</i>][1,5]diazocine:
 an octafluorinated analogue of Tr\"oger's base
;
_journal_coeditor_code           PK2080
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o538
_journal_page_last               o538
_journal_paper_doi               10.1107/S1600536808002602
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C15 H6 F8 N2'
_chemical_formula_moiety         'C15 H6 F8 N2'
_chemical_formula_sum            'C15 H6 F8 N2'
_chemical_formula_weight         366.22
_chemical_melting_point          192.0(10)
_chemical_name_systematic
;
1,2,3,4,7,8,9,10-octafluoro-5,6,11,12-tetrahydro-5,11-\
methanodibenzo[<i>b,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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 117.15(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.075(3)
_cell_length_b                   10.469(2)
_cell_length_c                   17.628(6)
_cell_measurement_pressure       101.0(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    290.0(10)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      5
_cell_volume                     1326.0(8)
_computing_cell_refinement       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1997) and MERCURY
(Macrae <i>et al.</i>,  2006)
;
_computing_publication_material
;
WinGX (Farrugia, 1999) and PLATON (Spek, 2003)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      290.0(10)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Enraf--Nonius MACH3'
_diffrn_measurement_method       'profiled \w/2\q'
_diffrn_radiation_monochromator  'pyrolytic graphite'
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0776
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            5028
_diffrn_reflns_theta_full        25.32
_diffrn_reflns_theta_max         25.32
_diffrn_reflns_theta_min         2.34
_diffrn_standards_decay_%        4
_diffrn_standards_interval_count 73
_diffrn_standards_interval_time  58
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.189
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.834
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhomb
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.198
_refine_diff_density_min         -0.246
_refine_ls_extinction_coef       0.008(2)
_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   1.030
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     251
_refine_ls_number_reflns         2412
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1013
_refine_ls_R_factor_gt           0.0436
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.06P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1053
_refine_ls_wR_factor_ref         0.1284
_reflns_number_gt                1353
_reflns_number_total             2412
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pk2080.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2217620
_cod_database_fobs_code          2217620