2,8-Dichloro-6<i>H</i>,12<i>H</i>-5,11-ethanodibenzo[<i>b</i>,<i>f</i>][1,5]diazocine
Faroughi, Masoud; Try, Andrew C.; Turner, Peter; Acta Crystallographica Section E 64 (2008) o39–o39; doi:10.1107/S1600536807062642

data_2217123
_publ_section_title
2,8-Dichloro-6<i>H</i>,12<i>H</i>-5,11-ethanodibenzo[<i>b</i>,<i>f</i>][1,5]diazocine
_journal_coeditor_code           HK2402
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o39
_journal_page_last               o39
_journal_paper_doi               10.1107/S1600536807062642
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C16 H14 Cl2 N2'
_chemical_formula_moiety         'C16 H14 Cl2 N2'
_chemical_formula_sum            'C16 H14 Cl2 N2'
_chemical_formula_weight         305.19
_chemical_melting_point          .454E-305
_chemical_name_common
;
ethano-strapped 2,8-dichloro Tr\"oger's base
;
_chemical_name_systematic
;
2,8-Dichloro-6<i>H</i>,12<i>H</i>-5,11-
ethanodibenzo[<i>b</i>,<i>f</i>][1,5]diazocine
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                85.320(3)
_cell_angle_beta                 84.956(2)
_cell_angle_gamma                76.470(3)
_cell_formula_units_Z            2
_cell_length_a                   6.8801(11)
_cell_length_b                   10.1951(17)
_cell_length_c                   10.2466(16)
_cell_measurement_reflns_used    925
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.852
_cell_measurement_theta_min      3.530
_cell_volume                     694.69(19)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT and XPREP (Siemens, 1995)'
_computing_molecular_graphics
;
XTAL3.6 (Hall <i>et al.</i>,  1999),  ORTEPII (Johnson, 1976)
and  WinGX (Farrugia, 1999)
;
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_min       -8
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_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
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_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        0.02
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_exptl_absorpt_coefficient_mu    0.457
_exptl_absorpt_correction_T_max  0.869
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_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(XPREP; Coppens <i>et al.</i>,  1965;  Siemens, 1995)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
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_exptl_crystal_size_mid          0.438
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0510P)^2^+0.1729P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.0886
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_reflns_number_total             3188
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2402.cif
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_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Gaussian' changed to 'gaussian'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        694.70(19)
_cod_database_code               2217123
_cod_database_fobs_code          2217123