6-Chloro-1<i>H</i>-2,3,4,5-tetrahydroazepino[3,2-<i>c</i>]quinoline
Bureau, Isabelle; Chardon, Josiane; Leclaire, Andre; Hinschberger, Antoine; Rault, Sylvain; Acta Crystallographica Section C 55 (1999) IUC9900022–; doi:10.1107/S010827019909959X

data_2008404
_publ_section_title
;
 6-Chloro-1<i>H</i>-2,3,4,5-tetrahydroazepino[3,2-<i>c</i>]quinoline
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9900022
_journal_paper_doi               10.1107/S010827019909959X
_journal_volume                  55
_journal_year                    1999
_chemical_formula_sum            'C13 H13 Cl N2'
_chemical_formula_weight         232.5
_chemical_melting_point          449
_chemical_name_common            azepinoquinoleine
_chemical_name_systematic        6-chloro-5H-tetrahydroazepino[3,2-c]quinoleine
_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'
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_cell_angle_alpha                90.
_cell_angle_beta                 100.140(5)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   9.1581(5)
_cell_length_b                   9.3318(7)
_cell_length_c                   13.4647(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      22
_cell_measurement_theta_min      18
_cell_volume                     1132.74(13)
_computing_cell_refinement       'CAD-4 DETTH'
_computing_data_collection       'CAD-4 DATCOL'
_computing_data_reduction        'Xtal3.2 (Hall et al., 1992)'
_computing_publication_material  'Xtal3.2 BONDLA CIFIO'
_computing_structure_refinement  'CRYLSQ in Xtal3.2'
_computing_structure_solution    Xtal3.2
_diffrn_ambient_temperature      294
_diffrn_measurement_device       CAD-4
_diffrn_measurement_method       bissecting
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         Xray_tube
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents
'Only the independent space was recorded so there is no Rint'
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9938
_diffrn_reflns_reduction_process perpendicular_monochr_Lp
_diffrn_reflns_theta_max         44.9
_diffrn_reflns_theta_min         2.26
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.31
_exptl_absorpt_correction_T_max  0.923
_exptl_absorpt_correction_T_min  0.868
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   '(Xtal3.2 ABSORB; Hall et al., 1992)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Hexagonal prism'
_exptl_crystal_F_000             487.92
_exptl_crystal_size_max          0.483
_exptl_crystal_size_mid          0.425
_exptl_crystal_size_min          0.308
_refine_diff_density_max         .512
_refine_diff_density_min         -.602
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   0
_refine_ls_extinction_coef       124E1(6)
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_all   .739
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    refinement
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     198
_refine_ls_number_reflns         3043
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .152
_refine_ls_R_factor_obs          .044
_refine_ls_shift/esd_max         .023
_refine_ls_shift/esd_mean        .002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         .059
_refine_ls_wR_factor_obs         .044
_reflns_number_observed          3051
_reflns_number_total             9555
_reflns_observed_criterion       refl_obs_if_I_>_3_sigma(I)
_cod_data_source_file            qa0102.cif
_cod_data_source_block           QA0102
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1132.70(10)
_cod_original_sg_symbol_Hall     -P_2ybc
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2008404