(<i>Z</i>)-9-(1,2-Dichlorovinyl)-9<i>H</i>-carbazole
Ukai, Miho; Tabata, Hideyuki; Okuno, Tsunehisa; Acta Crystallographica Section E 69 (2013) o555–; doi:10.1107/S1600536813007137

data_2237690
_publ_section_title
;
 (<i>Z</i>)-9-(1,2-Dichlorovinyl)-9<i>H</i>-carbazole
;
_journal_coeditor_code           QM2093
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o555
_journal_paper_doi               10.1107/S1600536813007137
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C14 H9 Cl2 N'
_chemical_formula_moiety         'C14 H9 Cl2 N'
_chemical_formula_sum            'C14 H9 Cl2 N'
_chemical_formula_weight         262.14
_chemical_name_systematic
;
(<i>Z</i>)-9-(1,2-Dichlorovinyl)-9<i>H</i>-carbazole
;
_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
_cell_angle_alpha                90.0000
_cell_angle_beta                 93.7529(16)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   6.6552(7)
_cell_length_b                   24.872(3)
_cell_length_c                   14.8636(15)
_cell_measurement_reflns_used    9066
_cell_measurement_temperature    93
_cell_measurement_theta_max      31.27
_cell_measurement_theta_min      1.60
_cell_volume                     2455.1(5)
_computing_cell_refinement       'CrystalClear (Rigaku, 2008)'
_computing_data_collection       'CrystalClear (Rigaku, 2008)'
_computing_data_reduction        'CrystalClear (Rigaku, 2008)'
_computing_molecular_graphics    'ORTEP-3 forWindows (Farrugia, 2012)'
_computing_publication_material  'CrystalStructure (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1994)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 28.445
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku Saturn724+'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19841
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.502
_exptl_absorpt_correction_T_max  0.965
_exptl_absorpt_correction_T_min  0.939
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(NUMABS; Rigaku, 1999)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1072.00
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.600
_refine_diff_density_min         -0.430
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     323
_refine_ls_number_reflns         5594
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0352
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0454P)^2^+1.5809P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0915
_reflns_number_gt                5154
_reflns_number_total             5595
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            qm2093.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2237690
_cod_database_fobs_code          2237690