9-Benzyl-3,6-dibromo-9<i>H</i>-carbazole
Duan, Xue-Min; Huang, Peng-Mian; Zheng, Peng-Wu; Li, Jiang-sheng; Acta Crystallographica Section E 61 (2005) o3361–o3363; doi:10.1107/S1600536805029430

data_2207079
_publ_section_title
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 9-Benzyl-3,6-dibromo-9<i>H</i>-carbazole
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_journal_coeditor_code           TK6261
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3361
_journal_page_last               o3363
_journal_paper_doi               10.1107/S1600536805029430
_journal_volume                  61
_journal_year                    2005
_chemical_formula_moiety         'C19 H13 Br2 N'
_chemical_formula_sum            'C19 H13 Br2 N'
_chemical_formula_weight         415.12
_chemical_melting_point          431.0(10)
_chemical_name_systematic
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9-Benzyl-3,6-dibromo-9H-carbazole
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 116.449(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   39.113(6)
_cell_length_b                   4.5063(7)
_cell_length_c                   20.469(3)
_cell_measurement_reflns_used    1791
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      21.4
_cell_measurement_theta_min      2.3
_cell_volume                     3230.1(9)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1997) '
_computing_data_reduction        'SAINT (Bruker, 1997) '
_computing_molecular_graphics    'SHELXTL (Bruker)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '\f and \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  0.043
_diffrn_reflns_av_sigmaI/netI    0.108
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            8574
_diffrn_reflns_theta_full        26.4
_diffrn_reflns_theta_max         26.4
_diffrn_reflns_theta_min         1.2
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.014
_exptl_absorpt_correction_T_max  0.496
_exptl_absorpt_correction_T_min  0.310
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.707
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.34
_refine_diff_density_min         -0.40
_refine_ls_abs_structure_details 'Flack (1983), 2371 Friedel pairs.'
_refine_ls_abs_structure_Flack   0.010(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.94
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         5698
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.94
_refine_ls_R_factor_all          0.118
_refine_ls_R_factor_gt           0.045
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0127P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.076
_refine_ls_wR_factor_ref         0.095
_reflns_number_gt                3115
_reflns_number_total             5698
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk6261.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_H-M      'C c'
_cod_database_code               2207079
_cod_database_fobs_code          2207079