Crystal structure of 1,3,6,8-tetrabromo-9-ethyl-9<i>H</i>-carbazole
Bezuglyi, Mykola; Grybauskaite, Gintare; Bagdziunas, Gintautas; Grazulevicius, Juozas Vidas; Acta Crystallographica Section E 71 (2015) o373–; doi:10.1107/S2056989015010117

data_2240794
_publ_section_title
;
 Crystal structure of 1,3,6,8-tetrabromo-9-ethyl-9<i>H</i>-carbazole
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o373
_journal_paper_doi               10.1107/S2056989015010117
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C14 H9 Br4 N'
_chemical_formula_moiety         'C14 H9 Br4 N'
_chemical_formula_sum            'C14 H9 Br4 N'
_chemical_formula_weight         510.85
_chemical_name_systematic
;
1,3,6,8-Tetrabromo-9-ethyl-9<i>H</i>-carbazole
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 92.758(18)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   4.202(2)
_cell_length_b                   14.654(6)
_cell_length_c                   12.245(6)
_cell_measurement_reflns_used    2306
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.20
_cell_volume                     753.1(6)
_computing_cell_refinement
;
<i>CrystalClear-SM Expert </i> (Rigaku, 2011)
;
_computing_data_collection
;
<i>CrystalClear-SM Expert</i> (Rigaku, 2011)
;
_computing_data_reduction
;
<i>CrystalClear-SM Expert</i>  (Rigaku, 2011)
;
_computing_molecular_graphics
;
CrystalStructure (Rigaku, 2010)
;
_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      293
_diffrn_detector_area_resol_mean 6.827
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Rigaku XtaLAB mini'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2755
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.704
_exptl_absorpt_correction_T_max  0.277
_exptl_absorpt_correction_T_min  0.115
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>REQAB</i>; Rigaku, 1998)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.253
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chip
_exptl_crystal_F_000             480.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.740
_refine_diff_density_min         -0.660
_refine_ls_abs_structure_details
;
Flack (1983), 868 Friedel Pairs
;
_refine_ls_abs_structure_Flack   0.05(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2600
_refine_ls_number_restraints     1
_refine_ls_R_factor_gt           0.0556
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0517P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1298
_reflns_number_gt                2071
_reflns_number_total             2599
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            hb7428sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2240794
_cod_database_fobs_code          2240794