Three 9-[(<i>E</i>)-2-(4-halogenophenyl)vinyl]-9<i>H</i>-carbazoles
Kubicki, Maciej; Prukała, Wiesław; Marciniec, Bogdan; Acta Crystallographica Section C 63 (2007) o754–o757; doi:10.1107/S0108270107054571

data_2016299
_publ_section_title
;
 Three 9-[(<i>E</i>)-2-(4-halogenophenyl)vinyl]-9<i>H</i>-carbazoles
;
_journal_coeditor_code           AV3120
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o754
_journal_page_last               o757
_journal_paper_doi               10.1107/S0108270107054571
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C20 H14 Br N'
_chemical_formula_moiety         'C20 H14 Br N'
_chemical_formula_sum            'C20 H14 Br N'
_chemical_formula_weight         348.23
_chemical_name_systematic
;
9-[(E)-2-(4-bromophenyl)vinyl]-9<i>H</i>-carbazole
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.605(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.5152(5)
_cell_length_b                   5.6485(2)
_cell_length_c                   18.8260(6)
_cell_measurement_reflns_used    2826
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      29.2059
_cell_measurement_theta_min      2.8033
_cell_volume                     1500.22(9)
_computing_cell_refinement
;
CrysAlis RED
(Oxford Diffraction, 2006)
;
_computing_data_collection
;
CrysAlis CCD
(Oxford Diffraction, 2006)
;
_computing_data_reduction
;
CrysAlis RED
(Oxford Diffraction, 2006)
;
_computing_molecular_graphics    'XP (Siemens, 1989)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100.0(10)
_diffrn_detector_area_resol_mean 8.1929
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measurement_device_type  'Kuma KM-4 CCD four-circle diffractometer'
_diffrn_measurement_method       '\w scan'
_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  0.0296
_diffrn_reflns_av_sigmaI/netI    0.0430
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            9787
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         2.89
_exptl_absorpt_coefficient_mu    2.735
_exptl_absorpt_correction_T_max  0.77
_exptl_absorpt_correction_T_min  0.44
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2006)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.561
_refine_diff_density_min         -0.571
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3714
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0287
_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^)+(0.0310P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0645
_refine_ls_wR_factor_ref         0.0663
_reflns_number_gt                2839
_reflns_number_total             3714
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            av3120.cif
_cod_data_source_block           III
_cod_depositor_comments
;
 Marking atoms 'X1', 'X2', 'X3' and 'X4' as dummy atoms.

 Antanas Vaitkus,
 2017-02-19
;
_cod_original_sg_symbol_H-M      P2~1~/n
_cod_database_code               2016299
_cod_database_fobs_code          2016299