2-(4-Bromophenyl)-3-phenylbenzo[<i>f</i>]quinoline
Xiang-Shan Wang; Qing Li; Mei-Mei Zhang; Shu-Jiang Tu; Acta Crystallographica Section E 63 (2007) o3675–o3675; doi:10.1107/S1600536807036975

data_2215182
_publ_section_title
;
 2-(4-Bromophenyl)-3-phenylbenzo[<i>f</i>]quinoline
;
_journal_coeditor_code           IS2196
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3675
_journal_page_last               o3675
_journal_paper_doi               10.1107/S1600536807036975
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C25 H16 Br N'
_chemical_formula_moiety         'C25 H16 Br N'
_chemical_formula_sum            'C25 H16 Br N'
_chemical_formula_weight         410.30
_chemical_melting_point          479.0(10)
_chemical_name_systematic
;
2-(4-Bromophenyl)-3-phenylbenzo[f]quinoline
;
_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                90.00
_cell_angle_beta                 94.612(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.704(2)
_cell_length_b                   9.4917(14)
_cell_length_c                   15.142(3)
_cell_measurement_reflns_used    6717
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      3.0
_cell_volume                     1819.9(5)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 1999)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC 2000)'
_computing_molecular_graphics    'SHELXL97 (please check)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_sigmaI/netI    0.0325
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17280
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    2.268
_exptl_absorpt_correction_T_max  0.679
_exptl_absorpt_correction_T_min  0.298
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.78
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.295
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.169
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3336
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.169
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0423
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0252P)^2^+1.5016P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0814
_refine_ls_wR_factor_ref         0.0838
_reflns_number_gt                3034
_reflns_number_total             3336
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is2196.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '478-480' was changed to '479.0(10)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '478-480' was changed to '479.0(10)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2215182
_cod_database_fobs_code          2215182