2-(4-Bromophenyl)-1-methyl-1<i>H</i>-phenanthro[9,10-<i>d</i>]imidazole
Christian B. Nielsen; Michael Pittelkow; Henning O. Sørensen; Acta Crystallographica Section E 61 (2005) o955–o956; doi:10.1107/S1600536805007002

data_2205464
_publ_section_title
;
 2-(4-Bromophenyl)-1-methyl-1<i>H</i>-phenanthro[9,10-<i>d</i>]imidazole
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o955
_journal_page_last               o956
_journal_paper_doi               10.1107/S1600536805007002
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C22 H15 Br N2'
_chemical_formula_moiety         'C22 H15 Br N2'
_chemical_formula_sum            'C22 H15 Br N2'
_chemical_formula_weight         387.27
_chemical_name_common
;
2-(4-bromophenyl)-1-methyl-1H-phenanthro[9,10-d]imidazole
;
_chemical_name_systematic
;
2-(4-bromophenyl)-1-methyl-1H-phenanthro[9,10-d]imidazole
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.000(7)
_cell_angle_beta                 90.000(7)
_cell_angle_gamma                90.000(7)
_cell_formula_units_Z            4
_cell_length_a                   6.0163(4)
_cell_length_b                   29.332(3)
_cell_length_c                   9.1726(8)
_cell_measurement_reflns_used    26555
_cell_measurement_temperature    122.0(10)
_cell_measurement_theta_max      31.00
_cell_measurement_theta_min      2.33
_cell_volume                     1618.7(2)
_computing_cell_refinement       'DIRAX (Duisenberg, 1992)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'EvalCCD (Duisenberg et al., 2003)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      122.0(10)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\w and \f'
_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  0.0457
_diffrn_reflns_av_sigmaI/netI    0.0212
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            36851
_diffrn_reflns_theta_full        31.00
_diffrn_reflns_theta_max         31.00
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    2.546
_exptl_absorpt_correction_T_max  0.903
_exptl_absorpt_correction_T_min  0.365
_exptl_absorpt_correction_type   'Gaussian integration'
_exptl_absorpt_process_details   '(Coppens, 1970)'
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       plate
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.446
_refine_diff_density_min         -0.335
_refine_ls_abs_structure_details 'Flack (1983), 2414 Friedel reflections'
_refine_ls_abs_structure_Flack   -0.009(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         5137
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.148
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_gt           0.0238
_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^)+(0.0299P)^2^+0.9474P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0540
_refine_ls_wR_factor_ref         0.0571
_reflns_number_gt                4771
_reflns_number_total             5137
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv6465.cif
_cod_data_source_block           I
_cod_database_code               2205464
_cod_database_fobs_code          2205464