3-(4-Chlorophenyl)-1-(4-nitrophenyl)benzo[<i>f</i>]quinoline
Wang, Shu-Liang; Li, Qing; Wang, Xiang-Shan; Tu, Shu-Jiang; Acta Crystallographica Section E 65 (2009) o2137–; doi:10.1107/S1600536809031122

data_2223181
_publ_section_title
;
 3-(4-Chlorophenyl)-1-(4-nitrophenyl)benzo[<i>f</i>]quinoline
;
_journal_coeditor_code           PV2192
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2137
_journal_paper_doi               10.1107/S1600536809031122
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C25 H15 Cl N2 O2'
_chemical_formula_moiety         'C25 H15 Cl N2 O2'
_chemical_formula_sum            'C25 H15 Cl N2 O2'
_chemical_formula_weight         410.84
_chemical_melting_point_gt       559
_chemical_melting_point_lt       561
_chemical_name_systematic
;
3-(4-Chlorophenyl)-1-(4-nitrophenyl)benzo[<i>f</i>]quinoline
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                108.182(4)
_cell_angle_beta                 105.366(4)
_cell_angle_gamma                92.739(3)
_cell_formula_units_Z            2
_cell_length_a                   9.1390(12)
_cell_length_b                   9.5350(11)
_cell_length_c                   11.9668(17)
_cell_measurement_reflns_used    3276
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      1.9
_cell_volume                     945.6(2)
_computing_cell_refinement       'CrystalClear (Rigaku, 1999)'
_computing_data_collection       'CrystalClear (Rigaku, 1999)'
_computing_data_reduction        'CrystalClear (Rigaku, 1999)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure/MSC (Rigaku/MSC (2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_sigmaI/netI    0.0468
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11798
_diffrn_reflns_theta_full        27.87
_diffrn_reflns_theta_max         27.87
_diffrn_reflns_theta_min         2.27
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.228
_exptl_absorpt_correction_T_max  0.9515
_exptl_absorpt_correction_T_min  0.9264
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 1999)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.363
_refine_diff_density_min         -0.470
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4467
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0493
_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^)+(0.0619P)^2^+0.2446P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1209
_refine_ls_wR_factor_ref         0.1285
_reflns_number_gt                3779
_reflns_number_total             4467
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pv2192.cif
_cod_data_source_block           I
_cod_database_code               2223181
_cod_database_fobs_code          2223181