1,2-Diphenyl-1<i>H</i>-imidazo[4,5-<i>f</i>][1,10]phenanthroline
Rosepriya, S.; Thiruvalluvar, A.; Jayabharathi, J.; Venkatesh Perumal, M.; Butcher, R. J.; Jasinski, J. P.; Golen, J. A.; Acta Crystallographica Section E 67 (2011) o989–; doi:10.1107/S1600536811010890

data_2229687
_publ_section_title
;
 1,2-Diphenyl-1<i>H</i>-imidazo[4,5-<i>f</i>][1,10]phenanthroline
;
_journal_coeditor_code           HG5009
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o989
_journal_paper_doi               10.1107/S1600536811010890
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C25 H16 N4'
_chemical_formula_moiety         'C25 H16 N4'
_chemical_formula_structural     'C25 H16 N4'
_chemical_formula_sum            'C25 H16 N4'
_chemical_formula_weight         372.42
_chemical_melting_point          579
_chemical_name_common            1H-imidazole
_chemical_name_systematic
;
1,2-Diphenyl-1<i>H</i>-imidazo[4,5-<i>f</i>][1,10]phenanthroline
;
_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                100.219(6)
_cell_angle_beta                 110.310(7)
_cell_angle_gamma                102.475(6)
_cell_formula_units_Z            2
_cell_length_a                   8.8693(7)
_cell_length_b                   10.0637(6)
_cell_length_c                   11.8960(9)
_cell_measurement_reflns_used    3954
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      70.5607
_cell_measurement_theta_min      4.6777
_cell_volume                     934.63(14)
_computing_cell_refinement       'CrysAlisPRO (Oxford Diffraction, 2010)'
_computing_data_collection       'CrysAlisPRO (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlisRED (Oxford Diffraction, 2010)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      170(2)
_diffrn_detector_area_resol_mean 16.1500
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Eos Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0139
_diffrn_reflns_av_sigmaI/netI    0.0193
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5832
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         70.70
_diffrn_reflns_theta_min         4.68
_exptl_absorpt_coefficient_mu    0.631
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96501
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisRED; Oxford Diffraction, 2010)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             388
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.175
_refine_diff_density_min         -0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3522
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0417
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_max_lt       0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0649P)^2^+0.1268P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1120
_refine_ls_wR_factor_ref         0.1169
_reflns_number_gt                3121
_reflns_number_total             3522
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg5009.cif
_cod_data_source_block           I
_cod_database_code               2229687
_cod_database_fobs_code          2229687