<i>N</i>,<i>N</i>-Diphenyl-4-(1<i>H</i>-pyrrolo[1,2-<i>f</i>][1,10]phenanthrolin-2-yl)aniline ethanol monosolvate
Luo, Jun-Shan; Zhang, Yan-Yan; Liu, Zhao-Di; Tian, Yu-Peng; Acta Crystallographica Section E 69 (2013) o675–o676; doi:10.1107/S1600536813008477

data_2238029
_publ_section_title
;
 <i>N</i>,<i>N</i>-Diphenyl-4-(1<i>H</i>-pyrrolo[1,2-<i>f</i>][1,10]phenanthrolin-2-yl)aniline
 ethanol monosolvate
;
_journal_coeditor_code           SU2573
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o675
_journal_page_last               o676
_journal_paper_doi               10.1107/S1600536813008477
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C32 H21 N4, C2 H6 O'
_chemical_formula_moiety         'C32 H21 N4, C2 H6 O'
_chemical_formula_sum            'C34 H27 N4 O'
_chemical_formula_weight         507.60
_chemical_name_common
'<i>N</i>,<i>N</i>-Diphenyl-4-{3,11,14-triazatetracyclo[11.4.0.0^2,6^.0^7,12^]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-4-yl}aniline '
_chemical_name_systematic
'<i>N</i>,<i>N</i>-Diphenyl-4-(1<i>H</i>-pyrrolo[1,2-<i>f</i>][1,10]phenanthrolin-2-yl)aniline ethanol monosolvate'
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.317(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.716(4)
_cell_length_b                   10.690(4)
_cell_length_c                   27.017(10)
_cell_measurement_reflns_used    6506
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.43
_cell_volume                     2803.8(19)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0240
_diffrn_reflns_av_sigmaI/netI    0.0217
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            20210
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  0.9926
_exptl_absorpt_correction_T_min  0.9854
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1068
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.509
_refine_diff_density_min         -0.497
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         5216
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0837
_refine_ls_R_factor_gt           0.0646
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1148P)^2^+1.3126P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1860
_refine_ls_wR_factor_ref         0.2099
_reflns_number_gt                3870
_reflns_number_total             5216
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            su2573.cif
_cod_data_source_block           I
_cod_original_cell_volume        2803.8(18)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2238029
_cod_database_fobs_code          2238029