Dinaphtho[2,3-<i>a</i>,2',3'-<i>h</i>]phenazine
Kitamura, Chitoshi; Sakamoto, Chika; Kawatsuki, Nobuhiro; Yoneda, Akio; Acta Crystallographica Section E 63 (2007) o3952–o3952; doi:10.1107/S1600536807041992

data_2215558
_publ_section_title
;
 Dinaphtho[2,3-<i>a</i>,2',3'-<i>h</i>]phenazine
;
_journal_coeditor_code           IM2032
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3952
_journal_page_last               o3952
_journal_paper_doi               10.1107/S1600536807041992
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C28 H16 N2'
_chemical_formula_moiety         'C28 H16 N2'
_chemical_formula_sum            'C28 H16 N2'
_chemical_formula_weight         380.43
_chemical_name_common            anthrazine
_chemical_name_systematic
;
Dinaphtho[2,3-<i>a</i>,2',3'-<i>h</i>]phenazine
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_cell_angle_alpha                90
_cell_angle_beta                 95.127(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.515(3)
_cell_length_b                   10.325(6)
_cell_length_c                   19.280(10)
_cell_measurement_reflns_used    1843
_cell_measurement_temperature    223
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.1829
_cell_volume                     895.2(9)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2001)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2001)'
_computing_data_reduction        'WinGX (Farrugia, 1999)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>,  2005)'
_diffrn_ambient_temperature      223
_diffrn_detector_area_resol_mean 14.6199
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating-anode X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            6727
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         4.25
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  0.9977
_exptl_absorpt_correction_T_min  0.9941
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(NUMABS; Higashi, 1999)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             396
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.261
_refine_diff_density_min         -0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.226
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         2015
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.226
_refine_ls_R_factor_gt           0.0718
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(FO^2^)+(0.0645P)^2^+0.2734P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1615
_reflns_number_gt                1606
_reflns_number_total             2015
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            im2032.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2215558
_cod_database_fobs_code          2215558