29<i>H</i>,31<i>H</i>-Tetrabenzo[<i>b</i>,<i>g</i>,<i>l</i>,<i>q</i>]porphin
Aramaki, Shinji; Mizuguchi, Jin; Acta Crystallographica Section E 59 (2003) o1556–o1558; doi:10.1107/S1600536803020750

data_2202816
_publ_section_title
;
 29<i>H</i>,31<i>H</i>-Tetrabenzo[<i>b</i>,<i>g</i>,<i>l</i>,<i>q</i>]porphin
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1556
_journal_page_last               o1558
_journal_paper_doi               10.1107/S1600536803020750
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C36 H22 N4'
_chemical_formula_moiety         'C36 H22 N4'
_chemical_formula_sum            'C36 H22 N4'
_chemical_formula_weight         510.60
_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'
_cell_angle_alpha                90
_cell_angle_beta                 101.445(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.4050(10)
_cell_length_b                   6.5910(7)
_cell_length_c                   14.9270(10)
_cell_measurement_reflns_used    4837
_cell_measurement_temperature    93.2
_cell_measurement_theta_max      68.2
_cell_measurement_theta_min      3.6
_cell_volume                     1196.18(18)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 2001)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SHELX-86 (Sheldrick, 1985)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9242
_diffrn_measured_fraction_theta_max 0.9242
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID Imaging Plate'
_diffrn_measurement_method       '48 frames, \d--\w = 15\%'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.111
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10724
_diffrn_reflns_theta_full        68.23
_diffrn_reflns_theta_max         68.23
_exptl_absorpt_coefficient_mu    0.660
_exptl_absorpt_correction_T_max  0.968
_exptl_absorpt_correction_T_min  0.817
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             532.0
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.07
_refine_diff_density_min         -0.11
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.334
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     184
_refine_ls_number_reflns         2013
_refine_ls_R_factor_gt           0.0329
_refine_ls_shift/su_max          0.0011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0663
_reflns_number_gt                419
_reflns_number_total             2013
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            ob6299.cif
_cod_data_source_block           I
_cod_original_cell_volume        1196.2(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2202816
_cod_database_fobs_code          2202816