[29<i>H</i>,31<i>H</i>-Tetrabenzo[<i>b</i>,<i>g</i>,<i>l</i>,<i>q</i>]porphinato(2‒)-κ^4^<i>N</i>^21^,<i>N</i>^22^,<i>N</i>^23^,<i>N</i>^24^]copper(II)
Aramaki, Shinji; Sakai, Yoshimasa; Yanagisawa, Hiroyuki; Mizuguchi, Jin; Acta Crystallographica Section E 62 (2006) m2616–m2617; doi:10.1107/S1600536806036713

data_2210747
_publ_section_title
'[29<i>H</i>,31<i>H</i>-Tetrabenzo[<i>b</i>,<i>g</i>,<i>l</i>,<i>q</i>]porphinato(2--)-\k^4^<i>N</i>^21^,<i>N</i>^22^,<i>N</i>^23^,<i>N</i>^24^]copper(II)'
_journal_coeditor_code           OB2067
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2616
_journal_page_last               m2617
_journal_paper_doi               10.1107/S1600536806036713
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cu (C36 H20 N4)]'
_chemical_formula_moiety         'C36 H20 Cu N4'
_chemical_formula_sum            'C36 H20 Cu N4'
_chemical_formula_weight         572.11
_chemical_name_systematic
;
[29H,31H-Tetrabenzo[b,g,l,q]porphinato(2-)-
\k^4^N^21^,N^22^,N^23^,N^24^]copper(II)
;
_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                90.0000
_cell_angle_beta                 101.537(12)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   12.339(2)
_cell_length_b                   6.5940(12)
_cell_length_c                   14.908(3)
_cell_measurement_reflns_used    7284
_cell_measurement_temperature    93
_cell_measurement_theta_max      68.2
_cell_measurement_theta_min      3.0
_cell_volume                     1188.5(4)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2005)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  CrystalStructure
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2002 (Burla <i>et al.</i>,  2003)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID-F imaging-plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.206
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11140
_diffrn_reflns_theta_full        68.27
_diffrn_reflns_theta_max         68.27
_exptl_absorpt_coefficient_mu    1.584
_exptl_absorpt_correction_T_max  0.969
_exptl_absorpt_correction_T_min  0.860
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             586.00
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.43
_refine_diff_density_min         -0.55
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     188
_refine_ls_number_reflns         2161
_refine_ls_R_factor_gt           0.0992
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1369P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2659
_reflns_number_gt                1347
_reflns_number_total             2161
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            ob2067.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2210747
_cod_database_fobs_code          2210747