{5,10,15,20-Tetrakis[4-(octyloxy)phenyl]porphyrinato}copper(II)
Yang, De-Liang; Zhao, Hong-Bin; Liao, Jun-Xu; Chen, Liang; Wang, Bang-Ying; Acta Crystallographica Section E 67 (2011) m1673–; doi:10.1107/S1600536811043698

data_2232860
_publ_section_title
;
 {5,10,15,20-Tetrakis[4-(octyloxy)phenyl]porphyrinato}copper(II)
;
_journal_coeditor_code           LX2202
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1673
_journal_paper_doi               10.1107/S1600536811043698
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cu (C76 H92 N4 O4)]'
_chemical_formula_moiety         'C76 H92 Cu N4 O4'
_chemical_formula_sum            'C76 H92 Cu N4 O4'
_chemical_formula_weight         1189.08
_chemical_name_systematic
;
{5,10,15,20-Tetrakis[4-(octyloxy)phenyl]porphyrinato}copper(II)
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.024(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.0521(16)
_cell_length_b                   19.2628(18)
_cell_length_c                   10.4767(10)
_cell_measurement_reflns_used    3031
_cell_measurement_temperature    185(2)
_cell_measurement_theta_max      23.51
_cell_measurement_theta_min      2.47
_cell_volume                     3239.5(5)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      185(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       'phi and omega 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  0.0638
_diffrn_reflns_av_sigmaI/netI    0.0747
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            17425
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    0.390
_exptl_absorpt_correction_T_max  0.9695
_exptl_absorpt_correction_T_min  0.9191
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1274
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.518
_refine_diff_density_min         -0.431
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         5732
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0968
_refine_ls_R_factor_gt           0.0496
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0573P)^2^+0.5451P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1060
_refine_ls_wR_factor_ref         0.1244
_reflns_number_gt                3710
_reflns_number_total             5732
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            lx2202.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2232860
_cod_database_fobs_code          2232860