(12,17-Diethoxycarbonyl-11,18-dimethyl-2,3:6,7-dibutanocorrphycenato)copper(II)‒12,17-diethoxycarbonyl-11,18-dimethyl-2:3,6:7-dibutanocorrphycene (3/97)
Ohgo, Yoshiki; Yokoyama, Yuki; Hashizume, Daisuke; Neya, Saburo; Nakamura, Mikio; Acta Crystallographica Section E 68 (2012) m23–m24; doi:10.1107/S1600536811052214

data_2233211
_publ_section_title
;
 (12,17-Diethoxycarbonyl-11,18-dimethyl-2,3:6,7-dibutanocorrphycenato)copper(II)--12,17-diethoxycarbonyl-11,18-dimethyl-2:3,6:7-dibutanocorrphycene
 (3/97)
;
_journal_coeditor_code           IS5019
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m23
_journal_page_last               m24
_journal_paper_doi               10.1107/S1600536811052214
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac
'[Cu (C36 H36 N4 O4)]0.034, 0.966C36 H38 N4 O4'
_chemical_formula_moiety
'C1.224 H1.224 Cu0.034 N0.136 O0.136, 0.966(C36 H38 N4 O4)'
_chemical_formula_sum            'C36 H37.93 Cu0.03 N4 O4'
_chemical_formula_weight         592.80
_chemical_name_common            Corrphycene
_chemical_name_systematic
;
(12,17-Diethoxycarbonyl-11,18-dimethyl-2,3:6,7-
dibutanocorrphycenato)copper(II)--12,17-diethoxycarbonyl-11,18-dimethyl-
2:3,6:7-dibutanocorrphycene (3/97)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                108.496(2)
_cell_angle_beta                 90.708(2)
_cell_angle_gamma                98.142(2)
_cell_formula_units_Z            2
_cell_length_a                   8.8759(5)
_cell_length_b                   13.2493(8)
_cell_length_c                   13.2891(7)
_cell_measurement_reflns_used    9696
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.04
_cell_volume                     1464.39(14)
_computing_cell_refinement       'HKL2000 (Otwinowski & Minor, 1997)'
_computing_data_collection
;
CrystalClear (Rigaku/MSC, 2005)
;
_computing_data_reduction        'HKL2000 (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR-2004 (Burla <i>et al.</i>, 2005)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku RAPID'
_diffrn_measurement_method       \w-scan
_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  0.0436
_diffrn_reflns_av_sigmaI/netI    0.0674
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14734
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    0.109
_exptl_absorpt_correction_T_max  0.923
_exptl_absorpt_correction_T_min  0.788
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(ABSCOR; Higashi, 1995)
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             630.8
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.690
_refine_diff_density_min         -0.581
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         6677
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.149
_refine_ls_R_factor_all          0.1389
_refine_ls_R_factor_gt           0.0722
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1301P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1986
_refine_ls_wR_factor_ref         0.2459
_reflns_number_gt                3707
_reflns_number_total             6677
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            is5019.cif
_cod_data_source_block           I
_cod_original_cell_volume        1464.40(10)
_cod_database_code               2233211
_cod_database_fobs_code          2233211