Thermal Splitting of Bis-Cu(II) Octaphyrin(1.1.1.1.1.1.1.1) into Two Cu(II) Porphyrins
Yasuo Tanaka; Wataru Hoshino; Soji Shimizu; Katsuyuki Youfu; Naoki Aratani; Norihiko Maruyama; Shizuo Fujita; Atsuhiro Osuka; Journal of the American Chemical Society 126 (2004) 3046–3047; doi:10.1021/ja031935t

data_4112301
_publ_section_title
;
 Thermal Splitting of Bis-Cu(II) Octaphyrin(1.1.1.1.1.1.1.1) into Two
 Cu(II) Porphyrins
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3046
_journal_page_last               3047
_journal_paper_doi               10.1021/ja031935t
_journal_volume                  126
_journal_year                    2004
_chemical_formula_moiety         'C90 H16 Cu2 F40 N8 O4 '
_chemical_formula_sum            'C90 H16 Cu2 F40 N8 O4'
_chemical_formula_weight         2160.20
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      60
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_audit_creation_date             2003-10-09
_audit_creation_method           'by CrystalStructure v3.5.1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.140(3)
_cell_length_b                   15.364(2)
_cell_length_c                   24.814(3)
_cell_measurement_temperature    296.1
_cell_volume                     8821.9(19)
_computing_cell_refinement       Unknown
_computing_data_collection       Unknown
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure Ver. 3.5.1'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR97
_diffrn_measured_fraction_theta_full 0.9620
_diffrn_measured_fraction_theta_max 0.9620
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.065
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            108752
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_exptl_absorpt_coefficient_mu    0.623
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_description       prism
_exptl_crystal_F_000             4248.00
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.12
_refine_diff_density_min         -0.92
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     662
_refine_ls_number_reflns         6433
_refine_ls_R_factor_gt           0.0770
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
    Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
    3.4959    4.8289    1.4896
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0960
_reflns_number_gt                6433
_reflns_number_total             11426
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja031935tsi20031224_023620.cif
_cod_data_source_block           '_Octa-2Cu'
_cod_original_cell_volume        8822.4(17)
_cod_original_sg_symbol_Hall     'P 21/B 2/C 21/N '
_cod_original_formula_sum        'C90 H16 Cu2 F40 N8 O4 '
_cod_database_code               4112301