Alkyl- and Aryl-Substituted Corroles. 5. Synthesis, Physicochemical Properties, and X-ray Structural Characterization of Copper Biscorroles and Porphyrin-Corrole Dyads
Roger Guilard; Claude P. Gros; Jean-Michel Barbe; Enrique Espinosa; François Jérôme; Alain Tabard; Jean-Marc Latour; Jianguo Shao; Zhongping Ou; Karl M. Kadish; Inorganic Chemistry 43 (2004) 7441–7455; doi:10.1021/ic049651c

data_4312020
_publ_contact_author
;
 Pr. Roger Guilard,
 LIMSAG, CNRS UMR 5633, 
 Universite de Bourgogne, Faculte des Sciences, 
 6 boulevard Gabriel, 21100 Dijon, 
 France 
;
_publ_contact_author_email       Roger.Guilard@u-bourgogne.fr
_publ_contact_author_fax         '+33 3 80 39 61 17'
_publ_contact_author_phone       '+33 3 80 39 61 11'
_publ_section_title
;
 Alkyl- and Aryl-Substituted Corroles. 5. Synthesis, Physicochemical
 Properties, and X-ray Structural Characterization of Copper Biscorroles
 and Porphyrin-Corrole Dyads
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7441
_journal_page_last               7455
_journal_paper_doi               10.1021/ic049651c
_journal_volume                  43
_journal_year                    2004
_chemical_formula_moiety         'C89 H71 Cu2 N8,(C1 H1 Cl3)'
_chemical_formula_sum            'C90 H72 Cl3 Cu2 N8'
_chemical_formula_weight         1498.99
_chemical_name_systematic
;
 ?
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.8700(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.7071(3)
_cell_length_b                   10.6719(2)
_cell_length_c                   40.8555(8)
_cell_measurement_reflns_used    28418
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.37
_cell_measurement_theta_min      2.14
_cell_volume                     7153.7(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.715
_diffrn_measured_fraction_theta_max 0.715
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_av_sigmaI/netI    0.0645
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            28418
_diffrn_reflns_theta_full        27.37
_diffrn_reflns_theta_max         27.37
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    0.762
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3108
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.784
_refine_diff_density_min         -0.710
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     944
_refine_ls_number_reflns         11613
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.1083
_refine_ls_R_factor_gt           0.0668
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0476P)^2^+26.7513P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1350
_refine_ls_wR_factor_ref         0.1573
_reflns_number_gt                8401
_reflns_number_total             11613
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049651csi20040316_091455_3.cif
_cod_data_source_block           fj400
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4312020