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_4312019
_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         'C110 H82 Cu2 N8,3(D C Cl3)'
_chemical_formula_sum            'C113 H82 Cl9 Cu2 D3 N8'
_chemical_formula_weight         2001.02
_chemical_name_systematic
;
 ?
;
_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           SHELXL-97
_cell_angle_alpha                74.7920(14)
_cell_angle_beta                 81.6810(12)
_cell_angle_gamma                72.5040(15)
_cell_formula_units_Z            2
_cell_length_a                   10.2550(2)
_cell_length_b                   16.3890(3)
_cell_length_c                   29.7910(8)
_cell_measurement_reflns_used    28293
_cell_measurement_temperature    112(2)
_cell_measurement_theta_max      28.85
_cell_measurement_theta_min      1.71
_cell_volume                     4596.29(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      112(2)
_diffrn_measured_fraction_theta_full 0.839
_diffrn_measured_fraction_theta_max 0.839
_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  0.0850
_diffrn_reflns_av_sigmaI/netI    0.0959
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            28293
_diffrn_reflns_theta_full        28.85
_diffrn_reflns_theta_max         28.85
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    0.782
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prismatic
_exptl_crystal_F_000             2060
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.246
_refine_diff_density_min         -1.901
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1236
_refine_ls_number_reflns         20205
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1604
_refine_ls_R_factor_gt           0.1011
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1196P)^2^+35.6100P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2368
_refine_ls_wR_factor_ref         0.2857
_reflns_number_gt                13203
_reflns_number_total             20205
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049651csi20040316_091455_2.cif
_cod_data_source_block           fj349
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'None' changed to
'none' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        4596.29(17)
_cod_database_code               4312019