Heterobimetallic Complexes of Cobalt(IV) Porphyrin-Corrole Dyads. Synthesis, Physicochemical Properties, and X-ray Structural Characterization
Roger Guilard; Fabien Burdet; Jean-Michel Barbe; Claude P. Gros; Enrique Espinosa; Jianguo Shao; Zhongping Ou; Riqiang Zhan; Karl M. Kadish; Inorganic Chemistry 44 (2005) 3972–3983; doi:10.1021/ic0501622

data_4308923
_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
;
Heterobimetallic Complexes of Cobalt(IV) Porphyrin-Corrole Dyads.
Synthesis, Physicochemical Properties, and X-ray Structural Characterization
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3972
_journal_page_last               3983
_journal_paper_doi               10.1021/ic0501622
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety
'C89 H71 Cl2 Co Fe N8,0.5(C7 H16),0.5(C H2 Cl2),2(H2 O)'
_chemical_formula_sum            'C93 H84 Cl3 Co Fe N8 O2'
_chemical_formula_weight         1566.81
_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                93.7800(10)
_cell_angle_beta                 111.1430(10)
_cell_angle_gamma                97.4630(10)
_cell_formula_units_Z            2
_cell_length_a                   13.8463(3)
_cell_length_b                   16.8164(5)
_cell_length_c                   17.9072(6)
_cell_measurement_reflns_used    25659
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      25.44
_cell_measurement_theta_min      2.70
_cell_volume                     3827.19(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_sigmaI/netI    0.0700
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            25659
_diffrn_reflns_theta_full        25.44
_diffrn_reflns_theta_max         25.44
_diffrn_reflns_theta_min         2.70
_exptl_absorpt_coefficient_mu    0.568
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'Dark brown'
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1636
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.862
_refine_diff_density_min         -1.235
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1049
_refine_ls_number_reflns         13889
_refine_ls_number_restraints     67
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.1182
_refine_ls_R_factor_gt           0.0812
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1114P)^2^+9.7247P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2062
_refine_ls_wR_factor_ref         0.2273
_reflns_number_gt                9677
_reflns_number_total             13889
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0501622si20050130_090453.cif
_cod_data_source_block           fab115
_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_database_code               4308923