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_4312018
_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         'C112 H84 Cu2 N8,C7 H8,1.5(H2 O)'
_chemical_formula_sum            'C119 H95 Cu2 N8 O1.5'
_chemical_formula_weight         1788.22
_chemical_name_systematic        ' ?'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 95.183(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.0870(4)
_cell_length_b                   35.109(2)
_cell_length_c                   19.1390(8)
_cell_measurement_reflns_used    46974
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.14
_cell_measurement_theta_min      2.5
_cell_volume                     10765.5(8)
_computing_molecular_graphics    ORTEP-3_for_Windows_(Farrugia,_1997)
_computing_publication_material  CIFGEN_IN_OpenMoleN_(_1997)
_computing_structure_refinement  LSFM_OpenMoleN_(_1997)
_computing_structure_solution    Direct_methods_(SIR,_Burla_et_al.,_1989)
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_details
;
180 frames,140 sec/frame, delta phi = 1.0 deg. Each frame measured 2 times.
Detector to crystal distance 41 mm.
;
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       '\f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.087
_diffrn_reflns_av_sigmaI/netI    0.333
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            46974
_diffrn_reflns_theta_max         24.14
_diffrn_reflns_theta_min         2.5
_diffrn_source                   xray_tube
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.446
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.10
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             3740
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.155
_refine_diff_density_min         -0.248
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.124
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     1178
_refine_ls_number_reflns         8804
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.134
_refine_ls_R_factor_gt           0.094
_refine_ls_shift/esd_mean        0.002
_refine_ls_shift/su_max          0.050
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     '4Fo^2^/(\s^2^(Fo^2^)+0.0016 Fo^4^)+4.0'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.158
_refine_ls_wR_factor_ref         0.134
_reflns_number_gt                8804
_reflns_number_total             12733
_reflns_threshold_expression     >3.0\s(I)
_cod_data_source_file            ic049651csi20040316_091455_1.cif
_cod_data_source_block           st371
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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        10765(1)
_cod_database_code               4312018