Alkyl and Aryl Substituted Corroles. 2. Synthesis and Characterization of Linked "Face-to-Face" Biscorroles. X-ray Structure of (BCA)Co2(py)3, Where BCA Represents a Biscorrole with an Anthracenyl Bridge
Roger Guilard; François Jérôme; Jean-Michel Barbe; Claude P. Gros; Zhongping Ou; Jianguo Shao; Jean Fischer; Raymond Weiss; Karl M. Kadish; Inorganic Chemistry 40 (2001) 4856–4865; doi:10.1021/ic0101782

data_4320245
_publ_section_title
;
 Alkyl and Aryl Substituted Corroles. 2. Synthesis and Characterization of
 Linked "Face-to-Face" Biscorroles. X-ray Structure of (BCA)Co2(py)3,
 Where BCA Represents a Biscorrole with an Anthracenyl Bridge
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4856
_journal_page_last               4865
_journal_paper_doi               10.1021/ic0101782
_journal_volume                  40
_journal_year                    2001
_chemical_formula_moiety         'C129 H101 Cl6 Co2 N11'
_chemical_formula_sum            'C129 H101 Cl6 Co2 N11'
_chemical_formula_weight         2135.90
_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'
_audit_creation_date             7-10-98
_cell_angle_alpha                94.186(9)
_cell_angle_beta                 102.273(9)
_cell_angle_gamma                94.205(9)
_cell_formula_units_Z            2
_cell_length_a                   13.2555(5)
_cell_length_b                   18.6406(8)
_cell_length_c                   22.2140(9)
_cell_measurement_reflns_used    9293
_cell_measurement_temperature    173
_cell_measurement_theta_max      26.4
_cell_measurement_theta_min      1.4
_cell_volume                     5326.8(4)
_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
_diffrn_measurement_details
;
180 frames, 50 sec/frame, delta phi = 1.0 deg. Each frame measured 2 times.
Detector to crystal distance 30 mm.
;
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       '\p scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.036
_diffrn_reflns_av_sigmaI/netI    0.333
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            9293
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         2.5
_diffrn_source                   xray_tube
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.520
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.33
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             2216
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.007
_refine_diff_density_min         -0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.481
_refine_ls_goodness_of_fit_ref   1.173
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    3
_refine_ls_number_parameters     1321
_refine_ls_number_reflns         9075
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.124
_refine_ls_R_factor_gt           0.066
_refine_ls_shift/esd_mean        0.002
_refine_ls_shift/su_max          0.017
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fo^2^/(\s^2^(Fo^2^)+0.0009 Fo^4^)+3.0'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.105
_refine_ls_wR_factor_ref         0.084
_reflns_number_gt                9075
_reflns_number_total             19586
_reflns_threshold_expression     >3.0\s(I)
_cod_data_source_file            ic0101782.cif
_cod_data_source_block           st232
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4Fo^2^/(\s^2^(Fo^2^)+0.0009
Fo^4^)+3.0' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 4Fo^2^/(\s^2^(Fo^2^)+0.0009 Fo^4^)+3.0'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        5326(1)
_cod_database_code               4320245