Alkyl and Aryl Substituted Corroles. 1. Synthesis and Characterization of Free Base and Cobalt Containing Derivatives. X-ray Structure of (Me4Ph5Cor)Co(py)2
Roger Guilard; Claude P. Gros; Frédéric Bolze; François Jérôme; Zhongping Ou; Jianguo Shao; Jean Fischer; Raymond Weiss; Karl M. Kadish; Inorganic Chemistry 40 (2001) 4845–4855; doi:10.1021/ic010177+

data_4327587
_publ_section_title
;
 Alkyl and Aryl Substituted Corroles. 1. Synthesis and Characterization of
 Free Base and Cobalt Containing Derivatives. X-ray Structure of
 (Me4Ph5Cor)Co(py)2
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4845
_journal_page_last               4855
_journal_paper_doi               10.1021/ic010177+
_journal_volume                  40
_journal_year                    2001
_chemical_formula_moiety         'C129 H106 Cl6 Co2 N12 O'
_chemical_formula_sum            'C129 H106 Cl6 Co2 N12 O'
_chemical_formula_weight         2170.95
_chemical_name_systematic        ' ?'
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   19.5690(4)
_cell_length_b                   17.1070(6)
_cell_length_c                   15.9160(6)
_cell_measurement_temperature    173
_cell_volume                     5328.1(3)
_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
;
102 frames,237 sec/frame, delta phi = 1.8 deg. Each frame measured 2 times.
Detector to crystal distance 29 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  0.074
_diffrn_reflns_av_sigmaI/netI    0.333
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            35460
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         2.5
_diffrn_source                   xray_tube
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.522
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.35
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             2256
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.971
_refine_diff_density_min         -0.145
_refine_ls_abs_structure_details 'Flack H D  (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.10(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.920
_refine_ls_goodness_of_fit_ref   1.488
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     693
_refine_ls_number_reflns         4791
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.111
_refine_ls_R_factor_gt           0.069
_refine_ls_shift/esd_mean        0.000
_refine_ls_shift/su_max          0.003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fo^2^/(\s^2^(Fo^2^)+0.0004 Fo^4^)+1.0'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.110
_refine_ls_wR_factor_ref         0.083
_reflns_number_gt                4791
_reflns_number_total             7733
_reflns_threshold_expression     >3.0\s(I)
_cod_data_source_file            ic0101772B.cif
_cod_data_source_block           st309
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4Fo^2^/(\s^2^(Fo^2^)+0.0004
Fo^4^)+1.0' 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^)+0.0004 Fo^4^)+1.0'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        5328.2(5)
_cod_original_sg_symbol_Hall     ' P 2c -2n'
_cod_database_code               4327587