Metal Complexes of meso-meso Linked Corrole Dimers.
Ooi, Shota; Tanaka, Takayuki; Osuka, Atsuhiro; Inorganic chemistry 55 (2016) 8920–8927; doi:10.1021/acs.inorgchem.6b01422

data_4348611
_publ_section_title
;
 Metal Complexes of meso-meso Linked Corrole Dimers.
;
_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8920
_journal_page_last               8927
_journal_paper_doi               10.1021/acs.inorgchem.6b01422
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety
'2.5(C82 H36 Co2 F20 N12), 3(C5 H12), C5, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C225.5 H127 Cl Co5 F50 N30'
_chemical_formula_weight         4536.67
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 97.83(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.891(4)
_cell_length_b                   56.715(18)
_cell_length_c                   28.901(7)
_cell_measurement_reflns_used    4743
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      67.5
_cell_measurement_theta_min      25.2
_cell_volume                     40419(18)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       \w
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.1320
_diffrn_reflns_av_unetI/netI     0.0982
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       66
_diffrn_reflns_limit_k_min       -61
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            252381
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        64.998
_diffrn_reflns_theta_max         64.998
_diffrn_reflns_theta_min         6.589
_exptl_absorpt_coefficient_mu    4.229
_exptl_absorpt_correction_T_max  0.919
_exptl_absorpt_correction_T_min  0.903
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_description       prism
_exptl_crystal_F_000             18384
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.863
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3247
_refine_ls_number_reflns         34258
_refine_ls_number_restraints     1796
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.1945
_refine_ls_R_factor_gt           0.0851
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0950P)^2^+312.9137P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1971
_refine_ls_wR_factor_ref         0.2988
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16599
_reflns_number_total             34258
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            revised-10Co.cif
_cod_data_source_block           150701o2
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_original_formula_sum        'C225.50 H127 Cl Co5 F50 N30'
_cod_database_code               4348611
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              29280
_shelx_hkl_checksum              7876