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_4348610
_publ_section_title
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 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(C62 H16 Ag2 F20 N8), 2.5(C7 H16), 2(C4 H8 O)'
_chemical_formula_sum            'C149.5 H88 Ag4 F40 N16 O2'
_chemical_formula_weight         3331.83
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 95.135(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.351(2)
_cell_length_b                   31.898(3)
_cell_length_c                   41.764(5)
_cell_measurement_reflns_used    7001
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      68.2
_cell_measurement_theta_min      25.2
_cell_volume                     28329(5)
_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 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0878
_diffrn_reflns_av_unetI/netI     0.0672
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            92867
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        65.997
_diffrn_reflns_theta_max         65.997
_diffrn_reflns_theta_min         6.563
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    5.354
_exptl_absorpt_correction_T_max  0.898
_exptl_absorpt_correction_T_min  0.879
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_description       prism
_exptl_crystal_F_000             13288
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_refine_diff_density_max         2.337
_refine_diff_density_min         -1.289
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2406
_refine_ls_number_reflns         24450
_refine_ls_number_restraints     1663
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.1256
_refine_ls_R_factor_gt           0.0774
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1130P)^2^+163.5012P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2024
_refine_ls_wR_factor_ref         0.2431
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14971
_reflns_number_total             24450
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            revised-5Ag.cif
_cod_data_source_block           151203ta
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C149.50 H88 Ag4 F40 N16 O2'
_cod_database_code               4348610
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.856
_shelx_estimated_absorpt_t_max   0.900
_shelx_res_checksum              52212
_shelx_hkl_checksum              25559