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_4348613
_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         '0.5(C72 H26 F20 Ga2 N10), 0.5(C7 H16)'
_chemical_formula_sum            'C39.5 H21 F10 Ga N5'
_chemical_formula_weight         825.33
_space_group_crystal_system      tetragonal
_space_group_IT_number           80
_space_group_name_Hall           'I 4bw'
_space_group_name_H-M_alt        'I 41'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.057(4)
_cell_length_b                   18.057(4)
_cell_length_c                   22.425(6)
_cell_measurement_reflns_used    2634
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      68.2
_cell_measurement_theta_min      25.3
_cell_volume                     7312(3)
_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  0.0537
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            46197
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        65.996
_diffrn_reflns_theta_max         65.996
_diffrn_reflns_theta_min         7.621
_exptl_absorpt_coefficient_mu    1.816
_exptl_absorpt_correction_T_max  0.964
_exptl_absorpt_correction_T_min  0.937
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_description       prism
_exptl_crystal_F_000             3312
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.698
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.080
_refine_ls_abs_structure_details
;
 Flack x determined using 2154 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.017(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         6350
_refine_ls_number_restraints     95
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0480
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0900P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1212
_refine_ls_wR_factor_ref         0.1289
_reflns_Friedel_coverage         0.944
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                5154
_reflns_number_total             6350
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            revised-10Ga.cif
_cod_data_source_block           150515t2
_cod_original_cell_volume        7312(4)
_cod_original_formula_sum        'C39.50 H21 F10 Ga N5'
_cod_database_code               4348613
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.931
_shelx_estimated_absorpt_t_max   0.965
_shelx_res_checksum              14344
_shelx_hkl_checksum              74460