Trifluoromethylation for affecting the structural, electronic and redox properties of cobalt corroles.
Sudhakar, Kolanu; Mahammed, Atif; Fridman, Natalia; Gross, Zeev; Dalton transactions (Cambridge, England : 2003) 48 (2019) 4798–4810; doi:10.1039/c9dt00675c

data_7049491
_publ_section_title
;
 Trifluoromethylation for affecting the structural, electronic and redox
 properties of cobalt corroles.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4798
_journal_page_last               4810
_journal_paper_doi               10.1039/c9dt00675c
_journal_volume                  48
_journal_year                    2019
_chemical_absolute_configuration unk
_chemical_formula_moiety
'2(C50 H15 Co F24 N6), 0.5(C6 H14), 0.5(C6 H6) '
_chemical_formula_sum            'C106 H40 Co2 F48 N12'
_chemical_formula_weight         2511.36
_chemical_name_common            'Gross102 (Sudhakar)'
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-02-27 deposited with the CCDC.    2019-03-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 125.6751(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   32.9730(5)
_cell_length_b                   17.0890(4)
_cell_length_c                   23.2410(5)
_cell_measurement_reflns_used    8148
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      23.526
_cell_measurement_theta_min      2.332
_cell_volume                     10638.2(4)
_computing_cell_refinement       'DENZO HKL2000 (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius, 2006)'
_computing_data_reduction        'DENZO HKL2000 (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Mercury 3.10.1'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 95
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'phi- and omega-scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0890
_diffrn_reflns_av_unetI/netI     0.0491
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            8148
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        23.526
_diffrn_reflns_theta_max         23.526
_diffrn_reflns_theta_min         2.322
_exptl_absorpt_coefficient_mu    0.450
_exptl_absorpt_correction_T_max  0.916
_exptl_absorpt_correction_T_min  0.868
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'  
;
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4984
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.752
_refine_diff_density_min         -0.612
_refine_diff_density_rms         0.077
_refine_ls_abs_structure_details
;
 Refined as a perfect inversion twin.
;
_refine_ls_abs_structure_Flack   0.0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.260
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     679
_refine_ls_number_reflns         8148
_refine_ls_number_restraints     539
_refine_ls_restrained_S_all      1.220
_refine_ls_R_factor_all          0.1047
_refine_ls_R_factor_gt           0.0984
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0646P)^2^+81.9195P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2111
_refine_ls_wR_factor_ref         0.2146
_reflns_Friedel_coverage         0.926
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                7609
_reflns_number_total             8148
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt00675c2.cif
_cod_data_source_block           Gross102
_cod_depositor_comments
'Adding full bibliography for 7049489--7049491.cif.'
_cod_original_cell_volume        10638.1(4)
_cod_database_code               7049491
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.888
_shelx_estimated_absorpt_t_max   0.936
_shelx_res_checksum              19974