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_7049489
_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_formula_moiety         'C51 H14 Co F27 N6, C H2 Cl2'
_chemical_formula_sum            'C52 H16 Cl2 Co F27 N6'
_chemical_formula_weight         1367.54
_chemical_name_common            'Gross100 (Sudhakar)'
_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'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 91.249(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.157(3)
_cell_length_b                   22.569(11)
_cell_length_c                   25.638(5)
_cell_measurement_reflns_used    8084
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      24.357
_cell_measurement_theta_min      1.491
_cell_volume                     9925(5)
_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  0.0790
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            8084
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        24.357
_diffrn_reflns_theta_max         24.357
_diffrn_reflns_theta_min         1.491
_exptl_absorpt_coefficient_mu    0.603
_exptl_absorpt_correction_T_max  0.895
_exptl_absorpt_correction_T_min  0.849
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'  
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.830
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5392
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.929
_refine_diff_density_min         -0.755
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     793
_refine_ls_number_reflns         8084
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.143
_refine_ls_R_factor_all          0.0994
_refine_ls_R_factor_gt           0.0858
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0731P)^2^+82.2599P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1902
_refine_ls_wR_factor_ref         0.1968
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6972
_reflns_number_total             8084
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt00675c2.cif
_cod_data_source_block           Gross100
_cod_depositor_comments
'Adding full bibliography for 7049489--7049491.cif.'
_cod_original_cell_volume        9925(6)
_cod_database_code               7049489
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.869
_shelx_estimated_absorpt_t_max   0.915
_shelx_res_checksum              13016