Substituents drive ligand rearrangements, giving dinuclear rather than mononuclear complexes, and tune Co<sup>II/III</sup> redox potential.
Karabulut, Fabrice N. H.; Feltham, Humphrey L. C.; Brooker, Sally; Dalton transactions (Cambridge, England : 2003) 47 (2018) 11749–11759; doi:10.1039/c8dt01502c

data_7702195
_publ_section_title
;
 Substituents drive ligand rearrangements, giving dinuclear rather than
 mononuclear complexes, and tune Co<sup>II/III</sup> redox potential.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11749
_journal_page_last               11759
_journal_paper_doi               10.1039/c8dt01502c
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C32 H32 B4 Br4 Co2 F12 N8 O4'
_chemical_formula_weight         1301.39
_chemical_name_common
'Dinuclear cobalt(II) complex of rearranged ligand'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2yc'
_space_group_name_H-M_alt        'I 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-04-16 deposited with the CCDC.
2018-05-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.213(2)
_cell_angle_gamma                90
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_cell_length_a                   15.3342(3)
_cell_length_b                   17.0365(3)
_cell_length_c                   20.3884(4)
_cell_measurement_reflns_used    22119
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.699
_cell_measurement_theta_min      4.017
_cell_volume                     4965.39(18)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Agilent Supernova'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0820
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            46389
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.680
_diffrn_reflns_theta_max         74.952
_diffrn_reflns_theta_min         3.484
_exptl_absorpt_coefficient_mu    9.799
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.19241
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.741
_exptl_crystal_description       needle
_exptl_crystal_F_000             2536
_exptl_crystal_preparation       'ligand rearrangment involving BF4 and MeOH'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: MeOH solution by vapour diffusion of diethylether'
_exptl_crystal_size_max          0.567
_exptl_crystal_size_mid          0.215
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.702
_refine_diff_density_min         -1.297
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         5076
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0728
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0757P)^2^+77.5906P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1927
_refine_ls_wR_factor_ref         0.1933
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4943
_reflns_number_total             5076
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt01502c2.cif
_cod_data_source_block           FHN304
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_space_group_crystal_system' value 'Monoclinic' was
changed to 'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        4965.40(18)
_cod_original_sg_symbol_H-M      'I 2/c'
_cod_database_code               7702195
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              14973
_shelx_fab_checksum              30932