New cobalt(ii) coordination designs and the influence of varying chelate characters, ligand charges and incorporated group I metal ions on enzyme-like oxidative coupling activity
Oloyede, Hammed Olawale; Woods, Joseph Anthony Orighomisan; Görls, Helmar; Plass, Winfried; Eseola, Abiodun Omokehinde; New Journal of Chemistry 44 (2020) 14849–14858; doi:10.1039/D0NJ02347G

data_7059835
_publ_section_title
;
 New cobalt(ii) coordination designs and the influence of varying chelate
 characters, ligand charges and incorporated group I metal ions on
 enzyme-like oxidative coupling activity
;
_journal_issue                   35
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              14849
_journal_page_last               14858
_journal_paper_doi               10.1039/D0NJ02347G
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C92 H124 Co2 N8 Na2 O14 S4 [+ solvent]'
_chemical_formula_sum            'C92 H124 Co2 N8 Na2 O14 S4'
_chemical_formula_weight         1858.06
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2020-02-25 deposited with the CCDC.	2020-07-29 downloaded from the CCDC.
;
_cell_angle_alpha                71.507(1)
_cell_angle_beta                 82.660(2)
_cell_angle_gamma                64.815(1)
_cell_formula_units_Z            1
_cell_length_a                   14.6152(4)
_cell_length_b                   14.7527(4)
_cell_length_c                   15.6217(5)
_cell_measurement_reflns_used    35063
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      27.480
_cell_measurement_theta_min      1.704
_cell_volume                     2890.56(15)
_computing_cell_refinement       DENZO
_computing_data_collection       COLLECT
_computing_data_reduction        DENZO
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_av_unetI/netI     0.0622
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.987
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_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            35063
_diffrn_reflns_point_group_measured_fraction_full 0.992
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_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6623
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.067
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
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_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.108
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_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1200
_refine_ls_R_factor_gt           0.0901
_refine_ls_shift/su_max          0.084
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0945P)^2^+9.6261P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2180
_refine_ls_wR_factor_ref         0.2397
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9545
_reflns_number_total             13062
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj02347g2.cif
_cod_data_source_block           FO6457
_cod_depositor_comments
'Adding full bibliography for 7059832--7059835.cif.'
_cod_original_cell_volume        2890.57(15)
_cod_database_code               7059835
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.951
_shelx_estimated_absorpt_t_max   0.962
_shelx_res_checksum              36032
_shelx_fab_checksum              627