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_7059833
_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         'C90 H126 Co2 Cs2 N8 O16 S4, 4(C2 H6 O)'
_chemical_formula_sum            'C98 H150 Co2 Cs2 N8 O20 S4'
_chemical_formula_weight         2272.17
_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   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-02-25 deposited with the CCDC.	2020-07-29 downloaded from the CCDC.
;
_cell_angle_alpha                83.193(1)
_cell_angle_beta                 70.741(1)
_cell_angle_gamma                68.091(1)
_cell_formula_units_Z            1
_cell_length_a                   14.3365(3)
_cell_length_b                   14.3483(4)
_cell_length_c                   15.5549(4)
_cell_measurement_reflns_used    25640
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      27.484
_cell_measurement_theta_min      1.610
_cell_volume                     2802.45(12)
_computing_cell_refinement       DENZO
_computing_data_collection       COLLECT
_computing_data_reduction        DENZO
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.989
_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  0.0382
_diffrn_reflns_av_unetI/netI     0.0695
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25640
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         1.610
_exptl_absorpt_coefficient_mu    1.075
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6792
_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    1.346
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1182
_exptl_crystal_size_max          0.108
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.088
_refine_diff_density_max         1.341
_refine_diff_density_min         -1.162
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         12709
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0896
_refine_ls_R_factor_gt           0.0673
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0128P)^2^+19.4507P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1333
_refine_ls_wR_factor_ref         0.1464
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10092
_reflns_number_total             12709
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj02347g2.cif
_cod_data_source_block           FO6545
_cod_depositor_comments
'Adding full bibliography for 7059832--7059835.cif.'
_cod_database_code               7059833
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.893
_shelx_estimated_absorpt_t_max   0.911
_shelx_res_checksum              54598