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_7059832
_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         'C94 H130 Co2 N8 Na2 O14 S4'
_chemical_formula_sum            'C94 H130 Co2 N8 Na2 O14 S4'
_chemical_formula_weight         1888.13
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 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                90
_cell_angle_beta                 100.708(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.2513(3)
_cell_length_b                   15.5659(4)
_cell_length_c                   29.1361(8)
_cell_measurement_reflns_used    24143
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      27.476
_cell_measurement_theta_min      1.933
_cell_volume                     5013.9(2)
_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 0.957
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi + omega - scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_av_unetI/netI     0.0469
_diffrn_reflns_Laue_measured_fraction_full 0.957
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            24143
_diffrn_reflns_point_group_measured_fraction_full 0.957
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.476
_diffrn_reflns_theta_min         1.933
_exptl_absorpt_coefficient_mu    0.485
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5783
_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    1.251
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2004
_exptl_crystal_size_max          0.102
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.084
_refine_diff_density_max         0.517
_refine_diff_density_min         -0.689
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         10918
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0536
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0333P)^2^+7.5544P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1220
_refine_ls_wR_factor_ref         0.1273
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9650
_reflns_number_total             10918
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj02347g2.cif
_cod_data_source_block           FO6443
_cod_depositor_comments
'Adding full bibliography for 7059832--7059835.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7059832
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.952
_shelx_estimated_absorpt_t_max   0.960
_shelx_res_checksum              41293