Coordination environment variations in multinuclear trigonal bipyramid Co(II) complexes bearing tetradentate sulfonamide N-donors and phenoxazinone synthase activities
Oloyede, Hammed Olawale; Woods, Joseph Anthony Orighomisan; Görls, Helmar; Plass, Winfried; Eseola, Abiodun Omokehinde; Inorganica Chimica Acta 509 (2020) 119664–; doi:10.1016/j.ica.2020.119664

data_1564446
_publ_section_title
;
 Coordination environment variations in multinuclear trigonal bipyramid
 Co(II) complexes bearing tetradentate sulfonamide N-donors and
 phenoxazinone synthase activities
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119664
_journal_paper_doi               10.1016/j.ica.2020.119664
_journal_volume                  509
_journal_year                    2020
_chemical_formula_moiety         'C104 H182 Co2 Cs2 N8 O20 S6'
_chemical_formula_sum            'C104 H182 Co2 Cs2 N8 O20 S6'
_chemical_formula_weight         2440.61
_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
_cell_angle_alpha                90
_cell_angle_beta                 112.114(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.0996(2)
_cell_length_b                   26.2661(4)
_cell_length_c                   17.0823(3)
_cell_measurement_reflns_used    68226
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      27.480
_cell_measurement_theta_min      1.538
_cell_volume                     6276.58(17)
_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 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  Kappa_CCD
_diffrn_measurement_method       'phi + omega- scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            68226
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.480
_diffrn_reflns_theta_min         1.538
_exptl_absorpt_coefficient_mu    0.997
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6556
_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            pink
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2564
_exptl_crystal_size_max          0.112
_exptl_crystal_size_mid          0.108
_exptl_crystal_size_min          0.088
_refine_diff_density_max         1.647
_refine_diff_density_min         -2.990
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     725
_refine_ls_number_reflns         14347
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.155
_refine_ls_R_factor_all          0.0915
_refine_ls_R_factor_gt           0.0683
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0002P)^2^+25.0300P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1242
_refine_ls_wR_factor_ref         0.1358
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11359
_reflns_number_total             14347
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            5.cif
_cod_data_source_block           5
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1564446
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.897
_shelx_estimated_absorpt_t_max   0.917
_shelx_res_checksum              30174
_shelx_hkl_checksum              15212