Mechanistic Insight into Hydroxamate Transfer Reaction Mimicking the Inhibition of Zinc-Containing Enzymes
Kwon, Nam; Suh, Jong-Min; Lim, Mi Hee; Hirao, Hajime; Cho, Jaeheung; Chemical Science  (2020) –; doi:10.1039/D0SC02676J

data_1558851
_publ_section_title
;
 Mechanistic Insight into Hydroxamate Transfer Reaction Mimicking the
 Inhibition of Zinc-Containing Enzymes
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D0SC02676J
_journal_year                    2020
_chemical_formula_sum            'C24 H36 Co N6 O5'
_chemical_formula_weight         547.52
_chemical_name_common            '[Co(II)(TBDAP)(Hydroxamate)](NO3)'
_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_update_record
;
2018-06-07 deposited with the CCDC.	2020-08-10 downloaded from the CCDC.
;
_cell_angle_alpha                92.008(2)
_cell_angle_beta                 113.595(2)
_cell_angle_gamma                110.629(2)
_cell_formula_units_Z            2
_cell_length_a                   10.7961(4)
_cell_length_b                   11.0539(5)
_cell_length_c                   13.2535(6)
_cell_measurement_reflns_used    9888
_cell_measurement_temperature    143.(2)
_cell_measurement_theta_max      28.3608
_cell_measurement_theta_min      3.1626
_cell_volume                     1327.60(10)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      143.(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'D8 VENTURE'
_diffrn_measurement_method       '/f and /w scans'
_diffrn_radiation_monochromator  TRIUMPH
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_unetI/netI     0.0282
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            34141
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.16
_diffrn_source                   'Sealed tube'
_diffrn_source_type              'Sealed tube'
_exptl_absorpt_coefficient_mu    0.691
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             578
_exptl_crystal_size_max          0.440
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.758
_refine_diff_density_min         -0.840
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         5211
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0371
_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^)+(0.0303P)^2^+1.7206P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0810
_refine_ls_wR_factor_ref         0.0909
_reflns_number_gt                4338
_reflns_number_total             5211
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc02676j2.cif
_cod_data_source_block           BML242
_cod_database_code               1558851
_shelx_res_checksum              49591