Single-site hydrogen-bond modulation enhances catalytic ester hydrolysis in a Zn(II)-TPA scaffold.
Kim, Han Sol; Lee, Soo Suk; Dalton transactions (Cambridge, England : 2003) 55 (2026) 5004–5012; doi:10.1039/d5dt03058g

data_7720365
_publ_section_title
;
 Single-site hydrogen-bond modulation enhances catalytic ester hydrolysis
 in a Zn(II)-TPA scaffold.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5004
_journal_page_last               5012
_journal_paper_doi               10.1039/d5dt03058g
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'C19 H20 Cl N4 O Zn, Cl O4'
_chemical_formula_sum            'C19 H20 Cl2 N4 O5 Zn'
_chemical_formula_weight         520.695
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_Int_Tables_number      14
_atom_sites_solution_primary     iterative
_audit_creation_date             2026-02-10
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2026-02-10 deposited with the CCDC.	2026-02-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 119.197(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.373(3)
_cell_length_b                   13.859(4)
_cell_length_c                   13.464(5)
_cell_measurement_temperature    296.15
_cell_volume                     2178.3(12)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.9995
_diffrn_measured_fraction_theta_max 0.9995
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0654
_diffrn_reflns_av_unetI/netI     0.0584
_diffrn_reflns_Laue_measured_fraction_full 0.9995
_diffrn_reflns_Laue_measured_fraction_max 0.9995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            28076
_diffrn_reflns_point_group_measured_fraction_full 0.9995
_diffrn_reflns_point_group_measured_fraction_max 0.9995
_diffrn_reflns_theta_full        24.9939
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.27
_exptl_absorpt_coefficient_mu    1.412
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_F_000             1067.184
_exptl_crystal_size_max          0.112
_exptl_crystal_size_mid          0.059
_exptl_crystal_size_min          0.055
_refine_diff_density_max         0.7101
_refine_diff_density_min         -0.6356
_refine_diff_density_rms         0.1075
_refine_ls_d_res_high            0.8411
_refine_ls_d_res_low             8.9637
_refine_ls_goodness_of_fit_ref   1.0774
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    37
_refine_ls_number_parameters     327
_refine_ls_number_reflns         3818
_refine_ls_number_restraints     204
_refine_ls_restrained_S_all      1.0472
_refine_ls_R_factor_all          0.0885
_refine_ls_R_factor_gt           0.0588
_refine_ls_shift/su_max          -0.8548
_refine_ls_shift/su_mean         0.0621
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0857P)^2^+2.7212P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1539
_refine_ls_wR_factor_ref         0.1785
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              -15
_reflns_limit_k_max              16
_reflns_limit_k_min              0
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                2656
_reflns_number_total             3818
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d5dt03058g2.cif
_cod_data_source_block           SLEE1
_cod_depositor_comments          'Adding full bibliography for 7720365.cif.'
_cod_original_cell_volume        2178.2(11)
_cod_database_code               7720365
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Uiso/Uaniso restraints and constraints
O3a \\sim O3 \\sim O4a \\sim O4 \\sim O5a \\sim O2a \\sim O2 \\sim Cl2a \\sim
Cl2 \\sim O5: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
within 2A
3. Rigid body (RIGU) restrains
 Cl2a, Cl2, O2a, O3, O3a, O4a, O4, O5, O5a, O2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(O4a)=Sof(O3a)=Sof(Cl2a)=Sof(O5a)=Sof(O2a)=1-FVAR(1)
 Sof(Cl2)=Sof(O2)=Sof(O3)=Sof(O4)=Sof(O5)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C6(H6a,H6b), C7(H7a,H7b), C13(H13a,H13b), C19(H19a,H19b)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C9(H9), C10(H10), C11(H11), C12(H12),
 C15(H15), C16(H16), C17(H17)
5.c Idealised tetrahedral OH refined as rotating group:
 O1(H1a)
;
_olex2_submission_special_instructions 'No special instructions were received'