Comparative analysis of Zn(II)-complexes as model metalloenzymes for mimicking Jack bean urease.
Ghanta, Rinku; Chowdhury, Tania; Ghosh, Avik; Das, Avijit K.; Chattopadhyay, Tanmay; Dalton transactions (Cambridge, England : 2003) 53 (2024) 2373–2385; doi:10.1039/d3dt03775d

data_7714888
_publ_section_title
;
 Comparative analysis of Zn(II)-complexes as model metalloenzymes for
 mimicking Jack bean urease.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2373
_journal_page_last               2385
_journal_paper_doi               10.1039/d3dt03775d
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C14 H21 Cl2 N3 O Zn'
_chemical_formula_sum            'C14 H21 Cl2 N3 O Zn'
_chemical_formula_weight         383.61
_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'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2019/2
_audit_update_record
;
2023-12-10 deposited with the CCDC.	2024-01-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.811(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.7511(11)
_cell_length_b                   18.385(2)
_cell_length_c                   10.2906(11)
_cell_measurement_reflns_used    9987
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      70.10
_cell_measurement_theta_min      5.70
_cell_volume                     1687.8(3)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Bruker SMART CCD 1K area detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_Laue_measured_fraction_full 0.959
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            31610
_diffrn_reflns_point_group_measured_fraction_full 0.959
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.261
_diffrn_reflns_theta_min         5.801
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    4.945
_exptl_absorpt_correction_T_max  0.610
_exptl_absorpt_correction_T_min  0.401
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_description       needle
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.669
_refine_diff_density_min         -1.210
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         3075
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0552
_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^)+(0.0863P)^2^+2.7613P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1463
_refine_ls_wR_factor_ref         0.1464
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3056
_reflns_number_total             3075
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt03775d2.cif
_cod_data_source_block           I
_cod_depositor_comments
'Adding full bibliography for 7714887--7714888.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7714888
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_min   0.255
_shelx_estimated_absorpt_t_max   0.470
_shelx_res_checksum              70494
_shelx_hkl_checksum              6821