Complexes of N- and O-Donor Ligands as Potential Urease Inhibitors
Shah, Syed Raza; Shah, Zarbad; Khiat, Mohammed; Khan, Ajmal; Hill, Leila R.; Khan, Shakeel; Hussain, Javid; Csuk, René; Anwar, Muhammad U.; Al-Harrasi, Ahmed; ACS Omega  (2020) –; doi:10.1021/acsomega.0c01089

data_4517590
_publ_section_title
;
 Complexes of N- and O-Donor Ligands as Potential Urease Inhibitors
;
_journal_name_full               'ACS Omega'
_journal_paper_doi               10.1021/acsomega.0c01089
_journal_year                    2020
_chemical_formula_moiety         'C12 H20 N4 O6 Zn,2(C4 H3 N2 O3),2(H2 O)'
_chemical_formula_sum            'C20 H30 N8 O14 Zn'
_chemical_formula_weight         671.89
_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_creation_method           SHELXL-2016/6
_cell_angle_alpha                84.70(2)
_cell_angle_beta                 86.949(13)
_cell_angle_gamma                82.23(2)
_cell_formula_units_Z            1
_cell_length_a                   7.152(3)
_cell_length_b                   7.947(4)
_cell_length_c                   12.222(5)
_cell_measurement_reflns_used    6838
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.34
_cell_measurement_theta_min      2.97
_cell_volume                     684.8(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17923
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         26.455
_diffrn_reflns_theta_min         2.877
_exptl_absorpt_coefficient_mu    0.982
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6709
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_description       plate
_exptl_crystal_F_000             348
_exptl_crystal_size_max          0.295
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.087
_refine_diff_density_max         0.220
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         2809
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0301
_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^)+(0.0426P)^2^+0.0795P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0713
_refine_ls_wR_factor_ref         0.0758
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2456
_reflns_number_total             2809
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao0c01089_si_002.cif
_cod_data_source_block           SB1_N_0m_a
_cod_original_cell_volume        684.7(6)
_cod_database_code               4517590
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.761
_shelx_estimated_absorpt_t_max   0.919
_shelx_res_checksum              2365
_shelx_hkl_checksum              20950