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_4517588
_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         'C20 H30 N8 Ni O12 S2'
_chemical_formula_sum            'C20 H30 N8 Ni O12 S2'
_chemical_formula_weight         697.35
_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-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 91.594(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.1817(9)
_cell_length_b                   8.3024(10)
_cell_length_c                   23.248(3)
_cell_measurement_reflns_used    7155
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.50
_cell_measurement_theta_min      3.38
_cell_volume                     1385.6(3)
_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 0.984
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       0
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_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.502
_diffrn_reflns_theta_min         3.016
_exptl_absorpt_coefficient_mu    0.928
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6490
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_description       plate
_exptl_crystal_F_000             724
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.474
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.344
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     215
_refine_ls_number_reflns         3630
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.343
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0359
_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^)+(0.0748P)^2^+1.2821P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1397
_refine_ls_wR_factor_ref         0.1453
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3445
_reflns_number_total             3630
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao0c01089_si_002.cif
_cod_data_source_block           SR182_rpt2_0m_5
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4517588
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              51750
_shelx_hkl_checksum              63259