Dinuclear cobalt and nickel complexes of a mercaptoacetic acid substituted 1,2,4-triazole ligand: syntheses, structures and urease inhibitory studies
Fang, Zi-Yi; Zhang, Li; Ma, Jian-Ping; Zhao, Long; Wang, Shi-Ling; Xie, Nan-Hua; Liu, Yi-Qin; Guo, Xiao-Ying; Qin, Jie; Acta Crystallographica Section C 75 (2019) –; doi:10.1107/S2053229619015602

data_2021830
_publ_section_title
;
 Dinuclear cobalt and nickel complexes of a mercaptoacetic acid
 substituted 1,2,4-triazole ligand: syntheses, structures and urease
 inhibitory studies
;
_journal_coeditor_code           YP3199
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229619015602
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac
'[Ni2 (C9 H6 N4 O2 S)2 (H2 O)4], 2C H4 O, 2H2 O'
_chemical_formula_moiety         'C9 H10 N4 Ni O4 S, C H4 O, H2 O'
_chemical_formula_sum            'C10 H16 N4 Ni O6 S'
_chemical_formula_weight         379.04
_chemical_name_systematic
;{\m-3-[(Carboxylatomethyl)sulfanyl]-5-(pyridin-2-yl)-4<i>H</i>-1,2,4-triazol-4-ido-\k^2^<i>N</i>^1^,<i>N</i>^5^:<i>N</i>^2^,<i>O</i>}bis[diaquanickel(II)]
methanol disolvate dihydrate
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
Olex2 1.2
(compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   25.9178(6)
_cell_length_b                   25.9178(6)
_cell_length_c                   9.4186(3)
_cell_measurement_reflns_used    2774
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.1110
_cell_measurement_theta_min      5.0010
_cell_volume                     6326.8(3)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0793
_diffrn_measured_fraction_theta_full 0.9987
_diffrn_measured_fraction_theta_max 0.9800
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'Rigaku OD SuperNova Dual source diffractometer with an Eos detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0173
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            6205
_diffrn_reflns_theta_full        70.87
_diffrn_reflns_theta_max         70.89
_diffrn_reflns_theta_min         4.83
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    3.327
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70838
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2015)
;
_exptl_crystal_colour            'clear light blue'
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3136
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.501
_refine_diff_density_min         -0.556
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         2998
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0335
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0340P)^2^+11.3278P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0809
_refine_ls_wR_factor_ref         0.0864
_reflns_number_gt                2584
_reflns_number_total             2998
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            yp3199sup1.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               2021830
_cod_database_fobs_code          2021830