Synthesis, characterization, and biological activity of cobalt(II), nickel(II), copper(II), and zinc(II) complexes of secnidazole
Soledad Betanzos-Lara; Isabel Gracia-Mora; Pilar Granada-Macias; Marcos Flores-Alamo; Norah Barba-Behrens; Inorganica Chimica Acta 397 (2013) 94–100; doi:10.1016/j.ica.2012.11.026

data_1513188
_publ_section_title
;
 Synthesis, characterization, and biological activity of cobalt(II),
 nickel(II), copper(II), and zinc(II) complexes of secnidazole
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              94
_journal_page_last               100
_journal_paper_doi               10.1016/j.ica.2012.11.026
_journal_volume                  397
_journal_year                    2013
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C22 H32 Cu2 N6 O14'
_chemical_formula_sum            'C22 H32 Cu2 N6 O14'
_chemical_formula_weight         731.62
_chemical_name_systematic
;
 Tetra-\m-acetate-bis(1-(2-methyl-5-nitro-1H-imidazol-1-yl)
 propan-2-ol)dicopper(II)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 134.50(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.619(3)
_cell_length_b                   12.2601(5)
_cell_length_c                   16.954(2)
_cell_measurement_reflns_used    6092
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      67.9992
_cell_measurement_theta_min      3.6063
_cell_measurement_wavelength     0.71073
_cell_volume                     3056.9(12)
_computing_cell_refinement
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.48 (release 15-09-2009 CrysAlis171 .NET)
        (compiled Sep 15 2009,11:49:04)
;
_computing_data_collection
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.48 (release 15-09-2009 CrysAlis171 .NET)
        (compiled Sep 15 2009,11:49:04)
;
_computing_data_reduction
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.48 (release 15-09-2009 CrysAlis171 .NET)
        (compiled Sep 15 2009,11:49:04)
;
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 10.4685
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0474984621
_diffrn_orient_matrix_UB_12      0.0078097307
_diffrn_orient_matrix_UB_13      0.0403273639
_diffrn_orient_matrix_UB_21      -0.0031476043
_diffrn_orient_matrix_UB_22      0.1251754154
_diffrn_orient_matrix_UB_23      -0.0105590968
_diffrn_orient_matrix_UB_31      -0.0933898594
_diffrn_orient_matrix_UB_32      -0.00845624
_diffrn_orient_matrix_UB_33      -0.1202002712
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_unetI/netI     0.0213
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10264
_diffrn_reflns_theta_full        68.25
_diffrn_reflns_theta_max         68.25
_diffrn_reflns_theta_min         4.47
_exptl_absorpt_coefficient_mu    2.386
_exptl_absorpt_correction_T_max  0.956
_exptl_absorpt_correction_T_min  0.655
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.48 (release 15-09-2009 CrysAlis171 .NET)
        (compiled Sep 15 2009,11:49:04)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.59
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lamina
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.2546
_exptl_crystal_size_mid          0.2027
_exptl_crystal_size_min          0.0224
_refine_diff_density_max         1.68
_refine_diff_density_min         -2.149
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         2776
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0592
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0871P)^2^+21.8926P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1563
_refine_ls_wR_factor_ref         0.1635
_reflns_number_gt                2441
_reflns_number_total             2776
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ICA-2013-397-94-100.cif
_cod_data_source_block           sbl-002
_cod_database_code               1513188