Synthesizing a CuII complex of tinidazole to tune the generation of the nitro radical anion in order to strike a balance between efficacy and toxic side effects
Das, Saurabh; Santra, Ramesh Chandra; Ganguly, Durba; Jana, Subrata; Banyal, Neha; Singh, Jyotsna; Saha, Abhijit; Chattopadhyay, Shouvik; Mukhopadhyay, Kasturi; New J. Chem. 41 (2017) 4879–4886; doi:10.1039/C7NJ00261K

data_7056120
_publ_section_title
;
 Synthesizing a CuII complex of tinidazole to tune the generation of the
 nitro radical anion in order to strike a balance between efficacy and
 toxic side effects
;
_journal_issue                   12
_journal_name_full               'New J. Chem.'
_journal_page_first              4879
_journal_page_last               4886
_journal_paper_doi               10.1039/C7NJ00261K
_journal_volume                  41
_journal_year                    2017
_chemical_formula_sum            'C16 H26 Cl2 Cu N6 O8 S2'
_chemical_formula_weight         629.02
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_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
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-01-08 deposited with the CCDC.
2017-04-25 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 92.3250(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.9357(3)
_cell_length_b                   6.68730(10)
_cell_length_c                   27.1213(4)
_cell_measurement_temperature    273(2)
_cell_volume                     2525.41(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_sigmaI/netI    0.0176
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            20108
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    1.295
_exptl_absorpt_correction_T_max  2.99
_exptl_absorpt_correction_T_min  2.87
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1292
_exptl_crystal_size_max          .3
_exptl_crystal_size_mid          .2
_exptl_crystal_size_min          .2
_refine_diff_density_max         0.327
_refine_diff_density_min         -0.350
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     161
_refine_ls_number_reflns         2890
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0306
_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^)+(0.0445P)^2^+2.2970P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0829
_refine_ls_wR_factor_ref         0.0866
_reflns_number_gt                2542
_reflns_number_total             2890
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7nj00261k2.cif
_cod_data_source_block           sd
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7056120