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#$Date: 2025-08-04 09:03:09 +0200 (Mon 04 de Aug de 2025) $
#$Revision: 301442 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/61/7056120.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7056120
loop_
_publ_author_name
'Das, Saurabh'
'Santra, Ramesh Chandra'
'Ganguly, Durba'
'Jana, Subrata'
'Banyal, Neha'
'Singh, Jyotsna'
'Saha, Abhijit'
'Chattopadhyay, Shouvik'
'Mukhopadhyay, Kasturi'
_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/[σ²(Fo²)+(0.0445P)²+2.2970P] where P=(Fo²+2Fc²)/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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cu1 Cu 0.0000 1.13705(5) 0.2500 0.04054(12) Uani 1 2 d S
Cl1 Cl -0.11864(6) 1.35195(9) 0.26242(3) 0.0692(2) Uani 1 1 d .
S1 S -0.00325(3) 0.21962(7) 0.058256(16) 0.03409(13) Uani 1 1 d .
O1 O -0.07541(11) 0.3186(2) 0.02773(5) 0.0470(4) Uani 1 1 d .
O2 O -0.02053(11) 0.0163(2) 0.07321(5) 0.0459(3) Uani 1 1 d .
O3 O 0.29870(11) 0.7844(4) 0.13941(8) 0.0741(6) Uani 1 1 d .
O4 O 0.21518(11) 0.5531(3) 0.10261(7) 0.0607(5) Uani 1 1 d .
C444 C 0.01731(13) 0.3622(3) 0.11309(6) 0.0308(4) Uani 1 1 d .
H44A H -0.0306 0.3283 0.1367 0.037 Uiso 1 1 calc R
H44B H 0.0801 0.3299 0.1277 0.037 Uiso 1 1 calc R
N2 N 0.22299(12) 0.6966(3) 0.13031(7) 0.0458(4) Uani 1 1 d .
N200 N 0.04700(12) 0.9329(2) 0.20284(6) 0.0355(3) Uani 1 1 d .
C2 C -0.00683(13) 0.8101(3) 0.17426(6) 0.0303(4) Uani 1 1 d .
N100 N 0.04808(10) 0.7074(2) 0.14340(5) 0.0293(3) Uani 1 1 d .
C4 C 0.01219(13) 0.5845(3) 0.10165(6) 0.0310(4) Uani 1 1 d .
H4A H 0.0498 0.6124 0.0731 0.037 Uiso 1 1 calc R
H4B H -0.0539 0.6208 0.0934 0.037 Uiso 1 1 calc R
C5 C 0.10609(16) 0.2273(3) 0.02709(7) 0.0435(5) Uani 1 1 d .
H5A H 0.0940 0.1844 -0.0068 0.052 Uiso 1 1 calc R
H5B H 0.1286 0.3645 0.0263 0.052 Uiso 1 1 calc R
C6 C 0.18462(19) 0.0975(4) 0.05053(10) 0.0647(7) Uani 1 1 d .
H6A H 0.1974 0.1393 0.0840 0.097 Uiso 1 1 calc R
H6B H 0.2419 0.1106 0.0323 0.097 Uiso 1 1 calc R
H6C H 0.1642 -0.0396 0.0501 0.097 Uiso 1 1 calc R
C7 C 0.14115(13) 0.7699(3) 0.15362(7) 0.0352(4) Uani 1 1 d .
C8 C 0.13982(14) 0.9075(3) 0.19006(7) 0.0402(4) Uani 1 1 d .
H8 H 0.1930 0.9736 0.2040 0.048 Uiso 1 1 calc R
C9 C -0.11250(14) 0.7919(3) 0.17534(8) 0.0427(5) Uani 1 1 d .
H9A H -0.1361 0.8794 0.2002 0.064 Uiso 1 1 calc R
H9B H -0.1293 0.6564 0.1828 0.064 Uiso 1 1 calc R
H9C H -0.1407 0.8282 0.1437 0.064 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N200 Cu1 N200 93.85(9) 2 .
N200 Cu1 Cl1 143.33(5) 2 2
N200 Cu1 Cl1 94.56(5) . 2
N200 Cu1 Cl1 94.56(5) 2 .
N200 Cu1 Cl1 143.33(5) . .
Cl1 Cu1 Cl1 99.60(4) 2 .
O1 S1 O2 118.38(9) . .
O1 S1 C5 107.86(10) . .
O2 S1 C5 108.55(10) . .
O1 S1 C444 108.63(9) . .
O2 S1 C444 107.05(8) . .
C5 S1 C444 105.69(9) . .
C4 C444 S1 110.42(12) . .
C4 C444 H44A 109.6 . .
S1 C444 H44A 109.6 . .
C4 C444 H44B 109.6 . .
S1 C444 H44B 109.6 . .
H44A C444 H44B 108.1 . .
O4 N2 O3 123.77(19) . .
O4 N2 C7 119.62(17) . .
O3 N2 C7 116.60(19) . .
C2 N200 C8 106.97(16) . .
C2 N200 Cu1 126.80(13) . .
C8 N200 Cu1 125.90(13) . .
N200 C2 N100 110.73(16) . .
N200 C2 C9 125.05(17) . .
N100 C2 C9 124.21(16) . .
C2 N100 C7 105.92(15) . .
C2 N100 C4 125.47(15) . .
C7 N100 C4 127.70(15) . .
N100 C4 C444 112.22(14) . .
N100 C4 H4A 109.2 . .
C444 C4 H4A 109.2 . .
N100 C4 H4B 109.2 . .
C444 C4 H4B 109.2 . .
H4A C4 H4B 107.9 . .
C6 C5 S1 113.77(15) . .
C6 C5 H5A 108.8 . .
S1 C5 H5A 108.8 . .
C6 C5 H5B 108.8 . .
S1 C5 H5B 108.8 . .
H5A C5 H5B 107.7 . .
C5 C6 H6A 109.5 . .
C5 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C5 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C8 C7 N100 108.20(17) . .
C8 C7 N2 126.77(18) . .
N100 C7 N2 125.01(17) . .
C7 C8 N200 108.18(17) . .
C7 C8 H8 125.9 . .
N200 C8 H8 125.9 . .
C2 C9 H9A 109.5 . .
C2 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C2 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N200 1.9993(16) 2
Cu1 N200 1.9993(16) .
Cu1 Cl1 2.2265(7) 2
Cu1 Cl1 2.2265(7) .
S1 O1 1.4378(15) .
S1 O2 1.4418(14) .
S1 C5 1.773(2) .
S1 C444 1.7798(18) .
O3 N2 1.224(2) .
O4 N2 1.221(2) .
C444 C4 1.520(2) .
C444 H44A 0.9700 .
C444 H44B 0.9700 .
N2 C7 1.414(3) .
N200 C2 1.338(2) .
N200 C8 1.363(3) .
C2 N100 1.345(2) .
C2 C9 1.479(3) .
N100 C7 1.380(2) .
N100 C4 1.470(2) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 C6 1.516(3) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C6 H6C 0.9600 .
C7 C8 1.351(3) .
C8 H8 0.9300 .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
