#------------------------------------------------------------------------------
#$Date: 2022-06-02 05:18:24 +0300 (Thu, 02 Jun 2022) $
#$Revision: 275741 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/89/2108995.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2108995
loop_
_publ_author_name
'Tobón Zapata, Gloria Elena'
'Martínez Carmona, Dina Marcela'
'Echeverría, Gustavo Alberto'
'Piro, Oscar Enrique'
_publ_section_title
;
 Molecular structures of two copper complexes with the pharmaceuticals
 norfloxacin and tinidazole, when powder X-ray diffraction assists
 multi-domain single-crystal X-ray diffraction
;
_journal_coeditor_code           YV5004SUP1
_journal_issue                   '3 Part 2'
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052520622003766
_journal_volume                  78
_journal_year                    2022
_chemical_formula_iupac          '[Cu (N O3)2 (C8 H13 N3 O4 S)2]'
_chemical_formula_moiety         'C16 H26 Cu N8 O14 S2'
_chemical_formula_sum            'C16 H26 Cu N8 O14 S2'
_chemical_formula_weight         682.11
_chemical_name_systematic
;
Bis{1-[2-(ethylsulfonyl)ethyl]-2-methyl-5-nitroimide)dinitratocopper(II)
;
_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   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90.670(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.3063(3)
_cell_length_b                   10.8907(5)
_cell_length_c                   16.4396(5)
_cell_measurement_reflns_used    1876
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.0980
_cell_measurement_theta_min      3.5850
_cell_volume                     1308.02(9)
_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
;
ORTEP for Windows (Farrugia, 2012)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0604
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.835
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_unetI/netI     0.0525
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.835
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            5901
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.835
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.814
_diffrn_reflns_theta_min         3.105
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.079
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90247
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis PRO (Rigaku OD, 2015)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.732
_exptl_crystal_description       fragment
_exptl_crystal_F_000             702
_exptl_crystal_size_max          0.255
_exptl_crystal_size_mid          0.179
_exptl_crystal_size_min          0.042
_refine_diff_density_max         0.496
_refine_diff_density_min         -0.355
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     189
_refine_ls_number_reflns         2850
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0431
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0357P)²+0.9317P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0935
_refine_ls_wR_factor_ref         0.1033
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2257
_reflns_number_total             2850
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            yv5004sup1.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2108995
_publcif_datablock.id            {116ed55d-4348-473d-8035-8c239ff72018}
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.770
_shelx_estimated_absorpt_t_max   0.956
_exptl_absorpt_special_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.880
_oxdiff_exptl_absorpt_empirical_full_max 1.249
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_publcif_info_exptl_table_max_cols 5
_publcif_info_exptl_table_use_headnotes n
_publcif_funding_html
'<span class="funder"><span class="fundref-name" data-id="">Consejo Nacional de Investigaciones Cient&iacute;ficas y T&eacute;cnicas</span><span class="fundref-subname" data-id=""></span> (<span class="fundref-grant-group"><span class="fundref-grant-type">grant</span> No. <span class="fundref-grant-id">PIP 0651</span></span>); </span><span class="funder"><span class="fundref-name" data-id="">Universidad Nacional de La Plata</span><span class="fundref-subname" data-id=""></span> (<span class="fundref-grant-group"><span class="fundref-grant-type">grant</span> No. <span class="fundref-grant-id">11/X857</span></span>).</span>'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3168(4) 0.6549(3) 0.37000(15) 0.0248(6) Uani 1 1 d . . . . .
C2 C 0.3393(4) 0.5418(3) 0.26089(15) 0.0260(6) Uani 1 1 d . . . . .
C3 C 0.4058(4) 0.4765(3) 0.32474(15) 0.0278(7) Uani 1 1 d . . . . .
H3 H 0.4527 0.3972 0.3227 0.033 Uiso 1 1 calc R U . . .
C4 C 0.1939(4) 0.7562(3) 0.24456(16) 0.0289(7) Uani 1 1 d . . . . .
H4A H 0.2267 0.7519 0.1876 0.035 Uiso 1 1 calc R U . . .
H4B H 0.2395 0.8336 0.2660 0.035 Uiso 1 1 calc R U . . .
C5 C -0.0135(4) 0.7542(3) 0.25107(17) 0.0305(7) Uani 1 1 d . . . . .
H5A H -0.0586 0.8357 0.2378 0.037 Uiso 1 1 calc R U . . .
H5B H -0.0436 0.7385 0.3074 0.037 Uiso 1 1 calc R U . . .
C6 C -0.1054(5) 0.6964(3) 0.08866(17) 0.0407(8) Uani 1 1 d . . . . .
H6A H -0.1474 0.7805 0.0829 0.049 Uiso 1 1 calc R U . . .
H6B H 0.0235 0.6938 0.0753 0.049 Uiso 1 1 calc R U . . .
C7 C -0.2127(6) 0.6140(4) 0.0309(2) 0.0638(12) Uani 1 1 d . . . . .
H7A H -0.1628 0.5325 0.0327 0.096 Uiso 1 1 calc R U . . .
H7B H -0.2045 0.6456 -0.0235 0.096 Uiso 1 1 calc R U . . .
H7C H -0.3387 0.6119 0.0468 0.096 Uiso 1 1 calc R U . . .
C8 C 0.2742(5) 0.7587(3) 0.42395(17) 0.0370(8) Uani 1 1 d . . . . .
H8A H 0.1507 0.7512 0.4426 0.055 Uiso 1 1 calc R U . . .
H8B H 0.2874 0.8344 0.3946 0.055 Uiso 1 1 calc R U . . .
H8C H 0.3569 0.7582 0.4698 0.055 Uiso 1 1 calc R U . . .
N1 N 0.3916(3) 0.5482(2) 0.39305(12) 0.0249(5) Uani 1 1 d . . . . .
N2 N 0.2837(3) 0.6547(2) 0.28858(12) 0.0241(5) Uani 1 1 d . . . . .
N3 N 0.3499(3) 0.5053(3) 0.17749(14) 0.0355(6) Uani 1 1 d . . . . .
N4 N 0.8211(3) 0.5157(3) 0.42758(14) 0.0332(6) Uani 1 1 d . . . . .
O1 O 0.3957(4) 0.3990(3) 0.16552(14) 0.0587(8) Uani 1 1 d . . . . .
O2 O 0.3176(3) 0.5801(3) 0.12362(12) 0.0471(6) Uani 1 1 d . . . . .
O3 O -0.0547(3) 0.5277(2) 0.19919(13) 0.0432(6) Uani 1 1 d . . . . .
O4 O -0.3248(3) 0.6618(3) 0.20998(15) 0.0547(7) Uani 1 1 d . . . . .
O5 O 0.7140(3) 0.4248(2) 0.43727(13) 0.0422(6) Uani 1 1 d . . . . .
O6 O 0.9632(4) 0.5017(3) 0.39217(17) 0.0740(10) Uani 1 1 d . . . . .
O7 O 0.7692(4) 0.6141(3) 0.45562(17) 0.0659(8) Uani 1 1 d . . . . .
S S -0.13532(10) 0.64714(8) 0.18994(4) 0.03039(19) Uani 1 1 d . . . . .
Cu Cu 0.5000 0.5000 0.5000 0.02395(15) Uani 1 2 d S . P . .
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'
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
_geom_angle_publ_flag
N1 C1 N2 110.2(2) . . ?
N1 C1 C8 125.8(2) . . ?
N2 C1 C8 124.0(3) . . ?
C3 C2 N2 108.5(2) . . ?
C3 C2 N3 125.1(3) . . ?
N2 C2 N3 125.8(3) . . ?
C2 C3 N1 107.8(3) . . ?
N2 C4 C5 113.2(2) . . ?
C4 C5 S 117.6(2) . . ?
C7 C6 S 110.0(2) . . ?
C1 N1 C3 107.3(2) . . ?
C1 N1 Cu 129.56(19) . . ?
C3 N1 Cu 122.6(2) . . ?
C1 N2 C2 106.1(2) . . ?
C1 N2 C4 123.9(2) . . ?
C2 N2 C4 129.9(2) . . ?
O2 N3 O1 124.4(3) . . ?
O2 N3 C2 119.8(3) . . ?
O1 N3 C2 115.8(3) . . ?
O6 N4 O7 124.3(3) . . ?
O6 N4 O5 119.8(3) . . ?
O7 N4 O5 116.0(3) . . ?
N4 O5 Cu 103.06(19) . . ?
O4 S O3 118.17(16) . . ?
O4 S C6 108.24(16) . . ?
O3 S C6 108.68(16) . . ?
O4 S C5 106.03(15) . . ?
O3 S C5 109.48(14) . . ?
C6 S C5 105.53(15) . . ?
N1 Cu N1 180.0 3_666 . ?
N1 Cu O5 87.65(9) 3_666 3_666 ?
N1 Cu O5 92.35(9) . 3_666 ?
N1 Cu O5 92.35(9) 3_666 . ?
N1 Cu O5 87.65(9) . . ?
O5 Cu O5 180.0 3_666 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.337(4) . ?
C1 N2 1.357(3) . ?
C1 C8 1.472(4) . ?
C2 C3 1.353(4) . ?
C2 N2 1.375(4) . ?
C2 N3 1.430(3) . ?
C3 N1 1.373(3) . ?
C4 N2 1.472(4) . ?
C4 C5 1.520(4) . ?
C5 S 1.773(3) . ?
C6 C7 1.518(5) . ?
C6 S 1.765(3) . ?
N1 Cu 1.990(2) . ?
N3 O2 1.223(3) . ?
N3 O1 1.222(4) . ?
N4 O6 1.205(3) . ?
N4 O7 1.229(4) . ?
N4 O5 1.273(3) . ?
O3 S 1.436(2) . ?
O4 S 1.436(2) . ?
O5 Cu 2.053(2) . ?
Cu N1 1.990(2) 3_666 ?
Cu O5 2.053(2) 3_666 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C4 H4A O2 0.97 2.25 2.914(4) 124.7 .
C4 H4B O3 0.97 2.58 3.263(4) 127.9 2
C5 H5A O3 0.97 2.47 3.126(4) 124.6 2
C6 H6A O7 0.97 2.46 3.136(4) 126.8 4_475
C6 H6B O2 0.97 2.60 3.383(4) 138.3 .
C7 H7B O7 0.96 2.65 3.210(5) 118.0 4_475
C8 H8B O1 0.96 2.62 3.224(4) 120.9 2_655
loop_
_publcif_info_tables.block_id
_publcif_info_tables.reference_item
{ca606fc9-0e1e-43e2-b81a-5bc6586c6105} '_geom_extra_table_headA'
{ca606fc9-0e1e-43e2-b81a-5bc6586c6105} '_geom_extra_table_headB'
{ca606fc9-0e1e-43e2-b81a-5bc6586c6105} '_geom_extra_table_headC'
{ca606fc9-0e1e-43e2-b81a-5bc6586c6105} '_geom_extra_table_headD'
{ca606fc9-0e1e-43e2-b81a-5bc6586c6105} '_publcif_info_datablock.publ_exptl'
loop_
_publcif_info_cif.paper_type
EE
loop_
_publcif_info_datablock.id
_publcif_info_datablock.publ_exptl
_publcif_info_datablock.publ_geom
_publcif_info_datablock.structure
{116ed55d-4348-473d-8035-8c239ff72018} y y y
{6b3784c6-04ec-4aaf-9ddf-945ec951345b} y ? y
{ca606fc9-0e1e-43e2-b81a-5bc6586c6105} ? ? ?
loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max
loop_
_publcif_info_exptl_table_header_item
Datablock_name

_cod_database_fobs_code 2108995
