##############################################################################
#                                                                            #
# This CIF contains the data for a data article accepted for                 #
# publication in IUCrData. It conforms to the requirements of                #
# Notes for Authors for IUCrData, and has been                               #
# peer reviewed under the auspices of IUCrData.                              #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic.                                       #
#                                                                            #
# Software is freely available for graphical display of the structure(s)     #
# in this CIF. For information consult the CIF software page                 #
# http://www.iucr.org/resources/cif/software.                                #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the data    # 
# article from which it was obtained.                                        #
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data_I
_audit_creation_method     'SHELXL-2018/3'
_journal_date_recd_electronic     2019-07-10
_journal_date_accepted     2019-07-13
_journal_name_full     'IUCrData'
_journal_year     2019
_journal_volume     4
_journal_issue      7
_journal_page_first     0
_journal_page_last     0
_journal_paper_category     HM
_journal_paper_doi     10.1107/S2414314619010058
_journal_coeditor_code     WM4110
_publ_contact_author_name     'Juliano Rosa de Menezes Vicenti'
_publ_contact_author_address
;
Laboratório de Físico-Química Aplicada e Tecnológica, Escola de
 Química e Alimentos, Universidade Federal do Rio Grande, Av. Itália km 08,
 Campus Carreiros, 96203-900, Rio Grande-RS, Brazil
;
_publ_contact_author_email     'julianovicenti@gmail.com'
_publ_contact_author_fax     '+555332336955'
_publ_contact_author_phone     '+555332935226'
_publ_section_title
;\
trans-Bis(dimethyl
sulfoxide-κO)bis(3-nitrobenzohydroxamato-κ²O,O')\
zinc(II)
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Lisboa Gonçalves, Bruna' .
;
Laboratório de Físico-Química Aplicada e Tecnológica
Escola de Química e Alimentos
Universidade Federal do Rio Grande
Av. Itália km 08
Campus Carreiros
96203-900
Rio Grande-RS
Brazil
;
    'Oliveira Monteiro, Samantha' .
;
Laboratório de Físico-Química Aplicada e Tecnológica
Escola de Química e Alimentos
Universidade Federal do Rio Grande
Av. Itália km 08
Campus Carreiros
96203-900
Rio Grande-RS
Brazil
;
    'Cargnelutti, Roberta' .
;
Laboratório de Materiais Inorgânicos
Departamento de Química
Universidade Federal de Santa Maria
Av. Roraima
97105-900
Santa Maria-RS
Brazil
;
    'Rosa de Menezes Vicenti, Juliano' .
;
Laboratório de Físico-Química Aplicada e Tecnológica
Escola de Química e Alimentos
Universidade Federal do Rio Grande
Av. Itália km 08
Campus Carreiros
96203-900
Rio Grande-RS
Brazil
;
_publ_section_synopsis
;
The ZnII site in the title compound is located on a centre of inversion and
shows a distorted octahedral coordination  by six O atoms from
symmetry-related dimethylsulfoxide and chelating 3-nitrobenzohydroxamato
ligands.
;
_chemical_name_systematic
;\
trans-Bis(dimethyl
sulfoxide-κO)bis(3-nitrobenzohydroxamato-κ²O,O')\
zinc(II)
;
_chemical_name_common     ?
_chemical_formula_moiety     'C18 H22 N4 O10 S2 Zn'
_chemical_formula_sum     'C18 H22 N4 O10 S2 Zn'
_chemical_formula_iupac     '[Zn (C7 H5 N2 O4)2 (C2 H6 O S)2]'
_chemical_formula_weight     583.91
_chemical_melting_point     ?
_space_group_crystal_system     triclinic
_space_group_name_H-M_alt     'P -1'
_space_group_name_Hall     '-P 1'
loop_
    _space_group_symop_operation_xyz
    'x, y, z'
    '-x, -y, -z'
_cell_length_a     6.4899(2)
_cell_length_b     7.8961(3)
_cell_length_c     11.4224(4)
_cell_angle_alpha     83.4960(10)
_cell_angle_beta     84.5910(10)
_cell_angle_gamma     89.5670(10)
_cell_volume     578.98(3)
_cell_formula_units_Z     1
_cell_measurement_reflns_used     9996
_cell_measurement_theta_min     2.99
_cell_measurement_theta_max     30.25
_cell_measurement_temperature     294(2)
_exptl_crystal_description     'block'
_exptl_crystal_colour     'yellow'
_exptl_crystal_size_max     0.195
_exptl_crystal_size_mid     0.147
_exptl_crystal_size_min     0.101
_exptl_crystal_density_diffrn     1.663
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     ?
_exptl_crystal_F_000     298
_exptl_absorpt_coefficient_mu     1.301
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_absorpt_correction_T_min     0.786
_exptl_absorpt_correction_T_max     0.880
_diffrn_ambient_temperature     294(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type     'Bruker APEXII CCD'
_diffrn_measurement_method     'φ and omega'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     30874
_diffrn_reflns_av_R_equivalents     0.0319
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_theta_min     2.989
_diffrn_reflns_theta_max     30.557
_diffrn_reflns_theta_full     25.242
_diffrn_measured_fraction_theta_max     0.998
_diffrn_measured_fraction_theta_full     0.998
_diffrn_reflns_limit_h_min     -9
_diffrn_reflns_limit_h_max     9
_diffrn_reflns_limit_k_min     -11
_diffrn_reflns_limit_k_max     11
_diffrn_reflns_limit_l_min     -16
_diffrn_reflns_limit_l_max     16
_refine_special_details     ?
_reflns_number_total     3558
_reflns_number_gt     2961
_reflns_threshold_expression     'I > 2σ(I)'
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0426
_refine_ls_R_factor_gt     0.0319
_refine_ls_wR_factor_gt     0.0903
_refine_ls_wR_factor_ref     0.0971
_refine_ls_goodness_of_fit_ref     0.917
_refine_ls_restrained_S_all     0.917
_refine_ls_number_reflns     3558
_refine_ls_number_parameters     166
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
              'w=1/[σ²(Fo²)+(0.0663P)²+0.1979P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.650
_refine_diff_density_min     -0.533
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     .
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'
    'Zn' 'Zn' 0.2839 1.4301
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2006), Mercury (Macrae et al.,
2006)
and CrystalExplorer17 (Turner et al., 2017)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Zn Zn1 0.500000 0.500000 1.000000 0.03291(10) Uani d 1 . .
    S S1 0.35743(8) 0.88919(6) 0.91043(4) 0.04435(13) Uani d 1 . .
    C C1 0.8166(2) 0.47473(18) 0.82661(13) 0.0259(3) Uani d 1 . .
    O O1 0.75668(17) 0.64360(15) 0.98049(10) 0.0319(2) Uani d 1 . .
    N N1 0.88330(19) 0.58558(17) 0.89218(12) 0.0281(3) Uani d 1 . .
    H H1 1.006(3) 0.618(3) 0.8898(19) 0.037(5) Uiso d 1 . .
    C C3 0.8709(2) 0.32583(19) 0.64935(13) 0.0288(3) Uani d 1 . .
    H H3 0.730590 0.299127 0.659747 0.035 Uiso calc 1 . .
    O O2 0.63195(17) 0.41942(16) 0.84399(10) 0.0350(3) Uani d 1 . .
    O O5 0.30496(19) 0.70808(15) 0.89650(12) 0.0388(3) Uani d 1 . .
    C C6 1.2902(3) 0.3979(3) 0.61715(16) 0.0396(4) Uani d 1 . .
    H H6 1.431200 0.421972 0.607033 0.048 Uiso calc 1 . .
    O O4 1.0035(3) 0.1408(2) 0.38495(13) 0.0596(4) Uani d 1 . .
    C C5 1.2036(3) 0.3072(2) 0.53664(15) 0.0386(4) Uani d 1 . .
    H H5 1.283893 0.269754 0.472840 0.046 Uiso calc 1 . .
    O O3 0.7091(3) 0.1606(2) 0.48421(16) 0.0629(4) Uani d 1 . .
    C C4 0.9935(3) 0.2746(2) 0.55502(14) 0.0317(3) Uani d 1 . .
    C C2 0.9584(2) 0.41788(18) 0.72915(12) 0.0259(3) Uani d 1 . .
    C C8 0.1489(5) 1.0145(3) 0.8571(3) 0.0721(8) Uani d 1 . .
    H H8A 0.165888 1.130499 0.872306 0.108 Uiso calc 1 . .
    H H8B 0.020259 0.970410 0.896870 0.108 Uiso calc 1 . .
    H H8C 0.148280 1.010210 0.773505 0.108 Uiso calc 1 . .
    N N2 0.8946(3) 0.18484(19) 0.46896(13) 0.0413(3) Uani d 1 . .
    C C7 1.1708(2) 0.4532(2) 0.71197(15) 0.0331(3) Uani d 1 . .
    H H7 1.231884 0.514253 0.764663 0.040 Uiso calc 1 . .
    C C9 0.5491(5) 0.9574(4) 0.7945(3) 0.0868(10) Uani d 1 . .
    H H9A 0.507520 0.927737 0.720948 0.130 Uiso calc 1 . .
    H H9B 0.677978 0.902758 0.809873 0.130 Uiso calc 1 . .
    H H9C 0.565880 1.078767 0.789709 0.130 Uiso calc 1 . .
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Zn1 O1 2_667 2.0029(11) ?
    Zn1 O1 . 2.0029(11) ?
    Zn1 O2 2_667 2.0675(11) ?
    Zn1 O2 . 2.0675(11) ?
    Zn1 O5 . 2.3473(12) ?
    Zn1 O5 2_667 2.3474(12) ?
    S1 O5 . 1.5019(13) ?
    S1 C9 . 1.769(3) ?
    S1 C8 . 1.783(3) ?
    C1 O2 . 1.2686(17) ?
    C1 N1 . 1.3153(19) ?
    C1 C2 . 1.484(2) ?
    O1 N1 . 1.3584(16) ?
    N1 H1 . 0.84(2) ?
    C3 C4 . 1.375(2) ?
    C3 C2 . 1.391(2) ?
    C3 H3 . 0.9300 ?
    C6 C7 . 1.381(2) ?
    C6 C5 . 1.389(3) ?
    C6 H6 . 0.9300 ?
    O4 N2 . 1.219(2) ?
    C5 C4 . 1.381(3) ?
    C5 H5 . 0.9300 ?
    O3 N2 . 1.214(2) ?
    C4 N2 . 1.471(2) ?
    C2 C7 . 1.400(2) ?
    C8 H8A . 0.9600 ?
    C8 H8B . 0.9600 ?
    C8 H8C . 0.9600 ?
    C7 H7 . 0.9300 ?
    C9 H9A . 0.9600 ?
    C9 H9B . 0.9600 ?
    C9 H9C . 0.9600 ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    O1 Zn1 O1 2_667 . 180.0 ?
    O1 Zn1 O2 2_667 2_667 81.79(4) ?
    O1 Zn1 O2 . 2_667 98.20(4) ?
    O1 Zn1 O2 2_667 . 98.21(4) ?
    O1 Zn1 O2 . . 81.80(4) ?
    O2 Zn1 O2 2_667 . 180.0 ?
    O1 Zn1 O5 2_667 . 86.04(4) ?
    O1 Zn1 O5 . . 93.96(4) ?
    O2 Zn1 O5 2_667 . 88.40(5) ?
    O2 Zn1 O5 . . 91.60(5) ?
    O1 Zn1 O5 2_667 2_667 93.96(4) ?
    O1 Zn1 O5 . 2_667 86.04(4) ?
    O2 Zn1 O5 2_667 2_667 91.60(5) ?
    O2 Zn1 O5 . 2_667 88.40(5) ?
    O5 Zn1 O5 . 2_667 180.00(5) ?
    O5 S1 C9 . . 106.83(13) ?
    O5 S1 C8 . . 105.71(11) ?
    C9 S1 C8 . . 97.80(16) ?
    O2 C1 N1 . . 120.85(13) ?
    O2 C1 C2 . . 119.91(13) ?
    N1 C1 C2 . . 119.22(12) ?
    N1 O1 Zn1 . . 106.70(8) ?
    C1 N1 O1 . . 120.95(12) ?
    C1 N1 H1 . . 124.8(15) ?
    O1 N1 H1 . . 113.9(15) ?
    C4 C3 C2 . . 119.51(14) ?
    C4 C3 H3 . . 120.2 ?
    C2 C3 H3 . . 120.2 ?
    C1 O2 Zn1 . . 107.94(9) ?
    S1 O5 Zn1 . . 115.22(7) ?
    C7 C6 C5 . . 121.26(15) ?
    C7 C6 H6 . . 119.4 ?
    C5 C6 H6 . . 119.4 ?
    C4 C5 C6 . . 117.40(15) ?
    C4 C5 H5 . . 121.3 ?
    C6 C5 H5 . . 121.3 ?
    C3 C4 C5 . . 122.78(16) ?
    C3 C4 N2 . . 118.22(15) ?
    C5 C4 N2 . . 118.98(15) ?
    C3 C2 C7 . . 118.73(14) ?
    C3 C2 C1 . . 116.91(13) ?
    C7 C2 C1 . . 124.35(13) ?
    S1 C8 H8A . . 109.5 ?
    S1 C8 H8B . . 109.5 ?
    H8A C8 H8B . . 109.5 ?
    S1 C8 H8C . . 109.5 ?
    H8A C8 H8C . . 109.5 ?
    H8B C8 H8C . . 109.5 ?
    O3 N2 O4 . . 123.43(17) ?
    O3 N2 C4 . . 118.52(15) ?
    O4 N2 C4 . . 118.04(17) ?
    C6 C7 C2 . . 120.31(15) ?
    C6 C7 H7 . . 119.8 ?
    C2 C7 H7 . . 119.8 ?
    S1 C9 H9A . . 109.5 ?
    S1 C9 H9B . . 109.5 ?
    H9A C9 H9B . . 109.5 ?
    S1 C9 H9C . . 109.5 ?
    H9A C9 H9C . . 109.5 ?
    H9B C9 H9C . . 109.5 ?
loop_
    _geom_torsion_atom_site_label_1
    _geom_torsion_atom_site_label_2
    _geom_torsion_atom_site_label_3
    _geom_torsion_atom_site_label_4
    _geom_torsion_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    O2 C1 N1 O1 . . . . 0.2(2) ?
    C2 C1 N1 O1 . . . . 178.50(12) ?
    Zn1 O1 N1 C1 . . . . 9.65(16) ?
    N1 C1 O2 Zn1 . . . . -9.65(17) ?
    C2 C1 O2 Zn1 . . . . 172.04(10) ?
    C9 S1 O5 Zn1 . . . . 91.19(13) ?
    C8 S1 O5 Zn1 . . . . -165.37(12) ?
    C7 C6 C5 C4 . . . . 0.1(3) ?
    C2 C3 C4 C5 . . . . 1.5(2) ?
    C2 C3 C4 N2 . . . . -177.04(13) ?
    C6 C5 C4 C3 . . . . -1.0(3) ?
    C6 C5 C4 N2 . . . . 177.56(15) ?
    C4 C3 C2 C7 . . . . -1.1(2) ?
    C4 C3 C2 C1 . . . . 177.88(13) ?
    O2 C1 C2 C3 . . . . 9.7(2) ?
    N1 C1 C2 C3 . . . . -168.60(14) ?
    O2 C1 C2 C7 . . . . -171.33(15) ?
    N1 C1 C2 C7 . . . . 10.3(2) ?
    C3 C4 N2 O3 . . . . 0.5(2) ?
    C5 C4 N2 O3 . . . . -178.16(18) ?
    C3 C4 N2 O4 . . . . 179.45(16) ?
    C5 C4 N2 O4 . . . . 0.8(2) ?
    C5 C6 C7 C2 . . . . 0.3(3) ?
    C3 C2 C7 C6 . . . . 0.3(2) ?
    C1 C2 C7 C6 . . . . -178.66(15) ?
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    _geom_hbond_publ_flag
    C8 H8C O4 2_666 0.96 2.55 3.381(3) 144.7 yes
    C8 H8A O1 2_677 0.96 2.66 3.533(3) 150.1 yes
    N1 H1 O5 1_655 0.84(2) 2.08(2) 2.9160(10)
                                            175(2) yes
_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     ?
_shelx_estimated_absorpt_T_max     ?
