data_2013378
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2003
_journal_volume  59
_journal_page_first  m118
_journal_page_last  m120
_publ_section_title
;
Diaquabis(dimethyl sulfoxide)bis(3,5-dinitrobenzoato)zinc(II)
and the synthesis of the Cu, Ni and Co analogs
;
loop_
_publ_author_name
  'Miminoshvili, Elguja B.'
  'Sobolev, Alexandre N.'
  'Sakvarelidze, Tamara N.'
  'Miminoshvili, Ketevan E.'
  'Kutelia, Elguja R.'
_chemical_name_common
  'Diaqua bis(dimethylsulfoxide-O) bis(3,5-dinitrobenzoato-O)zinc(II)'
_chemical_formula_moiety  'C18 H22 N4 O16 S2 Zn'
_chemical_formula_sum  'C18 H22 N4 O16 S2 Zn'
_chemical_formula_iupac  '[Zn (C7 H3 N2 O6)2 (C2 H6 O S)2 (H2 O)2]'
_chemical_formula_weight  679.89
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, -y-1/2, z-1/2'
_cell_length_a  10.479(2)
_cell_length_b  5.2960(10)
_cell_length_c  22.686(5)
_cell_angle_alpha  90.00
_cell_angle_beta  91.96(3)
_cell_angle_gamma  90.00
_cell_volume  1258.3(4)
_cell_formula_units_Z  2
_cell_measurement_temperature  153(2)
_exptl_crystal_density_diffrn  1.795
_diffrn_ambient_temperature  153(2)
loop_
_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_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  Zn 0.5000 0.0000 0.5000 0.01240(4) Uani d S 1 . . Zn
  O1 0.64347(6) 0.25613(13) 0.52442(3) 0.01705(12) Uani d D 1 . . O
  H11 0.6213(14) 0.407(2) 0.5176(6) 0.026 Uiso d D 1 . . H
  H12 0.6494(13) 0.239(3) 0.5614(5) 0.026 Uiso d D 1 . . H
  S1 0.22983(2) 0.22182(4) 0.551490(10)
  0.01554(4) Uani d . 1 . . S
  O11 0.36863(6) 0.26491(13) 0.53611(3) 0.01907(12) Uani d . 1 . . O
  C11 0.18375(10) 0.51519(18) 0.58341(4) 0.02024(16) Uani d . 1 . . C
  H111 0.2231 0.5307 0.6230 0.030 Uiso calc R 1 . . H
  H112 0.0906 0.5208 0.5859 0.030 Uiso calc R 1 . . H
  H113 0.2122 0.6549 0.5588 0.030 Uiso calc R 1 . . H
  C12 0.13934(10) 0.2475(2) 0.48368(5) 0.02529(19) Uani d . 1 . . C
  H121 0.1632 0.1105 0.4572 0.038 Uiso calc R 1 . . H
  H122 0.1570 0.4104 0.4652 0.038 Uiso calc R 1 . . H
  H123 0.0481 0.2355 0.4914 0.038 Uiso calc R 1 . . H
  C1 0.44135(8) 0.27625(16) 0.31966(4) 0.01396(13) Uani d . 1 . . C
  C2 0.51852(8) 0.49026(16) 0.32320(4) 0.01410(13) Uani d . 1 . . C
  H2 0.5480 0.5544 0.3603 0.017 Uiso calc R 1 . . H
  C3 0.55142(8) 0.60771(16) 0.27100(4) 0.01471(14) Uani d . 1 . . C
  C4 0.51101(9) 0.52213(16) 0.21568(4) 0.01612(14) Uani d . 1 . . C
  H4 0.5357 0.6038 0.1806 0.019 Uiso calc R 1 . . H
  C5 0.43285(8) 0.31166(17) 0.21429(4) 0.01552(14) Uani d . 1 . . C
  C6 0.39598(8) 0.18808(17) 0.26499(4) 0.01494(14) Uani d . 1 . . C
  H6 0.3408 0.0459 0.2624 0.018 Uiso calc R 1 . . H
  N3 0.63765(7) 0.82680(14) 0.27396(3) 0.01637(13) Uani d . 1 . . N
  O31 0.65944(7) 0.93682(15) 0.22748(3) 0.02264(14) Uani d . 1 . . O
  O32 0.68274(7) 0.89065(14) 0.32211(3) 0.02226(14) Uani d . 1 . . O
  N5 0.39748(8) 0.20151(16) 0.15650(3) 0.01838(14) Uani d . 1 . . N
  O51 0.33914(9) 0.00120(14) 0.15544(4) 0.02762(16) Uani d . 1 . . O
  O52 0.43256(7) 0.31244(15) 0.11216(3) 0.02419(14) Uani d . 1 . . O
  C7 0.41593(8) 0.12382(16) 0.37472(3) 0.01449(14) Uani d . 1 . . C
  O71 0.47296(7) 0.19759(13) 0.42160(3) 0.01891(12) Uani d . 1 . . O
  O72 0.34514(7) -0.06513(14) 0.36855(3) 0.02152(13) Uani d . 1 . . O
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  Zn 0.01478(6) 0.01118(6) 0.01120(6) -0.00050(4) -0.00013(4) 0.00130(4)
  O1 0.0191(3) 0.0141(3) 0.0178(3) -0.0024(2) -0.0006(2) 0.0037(2)
  S1 0.01647(9) 0.01366(9) 0.01647(9) -0.00092(7) 0.00037(7) 0.00164(7)
  O11 0.0159(3) 0.0181(3) 0.0234(3) -0.0001(2) 0.0030(2) -0.0043(2)
  C11 0.0210(4) 0.0209(4) 0.0190(4) 0.0032(3) 0.0041(3) -0.0019(3)
  C12 0.0262(4) 0.0275(5) 0.0217(4) -0.0014(4) -0.0070(3) -0.0028(4)
  C1 0.0150(3) 0.0152(3) 0.0117(3) 0.0005(3) 0.0006(2) 0.0017(2)
  C2 0.0156(3) 0.0150(3) 0.0117(3) 0.0009(3) 0.0011(2) 0.0017(2)
  C3 0.0158(3) 0.0140(3) 0.0143(3) 0.0007(3) 0.0013(3) 0.0026(3)
  C4 0.0183(3) 0.0178(4) 0.0123(3) 0.0031(3) 0.0017(3) 0.0040(3)
  C5 0.0177(3) 0.0180(4) 0.0108(3) 0.0031(3) -0.0005(3) 0.0003(3)
  C6 0.0161(3) 0.0160(3) 0.0127(3) 0.0003(3) -0.0003(3) 0.0013(3)
  N3 0.0173(3) 0.0148(3) 0.0172(3) 0.0008(2) 0.0031(2) 0.0034(2)
  O31 0.0262(3) 0.0219(3) 0.0201(3) -0.0029(3) 0.0050(3) 0.0083(3)
  O32 0.0272(3) 0.0205(3) 0.0190(3) -0.0049(3) -0.0014(2) 0.0010(2)
  N5 0.0207(3) 0.0216(4) 0.0127(3) 0.0053(3) -0.0017(3) -0.0001(3)
  O51 0.0389(4) 0.0241(4) 0.0194(3) -0.0036(3) -0.0044(3) -0.0034(3)
  O52 0.0287(4) 0.0326(4) 0.0113(3) 0.0047(3) 0.0011(2) 0.0031(3)
  C7 0.0165(3) 0.0155(3) 0.0115(3) -0.0003(3) 0.0010(3) 0.0020(2)
  O71 0.0269(3) 0.0179(3) 0.0117(2) -0.0054(2) -0.0025(2) 0.0033(2)
  O72 0.0268(3) 0.0215(3) 0.0161(3) -0.0101(3) -0.0016(2) 0.0031(2)
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
  Zn O1 . 2.0857(7) yes
  Zn O1 3_656 2.0857(7) no
  Zn O11 . 2.1475(8) yes
  Zn O11 3_656 2.1475(8) no
  Zn O71 . 2.0747(7) yes
  Zn O71 3_656 2.0747(7) no
  O1 H11 . 0.844(10) no
  O1 H12 . 0.844(10) no
  S1 O11 . 1.5245(8) yes
  S1 C11 . 1.7875(10) yes
  S1 C12 . 1.7846(11) yes
  C11 H111 . 0.9800 no
  C11 H112 . 0.9800 no
  C11 H113 . 0.9800 no
  C12 H121 . 0.9800 no
  C12 H122 . 0.9800 no
  C12 H123 . 0.9800 no
  C1 C2 . 1.3930(12) no
  C1 C6 . 1.3935(12) no
  C1 C7 . 1.5185(12) no
  C2 C3 . 1.3914(12) no
  C2 H2 . 0.9500 no
  C3 C4 . 1.3868(13) no
  C3 N3 . 1.4707(12) no
  C4 C5 . 1.3829(13) no
  C4 H4 . 0.9500 no
  C5 C6 . 1.3895(12) no
  C5 N5 . 1.4709(12) no
  C6 H6 . 0.9500 no
  N3 O32 . 1.2230(11) no
  N3 O31 . 1.2329(10) no
  N5 O51 . 1.2242(11) no
  N5 O52 . 1.2318(11) no
  C7 O72 . 1.2506(11) no
  C7 O71 . 1.2639(11) no