#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008362.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_2008362
_journal_name_full  'Acta Crystallographica'
_journal_year  1999
_journal_volume  C55
_journal_page_first  551
_journal_page_last  553
_publ_section_title
;
Aquadiisothiocyanato(N,N,N',N'-tetramethylethylenediamine-N,N')copper(II)
;
loop_
_publ_author_name
  "Vr\'abel, Viktor"
  "Garaj, J\'an"
  "Siv\'y, J\'ulius"
  "Oktavec, Drahom\'ir"
_chemical_formula_moiety  'C8 H18 Cu N4 O S2'
_chemical_formula_sum  'C8 H18 Cu N4 O S2'
_chemical_formula_iupac  '[Cu (N1 C1 S1)2 (C6 H16 N2) (H2 O1)]'
_chemical_formula_weight  313.92
_symmetry_cell_setting  'monoclinic'
_symmetry_space_group_name_H-M  'P 21'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z'
_cell_length_a  7.095(2)
_cell_length_b  11.761(4)
_cell_length_c  8.419(3)
_cell_angle_alpha  90.
_cell_angle_beta  98.40(2)
_cell_angle_gamma  90.
_cell_volume  695.1(4)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.500
_exptl_crystal_density_meas  1.510(10)
_diffrn_ambient_temperature  293(2)
_refine_ls_R_factor_obs  0.024
_refine_ls_wR_factor_obs  0.059
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  Cu1 0.13862(4) 0.2500 0.34416(3) 0.03117(9) Uani d . 1 . Cu
  S1 0.46100(14) 0.38961(9) 0.82799(10) 0.0514(2) Uani d . 1 . S
  S2 0.5473(2) 0.54013(10) 0.23124(12) 0.0602(3) Uani d . 1 . S
  O1 0.3044(5) 0.0775(3) 0.3793(4) 0.0566(7) Uani d . 1 . O
  H1 0.362(7)  0.041(5)  0.320(6)  0.060(14) Uiso d . 1 . H
  H2 0.313(8)  0.066(5)  0.455(7)  0.069(19) Uiso d . 1 . H
  N1 0.0195(4) 0.2162(2) 0.1155(3) 0.0407(6) Uani d . 1 . N
  N2 -0.1145(4) 0.2002(2) 0.4102(3) 0.0409(6) Uani d . 1 . N
  N3 0.2433(4) 0.2900(3) 0.5659(3) 0.0494(7) Uani d . 1 . N
  N4 0.3239(4) 0.3524(3) 0.2665(4) 0.0518(7) Uani d . 1 . N
  C1 -0.1415(6) 0.1403(5) 0.1298(6) 0.0632(12) Uani d . 1 . C
  H1A -0.064(7)  0.057(5)  0.163(5)  0.067(13) Uiso d . 1 . H
  H1B -0.238(7)  0.141(5)  0.030(7)  0.093(18) Uiso d . 1 . H
  C2 -0.2472(5) 0.1863(5) 0.2580(6) 0.0604(11) Uani d . 1 . C
  H2A -0.306(7)  0.280(5)  0.236(6)  0.072(15) Uiso d . 1 . H
  H2B -0.335(6)  0.130(4)  0.286(6)  0.066(13) Uiso d . 1 . H
  C3 -0.0408(8) 0.3226(5) 0.0310(6) 0.0665(12) Uani d . 1 . C
  H3A 0.056(7)  0.382(4)  0.032(5)  0.059(13) Uiso d . 1 . H
  H3B -0.132(8)  0.372(6)  0.101(7)  0.083(16) Uiso d . 1 . H
  H3C -0.128(7)  0.294(5)  -0.059(6)  0.082(15) Uiso d . 1 . H
  C4 0.1513(7) 0.1568(4) 0.0217(5) 0.0586(10) Uani d . 1 . C
  H4A 0.277(7)  0.216(5)  0.021(6)  0.086(16) Uiso d . 1 . H
  H4B 0.081(6)  0.130(4)  -0.070(6)  0.058(12) Uiso d . 1 . H
  H4C 0.194(8)  0.099(5)  0.072(7)  0.084(18) Uiso d . 1 . H
  C5 -0.1944(6) 0.2870(4) 0.5083(6) 0.0636(11) Uani d . 1 . C
  H5A -0.186(6)  0.360(5)  0.438(6)  0.068(14) Uiso d . 1 . H
  H5B -0.115(7)  0.308(5)  0.600(6)  0.078(15) Uiso d . 1 . H
  H5C -0.329(6)  0.269(5)  0.522(5)  0.076(13) Uiso d . 1 . H
  C6 -0.0922(8) 0.0922(4) 0.4971(7) 0.0683(12) Uani d . 1 . C
  H6A -0.008(7)  0.100(4)  0.586(6)  0.055(12) Uiso d . 1 . H
  H6B -0.040(7)  0.032(6)  0.418(6)  0.084(16) Uiso d . 1 . H
  H6C -0.227(6)  0.072(4)  0.516(5)  0.069(13) Uiso d . 1 . H
  C7 0.3348(4) 0.3312(3) 0.6733(3) 0.0373(6) Uani d . 1 . C
  C8 0.4168(4) 0.4311(3) 0.2513(4) 0.0387(6) Uani d . 1 . C
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
  Cu1 0.02935(14) 0.03057(14) 0.03340(14) -0.0051(2) 0.00397(10) -0.0012(2)
  S1 0.0577(5) 0.0542(5) 0.0393(4) -0.0101(4) -0.0030(4) -0.0032(4)
  S2 0.0731(6) 0.0551(6) 0.0514(5) -0.0337(5) 0.0059(4) 0.0033(4)
  O1 0.067(2) 0.057(2) 0.0476(15) 0.0210(14) 0.0155(14) 0.0079(14)
  N1 0.0392(12) 0.048(2) 0.0340(12) -0.0033(11) 0.0025(10) -0.0037(10)
  N2 0.0337(12) 0.0418(13) 0.0505(15) -0.0033(11) 0.0169(11) -0.0060(12)
  N3 0.0511(14) 0.054(2) 0.0409(13) -0.0053(13) -0.0003(12) -0.0053(12)
  N4 0.047(2) 0.054(2) 0.055(2) -0.0200(14) 0.0076(12) 0.0006(14)
  C1 0.050(2) 0.078(3) 0.059(2) -0.023(2) 0.001(2) -0.022(2)
  C2 0.030(2) 0.078(3) 0.074(3) -0.015(2) 0.010(2) -0.019(2)
  C3 0.070(3) 0.072(3) 0.053(2) 0.017(3) -0.003(2) 0.011(2)
  C4 0.062(2) 0.071(3) 0.044(2) 0.006(2) 0.014(2) -0.010(2)
  C5 0.049(2) 0.079(3) 0.067(2) 0.010(2) 0.021(2) -0.022(2)
  C6 0.065(3) 0.057(3) 0.089(3) -0.009(2) 0.034(3) 0.019(2)
  C7 0.0418(15) 0.0362(14) 0.0338(13) 0.0051(13) 0.0056(11) 0.0023(12)
  C8 0.0362(15) 0.043(2) 0.0369(13) -0.0055(13) 0.0056(12) -0.0038(12)
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
  Cu1 N4 . 1.964(3) yes
  Cu1 N3 . 1.963(3) yes
  Cu1 N1 . 2.026(3) yes
  Cu1 N2 . 2.042(3) yes
  Cu1 O1 . 2.342(3) yes
  S1 C7 . 1.622(3) yes
  S2 C8 . 1.605(3) yes
  O1 H1 . 0.81(6) ?
  O1 H2 . 0.64(6) ?
  N1 C3 . 1.471(5) ?
  N1 C1 . 1.468(5) yes
  N1 C4 . 1.484(5) ?
  N2 C6 . 1.462(5) ?
  N2 C5 . 1.478(5) ?
  N2 C2 . 1.484(5) yes
  N3 C7 . 1.141(4) yes
  N4 C8 . 1.154(4) yes
  C1 C2 . 1.502(6) yes
  C1 H1A . 1.14(5) ?
  C1 H1B . 1.00(6) ?
  C2 H2A . 1.19(6) ?
  C2 H2B . 0.96(5) ?
  C3 H3A . 0.98(5) ?
  C3 H3B . 1.11(7) ?
  C3 H3C . 0.96(5) ?
  C4 H4A . 1.13(5) ?
  C4 H4B . 0.91(5) ?
  C4 H4C . 0.84(6) ?
  C5 H5A . 1.04(5) ?
  C5 H5B . 0.92(5) ?
  C5 H5C . 1.00(4) ?
  C6 H6A . 0.89(5) ?
  C6 H6B . 1.07(6) ?
  C6 H6C . 1.02(5) ?