data_2014639
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2005
_journal_volume  61
_journal_page_first  m93
_journal_page_last  m94
_publ_section_title
;
[<i>N</i>-(2-hydroxyethyl)ethylendiamine-\k^3^<i>N</i>,<i>N</i>',<i>O</i>]
<i>cis</i>-tris(isothiocyanato-\k<i>N</i>)copper(II)
;
loop_
_publ_author_name
  ' Pa\;sao\<glu, H\"umeyra '
  'Karada\<g, Ahmet'
  ' Tezcan, Fatma '
  ' B\"uy\"ukg\"ung\"or, Orhan '
_chemical_formula_moiety  'C6 H12 Cu1 N4 O1 S2'
_chemical_formula_sum  'C6 H12 Cu1 N4 O1 S2'
_chemical_formula_iupac  '[Cu (C4 H12 N2 O ) (CNS)2 ]'
_chemical_formula_weight  283.86
_symmetry_cell_setting  'monoclinic'
_symmetry_space_group_name_H-M  'C c'
_symmetry_space_group_name_Hall  'C -2yc'
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'
_cell_length_a  7.312(5)
_cell_length_b  14.774(5)
_cell_length_c  10.902(5)
_cell_angle_alpha  90.000
_cell_angle_beta  95.076(5)
_cell_angle_gamma  90.000
_cell_volume  1173.1(10)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.607
_diffrn_ambient_temperature  293(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
  Cu1 0.04410(5) 0.15925(3) 0.71828(4) 0.03682(13) Uani d . 1 . . Cu
  S1 -0.36734(15) -0.05230(9) 0.86694(11) 0.0542(3) Uani d . 1 . . S
  S2 0.13872(16) 0.24779(11) 1.13431(11) 0.0647(4) Uani d . 1 . . S
  C1 -0.2344(6) 0.0189(3) 0.8038(4) 0.0344(10) Uani d . 1 . . C
  O1 0.2768(5) 0.0510(3) 0.7305(3) 0.0601(10) Uani d . 1 . . O
  C2 0.1066(6) 0.2209(3) 0.9910(4) 0.0420(10) Uani d . 1 . . C
  N3 0.0369(5) 0.1146(3) 0.5434(3) 0.0444(9) Uani d . 1 . . N
  H6 -0.0831 0.1123 0.5133 0.053 Uiso calc R 1 . . H
  N4 0.1621(5) 0.2685(2) 0.6510(3) 0.0483(9) Uani d . 1 . . N
  H11 0.1231 0.3188 0.6872 0.058 Uiso calc R 1 . . H
  H12 0.2849 0.2651 0.6663 0.058 Uiso calc R 1 . . H
  C5 0.1292(7) 0.1802(4) 0.4677(4) 0.0644(15) Uani d . 1 . . C
  H7 0.0742 0.1780 0.3834 0.077 Uiso calc R 1 . . H
  H8 0.2579 0.1645 0.4675 0.077 Uiso calc R 1 . . H
  C4 0.1111(7) 0.0216(4) 0.5392(4) 0.0576(13) Uani d . 1 . . C
  H4 0.0258 -0.0202 0.5722 0.069 Uiso calc R 1 . . H
  H5 0.1234 0.0050 0.4542 0.069 Uiso calc R 1 . . H
  N1 -0.1373(5) 0.0695(3) 0.7616(3) 0.0489(10) Uani d . 1 . . N
  C6 0.1122(6) 0.2726(4) 0.5170(4) 0.0655(16) Uani d . 1 . . C
  H9 0.1937 0.3136 0.4786 0.079 Uiso calc R 1 . . H
  H10 -0.0127 0.2943 0.5003 0.079 Uiso calc R 1 . . H
  N2 0.0843(6) 0.2014(3) 0.8882(4) 0.0590(11) Uani d . 1 . . N
  C3 0.2913(8) 0.0142(5) 0.6104(5) 0.0660(17) Uani d . 1 . . C
  H3 0.3284 -0.0488 0.6169 0.079 Uiso calc R 1 . . H
  H2 0.3830 0.0472 0.5694 0.079 Uiso calc R 1 . . H
  H1 0.374(6) 0.042(3) 0.773(4) 0.044(14) Uiso d . 1 . . H
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 0.0425(2) 0.0394(2) 0.0298(2) -0.0054(3) 0.01068(16) 0.0026(3)
  S1 0.0428(6) 0.0581(7) 0.0624(8) -0.0081(6) 0.0074(5) 0.0240(6)
  S2 0.0588(8) 0.0985(11) 0.0382(6) -0.0161(7) 0.0128(5) -0.0182(7)
  C1 0.032(2) 0.037(3) 0.033(2) 0.002(2) -0.0037(19) 0.003(2)
  O1 0.046(2) 0.090(3) 0.0424(19) 0.025(2) -0.0044(16) -0.0074(19)
  C2 0.044(2) 0.047(3) 0.037(2) -0.007(2) 0.0115(19) -0.0005(19)
  N3 0.0356(19) 0.066(3) 0.0313(18) -0.0040(17) -0.0006(14) -0.0010(18)
  N4 0.047(2) 0.044(2) 0.056(2) -0.0040(17) 0.0171(18) 0.0023(18)
  C5 0.072(3) 0.093(4) 0.029(2) -0.019(3) 0.007(2) 0.011(2)
  C4 0.068(3) 0.065(3) 0.040(3) 0.000(3) 0.005(2) -0.018(2)
  N1 0.043(2) 0.055(3) 0.049(2) -0.0060(19) 0.0034(18) 0.015(2)
  C6 0.048(3) 0.084(4) 0.065(3) 0.002(3) 0.013(3) 0.045(3)
  N2 0.078(3) 0.057(3) 0.044(2) -0.013(2) 0.016(2) -0.004(2)
  C3 0.061(4) 0.084(5) 0.054(3) 0.020(3) 0.013(3) -0.014(3)
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 N2 . 1.952(4) y
  Cu1 N1 . 1.963(4) y
  Cu1 N4 . 2.000(3) y
  Cu1 N3 . 2.013(3) y
  Cu1 O1 . 2.331(4) y
  S1 C1 . 1.626(5) y
  S2 C2 . 1.608(4) y
  C1 N1 . 1.154(6) y
  O1 C3 . 1.429(6) ?
  O1 H1 . 0.82(4) ?
  C2 N2 . 1.155(5) y
  N3 C5 . 1.475(6) ?
  N3 C4 . 1.479(6) ?
  N3 H6 . 0.9100 ?
  N4 C6 . 1.475(5) ?
  N4 H11 . 0.9000 ?
  N4 H12 . 0.9000 ?
  C5 C6 . 1.476(8) ?
  C5 H7 . 0.9700 ?
  C5 H8 . 0.9700 ?
  C4 C3 . 1.473(7) ?
  C4 H4 . 0.9700 ?
  C4 H5 . 0.9700 ?
  C6 H9 . 0.9700 ?
  C6 H10 . 0.9700 ?
  C3 H3 . 0.9700 ?
  C3 H2 . 0.9700 ?