#------------------------------------------------------------------------------
#$Date: 2016-02-16 18:55:33 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176466 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/06/8100641.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_8100641
loop_
_publ_author_name
'la Cour, A.'
'Toftlund, H.'
'Murray, K. S.'
'Tiekink, E. R. T.'
_publ_section_title
;
Crystal structure of N,N'-ethylene-bis(1,3-dimethyl-5-pyrazolethiolato-
iminomethyl)copper(II), C₁₄H₁₈CuN₆S₂
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              215
_journal_page_last               216
_journal_volume                  217
_journal_year                    2002
_chemical_formula_moiety         'C14 H18 Cu N6 S2 '
_chemical_formula_structural     'C14 H18 Cu N6 S2'
_chemical_formula_sum            'C14 H18 Cu N6 S2'
_chemical_formula_weight         398.00
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                99.115(7)
_cell_angle_beta                 102.094(9)
_cell_angle_gamma                91.875(9)
_cell_formula_units_Z            2
_cell_length_a                   8.474(1)
_cell_length_b                   12.417(1)
_cell_length_c                   8.2077(9)
_cell_measurement_temperature    293
_cell_volume                     831.9(2)
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    1.589
_cod_original_formula_sum        'C14 H18 Cu N6 S2 '
_cod_database_code               8100641
loop_
_symmetry_equiv_pos_as_xyz
'  +x,  +y,  +z'
'  -x,  -y,  -z'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu 0.10687(4) 0.33067(3) 0.42713(4) 0.03067(12) Uani 1 2 d . . .
S1 S -0.01622(11) 0.21405(7) 0.18916(9) 0.0440(2) Uani 1 2 d . . .
S2 S 0.15350(12) 0.44043(7) 0.24217(10) 0.0471(2) Uani 1 2 d . . .
N1 N 0.0374(3) 0.2494(2) 0.5945(3) 0.0352(5) Uani 1 2 d . . .
N2 N 0.2558(3) 0.4131(2) 0.6314(3) 0.0392(6) Uani 1 2 d . . .
N3 N -0.2972(3) -0.0327(2) 0.2287(3) 0.0415(6) Uani 1 2 d . . .
N4 N -0.2215(3) 0.0357(2) 0.1475(3) 0.0393(6) Uani 1 2 d . . .
N5 N 0.3981(3) 0.7216(2) 0.4213(4) 0.0422(6) Uani 1 2 d . . .
N6 N 0.3121(3) 0.6398(2) 0.2995(3) 0.0387(6) Uani 1 2 d . . .
C1 C -0.0553(4) 0.1621(2) 0.5734(4) 0.0343(6) Uani 1 2 d . . .
H1 H -0.0713 0.1376 0.6704 0.064(3) Uiso 1 2 calc R . .
C2 C -0.1353(3) 0.0997(2) 0.4167(3) 0.0306(6) Uani 1 2 d . . .
C3 C -0.1246(3) 0.1156(2) 0.2544(4) 0.0326(6) Uani 1 2 d . . .
C4 C -0.3005(4) -0.0457(3) 0.5218(4) 0.0425(7) Uani 1 2 d . . .
H4a H -0.3741 -0.1076 0.4678 0.096(4) Uiso 1 2 calc R . .
H4b H -0.3546 0.0062 0.5867 0.096(4) Uiso 1 2 calc R . .
H4c H -0.2093 -0.0692 0.5953 0.096(4) Uiso 1 2 calc R . .
C5 C -0.2442(3) 0.0061(2) 0.3918(4) 0.0336(6) Uani 1 2 d . . .
C6 C -0.2571(5) 0.0174(3) -0.0364(4) 0.0548(9) Uani 1 2 d . . .
H6a H -0.3300 -0.0464 -0.0793 0.096(4) Uiso 1 2 calc R . .
H6b H -0.1586 0.0067 -0.0753 0.096(4) Uiso 1 2 calc R . .
H6c H -0.3062 0.0797 -0.0760 0.096(4) Uiso 1 2 calc R . .
C7 C 0.1099(4) 0.3021(3) 0.7689(4) 0.0448(8) Uani 1 2 d . . .
H7a H 0.0437 0.3593 0.8063 0.080(3) Uiso 1 2 calc R . .
H7b H 0.1177 0.2489 0.8445 0.080(3) Uiso 1 2 calc R . .
C8 C 0.2745(4) 0.3496(3) 0.7699(4) 0.0454(8) Uani 1 2 d . . .
H8a H 0.3192 0.3965 0.8772 0.080(3) Uiso 1 2 calc R . .
H8b H 0.3467 0.2919 0.7530 0.080(3) Uiso 1 2 calc R . .
C9 C 0.3286(4) 0.5094(2) 0.6595(4) 0.0393(7) Uani 1 2 d . . .
H9 H 0.3848 0.5357 0.7695 0.064(3) Uiso 1 2 calc R . .
C10 C 0.3306(4) 0.5781(2) 0.5390(4) 0.0351(6) Uani 1 2 d . . .
C11 C 0.2673(4) 0.5526(2) 0.3630(4) 0.0341(6) Uani 1 2 d . . .
C12 C 0.4919(5) 0.7524(3) 0.7292(5) 0.0507(8) Uani 1 2 d . . .
H12a H 0.5341 0.8205 0.7089 0.096(4) Uiso 1 2 calc R . .
H12b H 0.5789 0.7142 0.7837 0.096(4) Uiso 1 2 calc R . .
H12c H 0.4159 0.7663 0.8007 0.096(4) Uiso 1 2 calc R . .
C13 C 0.4091(4) 0.6844(2) 0.5652(4) 0.0374(7) Uani 1 2 d . . .
C14 C 0.2802(5) 0.6544(3) 0.1237(4) 0.0543(9) Uani 1 2 d . . .
H14a H 0.3262 0.7246 0.1160 0.096(4) Uiso 1 2 calc R . .
H14b H 0.1656 0.6501 0.0796 0.096(4) Uiso 1 2 calc R . .
H14c H 0.3279 0.5981 0.0595 0.096(4) Uiso 1 2 calc R . .
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
Cu N2 1.984(3) . ?
Cu N1 1.998(2) . ?
Cu S1 2.2696(9) . ?
Cu S2 2.2781(9) . ?
S1 C3 1.722(3) . ?
S2 C11 1.711(3) . ?
N1 C1 1.284(4) . ?
N1 C7 1.471(4) . ?
N2 C9 1.292(4) . ?
N2 C8 1.468(4) . ?
N3 C5 1.325(4) . ?
N3 N4 1.379(4) . ?
N4 C3 1.341(4) . ?
N4 C6 1.455(4) . ?
N5 C13 1.322(4) . ?
N5 N6 1.373(4) . ?
N6 C11 1.351(4) . ?
N6 C14 1.452(4) . ?
C1 C2 1.414(4) . ?
C2 C3 1.398(4) . ?
C2 C5 1.421(4) . ?
C4 C5 1.480(4) . ?
C7 C8 1.495(5) . ?
C9 C10 1.407(4) . ?
C10 C11 1.412(4) . ?
C10 C13 1.422(4) . ?
C12 C13 1.491(4) . ?
