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#$Date: 2016-02-16 18:55:33 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176466 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/11/8101130.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_8101130
loop_
_publ_author_name
'Tiekink, E. R. T.'
_publ_section_title
;
Crystal structure of 2,2'>-bipyridyl adduct of bis(dibutyldithiocarbamato)
zinc(II), [Zn(S₂CNBu₂)₂(bipy)]
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              575
_journal_page_last               576
_journal_volume                  216
_journal_year                    2001
_chemical_formula_moiety         'C28 H44 N4 S4 Zn '
_chemical_formula_structural     '[Zn(S2 CNBu2)2 (bipy)]'
_chemical_formula_sum            'C28 H44 N4 S4 Zn'
_chemical_formula_weight         630.30
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      56
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.597(4)
_cell_length_b                   28.831(5)
_cell_length_c                   16.617(3)
_cell_measurement_temperature    173
_cell_volume                     3161(1)
_diffrn_ambient_temperature      173
_exptl_crystal_density_diffrn    1.325
_cod_original_formula_sum        'C28 H44 N4 S4 Zn '
_cod_database_code               8101130
loop_
_symmetry_equiv_pos_as_xyz
'  +x,  +y,  +z'
'1/2-x,1/2-y,  +z'
'1/2+x,  -y,1/2-z'
'  -x,1/2+y,1/2-z'
'  -x,  -y,  -z'
'1/2+x,1/2+y,  -z'
'1/2-x,  +y,1/2+z'
'  +x,1/2-y,1/2+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_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn Zn 0.2500 0.2500 0.02218(2) 0.02296(14) Uani 1 4 c d S . .
S1 S 0.00708(10) 0.31057(2) -0.00571(4) 0.03056(18) Uani 1 8 e d . . .
S2 S 0.41271(10) 0.31482(2) -0.07879(4) 0.02978(18) Uani 1 8 e d . . .
N1 N 0.1265(3) 0.37937(7) -0.10041(12) 0.0248(4) Uani 1 8 e d . . .
N2 N 0.4138(3) 0.27636(7) 0.12489(12) 0.0210(4) Uani 1 8 e d . . .
C1 C 0.1790(4) 0.33931(8) -0.06546(14) 0.0239(5) Uani 1 8 e d . . .
C2 C 0.2694(4) 0.40600(9) -0.14970(18) 0.0322(6) Uani 1 8 e d . . .
C3 C 0.2601(5) 0.39366(11) -0.23807(18) 0.0437(8) Uani 1 8 e d . . .
C4 C 0.4157(6) 0.41970(15) -0.2887(2) 0.0577(10) Uani 1 8 e d . . .
C5 C 0.3769(7) 0.47098(15) -0.2960(3) 0.0749(14) Uani 1 8 e d . . .
C6 C -0.0760(4) 0.40014(9) -0.08992(16) 0.0289(6) Uani 1 8 e d . . .
C7 C -0.0806(5) 0.43381(13) -0.0191(2) 0.0478(8) Uani 1 8 e d . . .
C8 C -0.2927(6) 0.45422(15) -0.0028(3) 0.0577(10) Uani 1 8 e d . . .
C9 C -0.4179(7) 0.42386(15) 0.0444(3) 0.0673(11) Uani 1 8 e d . . .
C10 C 0.5867(4) 0.30076(9) 0.12029(15) 0.0265(5) Uani 1 8 e d . . .
C11 C 0.6984(4) 0.31293(9) 0.18757(18) 0.0296(6) Uani 1 8 e d . . .
C12 C 0.6290(4) 0.29997(9) 0.26219(15) 0.0272(5) Uani 1 8 e d . . .
C13 C 0.4500(4) 0.27470(8) 0.26826(14) 0.0235(5) Uani 1 8 e d . . .
C14 C 0.3469(4) 0.26345(8) 0.19778(14) 0.0196(5) Uani 1 8 e d . . .
H1 H 0.2392 0.4380 -0.1439 0.038 Uiso 1 8 e d . . .
H2 H 0.4028 0.4002 -0.1308 0.038 Uiso 1 8 e d . . .
H3 H 0.2838 0.3613 -0.2436 0.052 Uiso 1 8 e d . . .
H4 H 0.1285 0.4009 -0.2577 0.052 Uiso 1 8 e d . . .
H5 H 0.5453 0.4155 -0.2649 0.069 Uiso 1 8 e d . . .
H6 H 0.4157 0.4067 -0.3412 0.069 Uiso 1 8 e d . . .
H7 H 0.3692 0.4843 -0.2438 0.090 Uiso 1 8 e d . . .
H8 H 0.4843 0.4850 -0.3252 0.090 Uiso 1 8 e d . . .
H9 H 0.2526 0.4759 -0.3236 0.090 Uiso 1 8 e d . . .
H10 H -0.1115 0.4164 -0.1376 0.034 Uiso 1 8 e d . . .
H11 H -0.1716 0.3761 -0.0805 0.034 Uiso 1 8 e d . . .
H12 H -0.0367 0.4178 0.0277 0.057 Uiso 1 8 e d . . .
H13 H 0.0100 0.4586 -0.0303 0.057 Uiso 1 8 e d . . .
H14 H -0.2774 0.4827 0.0253 0.069 Uiso 1 8 e d . . .
H15 H -0.3578 0.4597 -0.0529 0.069 Uiso 1 8 e d . . .
H16 H -0.3964 0.4299 0.0999 0.080 Uiso 1 8 e d . . .
H17 H -0.5563 0.4291 0.0315 0.080 Uiso 1 8 e d . . .
H18 H -0.3838 0.3925 0.0329 0.080 Uiso 1 8 e d . . .
H19 H 0.6343 0.3100 0.0688 0.032 Uiso 1 8 e d . . .
H20 H 0.8210 0.3300 0.1822 0.035 Uiso 1 8 e d . . .
H21 H 0.7026 0.3082 0.3092 0.033 Uiso 1 8 e d . . .
H22 H 0.3994 0.2653 0.3193 0.028 Uiso 1 8 e d . . .
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
Zn N2 2.158(2) . ?
Zn N2 2.158(2) 2 ?
Zn S1 2.4151(9) 2 ?
Zn S1 2.4151(9) . ?
Zn S2 2.7313(8) 2 ?
Zn S2 2.7313(8) . ?
S1 C1 1.720(3) . ?
S2 C1 1.710(3) . ?
N1 C1 1.338(3) . ?
N1 C2 1.466(3) . ?
N1 C6 1.474(3) . ?
N2 C14 1.342(3) . ?
N2 C10 1.342(3) . ?
C2 C3 1.512(4) . ?
C3 C4 1.525(4) . ?
C4 C5 1.505(6) . ?
C6 C7 1.525(4) . ?
C7 C8 1.542(5) . ?
C8 C9 1.436(6) . ?
C10 C11 1.384(4) . ?
C11 C12 1.374(4) . ?
C12 C13 1.391(4) . ?
C13 C14 1.393(3) . ?
C14 C14 1.495(5) 2 ?
