#------------------------------------------------------------------------------
#$Date: 2016-02-16 18:55:33 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176466 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/03/8100354.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_8100354
loop_
_publ_author_name
'Kameníček, Jiří'
'Pastorek, Richard'
'Cvek, Boris'
'Taraba, Jan'
_publ_section_title
;
Crystal structure of bis(dipentyldithiocarbamato)nickel(II), 
Ni(C₁₁H₂₂NS₂)₂
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              205
_journal_page_last               206
_journal_volume                  218
_journal_year                    2003
_chemical_formula_moiety         Ni(dpdtc)2
_chemical_formula_structural     'Ni(C11 H22 N S2)2'
_chemical_formula_sum            'C22 H44 N2 Ni S4'
_chemical_formula_weight         523.54
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 114.79(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.402(2)
_cell_length_b                   13.261(3)
_cell_length_c                   10.701(2)
_cell_measurement_temperature    120(2)
_cell_volume                     1340.1(5)
_diffrn_ambient_temperature      120(2)
_exptl_crystal_density_diffrn    1.297
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C22 H44 N2 Ni1 S4'
_cod_database_code               8100354
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'
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.5000 0.0000 0.0000 0.0440(2) Uani 1 d S . .
S1 S 0.48692(9) 0.09220(6) 0.16405(9) 0.0557(3) Uani 1 d . . .
S2 S 0.70451(10) 0.07592(6) 0.07825(8) 0.0493(2) Uani 1 d . . .
N1 N 0.7343(3) 0.18762(17) 0.2979(3) 0.0463(7) Uani 1 d . . .
C1 C 0.6544(3) 0.1286(2) 0.1962(3) 0.0460(8) Uani 1 d . . .
C10 C 0.6883(3) 0.2242(3) 0.4006(4) 0.0597(11) Uani 1 d . . .
H10B H 0.6094 0.1738 0.4050 0.050 Uiso 1 d R . .
H10A H 0.7829 0.2365 0.4811 0.050 Uiso 1 d R . .
C11 C 0.6396(8) 0.3263(5) 0.4172(9) 0.0478(17) Uani 0.50 d P . .
H11C H 0.6703 0.3770 0.3287 0.050 Uiso 0.50 d PR . .
H11B H 0.7167 0.3650 0.3861 0.050 Uiso 0.50 d PR . .
C11A C 0.6067(6) 0.3240(4) 0.3317(7) 0.0252(11) Uani 0.50 d P . .
H11A H 0.5175 0.3065 0.2384 0.050 Uiso 0.50 d PR . .
H11D H 0.6243 0.3668 0.2799 0.050 Uiso 0.50 d PR . .
C12 C 0.5596(7) 0.3669(5) 0.4406(6) 0.0410(15) Uani 0.50 d P . .
H12D H 0.6478 0.3632 0.5155 0.050 Uiso 0.50 d PR . .
H12A H 0.5665 0.3223 0.4991 0.050 Uiso 0.50 d PR . .
C12A C 0.5016(7) 0.3562(6) 0.3078(7) 0.0521(17) Uani 0.50 d P . .
H12C H 0.5141 0.4403 0.2858 0.050 Uiso 0.50 d PR . .
H12B H 0.4719 0.2861 0.3113 0.050 Uiso 0.50 d PR . .
C13 C 0.3772(8) 0.3265(6) 0.3434(7) 0.0538(17) Uani 0.50 d P . .
H13D H 0.2979 0.3851 0.3261 0.050 Uiso 0.50 d PR . .
H13C H 0.3741 0.2443 0.3331 0.050 Uiso 0.50 d PR . .
C13A C 0.4517(9) 0.4486(6) 0.3915(9) 0.064(2) Uani 0.50 d P . .
H13A H 0.4960 0.4937 0.3491 0.050 Uiso 0.50 d PR . .
H13B H 0.4422 0.3343 0.4513 0.050 Uiso 0.50 d PR . .
C14 C 0.2453(11) 0.3735(7) 0.2482(10) 0.064(3) Uani 0.50 d P . .
H14A H 0.4170 0.4094 0.3281 0.050 Uiso 0.50 d P . .
H14B H 0.2623 0.4124 0.1988 0.050 Uiso 0.50 d P . .
H14E H 0.1987 0.3593 0.1328 0.050 Uiso 0.50 d P . .
C14A C 0.3101(12) 0.4166(8) 0.2891(12) 0.078(3) Uani 0.50 d P . .
H14C H 0.2559 0.4711 0.2733 0.050 Uiso 0.50 d PR . .
H14D H 0.3393 0.3666 0.2359 0.050 Uiso 0.50 d PR . .
H14F H 0.1449 0.3475 0.2825 0.050 Uiso 0.50 d PR . .
C15 C 0.8785(3) 0.2106(2) 0.3182(3) 0.0457(8) Uani 1 d . . .
H15B H 0.9060 0.2762 0.3570 0.046 Uiso 1 d R . .
H15A H 0.8764 0.2098 0.2257 0.044 Uiso 1 d R . .
C16 C 0.9830(3) 0.1346(2) 0.4104(3) 0.0349(6) Uani 1 d . . .
H16B H 0.9874 0.1374 0.5052 0.040 Uiso 1 d R . .
H16A H 0.9492 0.0684 0.3614 0.049 Uiso 1 d R . .
C17 C 1.1298(3) 0.1534(2) 0.4214(3) 0.0402(7) Uani 1 d . . .
H17B H 1.1616 0.2272 0.4584 0.047 Uiso 1 d R . .
H17A H 1.1241 0.1512 0.3231 0.060 Uiso 1 d R . .
C18 C 1.2381(3) 0.0829(2) 0.5199(4) 0.0488(8) Uani 1 d . . .
H18B H 1.2428 0.0926 0.6104 0.046 Uiso 1 d R . .
H18A H 1.1964 0.0032 0.4640 0.090 Uiso 1 d R . .
C19 C 1.3848(4) 0.1014(3) 0.5291(5) 0.0743(13) Uani 1 d . . .
H19C H 1.4250 0.1640 0.5707 0.080 Uiso 1 d R . .
H19B H 1.3833 0.0966 0.4182 0.090 Uiso 1 d R . .
H19A H 1.4596 0.0454 0.5808 0.130 Uiso 1 d 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
Ni1 S2 2.1787(10) 3_655 ?
Ni1 S2 2.1787(10) . ?
Ni1 S1 2.1899(10) . ?
Ni1 S1 2.1899(10) 3_655 ?
S1 C1 1.698(4) . ?
S2 C1 1.704(4) . ?
N1 C1 1.315(4) . ?
N1 C10 1.454(5) . ?
N1 C15 1.454(4) . ?
C10 C11 1.482(8) . ?
C10 C11A 1.579(6) . ?
C11 C11A 0.833(7) . ?
C11 C12 1.105(9) . ?
C11 C12A 1.477(10) . ?
C11A C12A 1.099(8) . ?
C11A C12 1.549(7) . ?
C12 C12A 1.298(9) . ?
C12 C13A 1.489(8) . ?
C12 C13 1.821(10) . ?
C12A C13 1.546(10) . ?
C12A C13A 1.722(10) . ?
C13 C14A 1.383(12) . ?
C13 C14 1.462(12) . ?
C13 C13A 1.776(11) . ?
C13A C14A 1.483(14) . ?
C14 C14A 0.851(11) . ?
C15 C16 1.507(4) . ?
C16 C17 1.503(4) . ?
C17 C18 1.503(5) . ?
C18 C19 1.507(4) . ?
