#------------------------------------------------------------------------------
#$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2005342.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_2005342
_publ_section_title
;
Bis[methyl N^\b^-(4-dimethylaminophenylmethylene)dithiocarbazato]nickel(II)
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2150
_journal_page_last               2153
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Ni (C11 H14 N3 S2)2]'
_chemical_formula_sum            'C22 H28 N6 Ni S4'
_chemical_formula_weight         563.45
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1
_cell_angle_alpha                94.09(1)
_cell_angle_beta                 90.114(6)
_cell_angle_gamma                105.871(6)
_cell_formula_units_Z            2
_cell_length_a                   5.7712(3)
_cell_length_b                   10.513(1)
_cell_length_c                   21.633(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1259.0(2)
_exptl_crystal_density_diffrn    1.486
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2005342
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ni1 1 0.5000 0.5000 0.0000 0.0450(2)
S1a 1 0.3287(2) 0.66026(9) 0.00613(4) 0.0709(3)
S2a 1 0.1115(2) 0.76503(9) 0.11273(4) 0.0624(2)
N1a 1 0.3600(5) 0.5886(2) 0.12095(11) 0.0485(6)
N2a 1 0.4964(5) 0.5138(2) 0.08897(11) 0.0463(6)
N3a 1 0.7709(5) 0.4256(3) 0.38027(11) 0.0535(7)
C1a 1 0.2788(6) 0.6579(3) 0.08464(13) 0.0474(7)
C2a 1 0.6188(6) 0.4599(3) 0.12454(14) 0.0475(7)
C3a 1 0.6393(6) 0.4563(3) 0.19089(12) 0.0451(7)
C4a 1 0.7911(6) 0.3843(3) 0.21127(14) 0.0516(8)
C5a 1 0.8340(7) 0.3712(3) 0.27244(14) 0.0526(8)
C6a 1 0.7243(5) 0.4329(3) 0.31897(13) 0.0429(7)
C7a 1 0.5687(6) 0.5035(3) 0.29920(14) 0.0537(8)
C8a 1 0.5248(6) 0.5148(3) 0.23760(14) 0.0526(8)
C9a 1 0.9170(9) 0.3442(5) 0.3999(2) 0.0686(12)
C10a 1 0.6619(8) 0.4902(4) 0.4281(2) 0.0573(9)
C11a 1 0.1228(9) 0.7513(4) 0.1949(2) 0.0654(10)
Ni2 1 0.0000 0.0000 0.5000 0.0396(2)
S1b 1 -0.3322(2) -0.15275(8) 0.51329(4) 0.0576(2)
S2b 1 -0.7378(2) -0.26366(8) 0.42787(4) 0.0554(2)
N1b 1 -0.3343(4) -0.0945(2) 0.39488(10) 0.0435(6)
N2b 1 -0.1012(4) -0.0167(2) 0.41388(10) 0.0417(5)
N3b 1 -0.0760(5) 0.0920(3) 0.11335(11) 0.0541(7)
C1b 1 -0.4466(5) -0.1584(3) 0.43960(12) 0.0418(6)
C2b 1 0.0295(6) 0.0376(3) 0.36920(13) 0.0432(7)
C3b 1 -0.0146(5) 0.0405(3) 0.30361(12) 0.0407(6)
C4b 1 0.1792(6) 0.1117(3) 0.27022(13) 0.0462(7)
C5b 1 0.1627(6) 0.1273(3) 0.20794(14) 0.0490(7)
C6b 1 -0.0547(5) 0.0727(3) 0.17443(13) 0.0437(7)
C7b 1 -0.2474(6) 0.0001(3) 0.20747(14) 0.0537(8)
C8b 1 -0.2301(6) -0.0162(4) 0.26950(15) 0.0537(8)
C9b 1 0.1193(9) 0.1718(6) 0.0801(2) 0.0799(14)
C10b 1 -0.2877(9) 0.0211(6) 0.0769(2) 0.0764(12)
C11b 1 -0.7985(8) -0.2521(4) 0.3474(2) 0.0610(9)
H2a 1 0.7197(54) 0.4185(28) 0.1062(13) 0.046(8)
H4a 1 0.8660(63) 0.3442(32) 0.1807(16) 0.068(10)
H5a 1 0.9461(56) 0.3290(30) 0.2808(14) 0.050(9)
H7a 1 0.4900(64) 0.5440(33) 0.3274(16) 0.070(11)
H8a 1 0.4226(65) 0.5663(34) 0.2280(16) 0.070(11)
H9a 1 0.8368(80) 0.2606(44) 0.3915(21) 0.094(17)
H9b 1 0.9205(82) 0.3382(43) 0.4355(22) 0.094(15)
H9C 1 1.0706(95) 0.3593(46) 0.3753(23) 0.124(18)
H10a 1 0.6766(63) 0.5769(37) 0.4202(16) 0.066(11)
H10b 1 0.5067(82) 0.4610(40) 0.4309(20) 0.089(15)
H10C 1 0.7195(80) 0.4727(41) 0.4706(22) 0.106(15)
H11a 1 0.0681(79) 0.6613(46) 0.2033(19) 0.096(14)
H11b 1 0.0723(82) 0.8114(44) 0.2136(20) 0.095(15)
H11C 1 0.3012(105) 0.7672(50) 0.2098(25) 0.135(20)
H2b 1 0.1813(56) 0.0843(28) 0.3798(13) 0.044(8)
H4b 1 0.3364(59) 0.1523(29) 0.2901(14) 0.055(9)
H5b 1 0.2931(57) 0.1699(30) 0.1918(14) 0.049(9)
H7b 1 -0.3834(54) -0.0402(27) 0.1859(13) 0.042(8)
H8b 1 -0.3506(65) -0.0631(35) 0.2859(16) 0.068(11)
H9D 1 0.2233(85) 0.1408(41) 0.0751(21) 0.082(16)
H9E 1 0.0615(78) 0.1924(41) 0.0428(22) 0.101(15)
H9F 1 0.2079(111) 0.2693(59) 0.1094(28) 0.165(24)
H10D 1 -0.2772(70) 0.0570(37) 0.0335(19) 0.088(13)
H10E 1 -0.3068(81) -0.0636(45) 0.0757(21) 0.090(16)
H10F 1 -0.4165(90) 0.0321(46) 0.0955(22) 0.107(18)
H11D 1 -0.7838(63) -0.1736(37) 0.3377(16) 0.062(11)
H11E 1 -0.9682(95) -0.2854(42) 0.3420(21) 0.106(16)
H11F 1 -0.7059(113) -0.2966(60) 0.3250(27) 0.157(25)