#------------------------------------------------------------------------------
#$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012275.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_2012275
loop_
_publ_author_name
'Liu-Gonzalez, M.'
'Sanz-Ruiz, F.'
'Chuf\'an, Eduardo. E.'
'Pedregosa, Jose C.'
'Borras-Tortonda, Joaquin'
_publ_section_title
;
Bis(diethylenetriamine)nickel(II)
5-amino-1,3,4-thiadiazole-2-sulfonamidate chloride monohydrate
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              1132
_journal_page_last               1134
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac
'[Ni(C4 H13 N3 )2 ](C2 H3 N4 O2 S2 )Cl , H2 O'
_chemical_formula_moiety
'C8 H26 N6 Ni 2+ , C2 H3 N4 O2 S2 -  , Cl - , H2 O'
_chemical_formula_sum            'C10 H31 Cl N10 Ni O3 S2'
_chemical_formula_weight         497.73
_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(6)
_cell_angle_beta                 99.44(5)
_cell_angle_gamma                90.00(7)
_cell_formula_units_Z            4
_cell_length_a                   8.378(6)
_cell_length_b                   11.099(10)
_cell_length_c                   23.042(12)
_cell_measurement_temperature    293(2)
_cell_volume                     2114(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.567
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_refinement_flags' value 'd' changed to 'D' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (30 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2012275
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_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
Ni .40181(9) .30325(7) .84560(3) .0268(3) Uani 1 D 1 . . Ni
N11 .1522(7) .3011(6) .8507(3) .0459(15) Uani 1 D 1 . . N
H11A .1285 .3586 .8755 .071(10) Uiso 1 calc 1 R . H
H11B .0929 .3141 .8150 .071(10) Uiso 1 calc 1 R . H
N12 .4079(6) .1676(5) .9112(2) .0336(13) Uani 1 D 1 . . N
H12 .4530 .0995 .8990 .028(12) Uiso 1 calc 1 R . H
N13 .4679(7) .4136(5) .9208(2) .0423(15) Uani 1 D 1 . . N
H13A .5670 .4448 .9206 .071(10) Uiso 1 calc 1 R . H
H13B .3974 .4751 .9199 .075(11) Uiso 1 calc 1 R . H
C11 .1176(10) .1805(9) .8727(4) .070(3) Uani 1 D 1 . . C
H111 .0134 .1822 .8859 .076(7) Uiso 1 calc 1 R . H
H112 .1109 .1229 .8408 .076(7) Uiso 1 calc 1 R . H
C12 .2413(9) .1408(8) .9213(4) .056(2) Uani 1 D 1 . . C
H121 .2307 .0546 .9267 .076(7) Uiso 1 calc 1 R . H
H122 .2232 .1802 .9572 .076(7) Uiso 1 calc 1 R . H
C13 .5105(9) .2139(7) .9640(3) .0487(19) Uani 1 D 1 . . C
H131 .6232 .2085 .9593 .076(7) Uiso 1 calc 1 R . H
H132 .4956 .1653 .9977 .076(7) Uiso 1 calc 1 R . H
C14 .4681(10) .3432(7) .9744(3) .052(2) Uani 1 D 1 . . C
H141 .3621 .3470 .9861 .076(7) Uiso 1 calc 1 R . H
H142 .5463 .3766 1.0060 .076(7) Uiso 1 calc 1 R . H
N21 .3750(7) .1739(4) .7766(2) .0336(13) Uani 1 D 1 . . N
H21A .3576 .1007 .7913 .071(10) Uiso 1 calc 1 R . H
H21B .2885 .1929 .7496 .071(10) Uiso 1 calc 1 R . H
N22 .6447(6) .3024(5) .8293(3) .0367(13) Uani 1 D 1 . . N
H22 .7122 .2965 .8644 .028(12) Uiso 1 calc 1 R . H
N23 .3840(7) .4509(5) .7883(3) .0417(15) Uani 1 D 1 . . N
H23A .2967 .4417 .7602 .071(10) Uiso 1 calc 1 R . H
H23B .3703 .5186 .8084 .071(10) Uiso 1 calc 1 R . H
C21 .5194(9) .1697(6) .7487(3) .0458(19) Uani 1 D 1 . . C
H211 .5104 .2292 .7175 .076(7) Uiso 1 calc 1 R . H
H212 .5284 .0908 .7313 .076(7) Uiso 1 calc 1 R . H
C22 .6688(9) .1947(7) .7935(4) .0478(19) Uani 1 D 1 . . C
H221 .6925 .1254 .8191 .076(7) Uiso 1 calc 1 R . H
H222 .7605 .2079 .7734 .076(7) Uiso 1 calc 1 R . H
C23 .6735(9) .4190(7) .8024(4) .050(2) Uani 1 D 1 . . C
H231 .7637 .4110 .7811 .076(7) Uiso 1 calc 1 R . H
H232 .7030 .4783 .8332 .076(7) Uiso 1 calc 1 R . H
C24 .5278(11) .4632(7) .7609(3) .059(2) Uani 1 D 1 . . C
H241 .5427 .5471 .7512 .076(7) Uiso 1 calc 1 R . H
H242 .5147 .4168 .7248 .076(7) Uiso 1 calc 1 R . H
S3 .4583(2) -.16955(14) .82795(7) .0355(4) Uani 1 D 1 . . S
O31 .3478(6) -.0730(5) .8377(3) .0607(16) Uani 1 D 1 . . O
O32 .5118(7) -.1628(7) .7720(2) .083(2) Uani 1 D 1 . . O
N33 .4032(8) -.2958(5) .8401(3) .0537(18) Uani 1 D 1 D . N
H331 .346(17) -.274(15) .875(5) .23(8) Uiso 1 D 1 D . H
C41 .6403(7) -.1369(5) .8782(3) .0297(14) Uani 1 D 1 . . C
S4 .7967(2) -.23924(15) .88958(8) .0420(5) Uani 1 D 1 . . S
N41 .6663(7) -.0382(5) .9071(2) .0358(13) Uani 1 D 1 . . N
N42 .8190(6) -.0338(5) .9405(2) .0365(13) Uani 1 D 1 . . N
C42 .9014(8) -.1323(6) .9360(3) .0334(15) Uani 1 D 1 . . C
N5 1.0510(7) -.1509(5) .9644(3) .0522(18) Uani 1 D 1 . . N
H51 1.0990 -.0962 .9874 .062(18) Uiso 1 calc 1 R . H
H52 1.0997 -.2176 .9599 .062(18) Uiso 1 calc 1 R . H
Cl .1326(2) .58261(17) .91968(9) .0515(5) Uani 1 D 1 . . Cl
O6 .8403(9) .4150(7) .9406(3) .085(2) Uani 1 D 1 D . O
H61 .943(7) .444(11) .935(6) .14(3) Uiso 1 D 1 D . H
H62 .847(15) .437(11) .9807(18) .14(3) Uiso 1 D 1 D . 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
Ni .0324(5) .0197(4) .0267(4) .0026(3) .0000(3) -.0042(3)
N11 .034(3) .057(4) .045(4) .005(3) .001(3) -.008(3)
N12 .044(3) .030(3) .027(3) .002(2) .006(2) -.003(2)
N13 .046(3) .036(3) .042(3) .007(3) -.003(3) -.016(3)
C11 .054(5) .087(7) .072(6) -.024(5) .015(5) .003(6)
C12 .055(5) .062(5) .051(5) -.004(4) .013(4) .009(4)
C13 .056(5) .055(5) .032(4) .009(4) -.002(3) -.003(4)
C14 .064(5) .054(5) .036(4) .009(4) .000(4) -.019(4)
N21 .046(3) .026(3) .027(3) -.001(2) .003(2) -.003(2)
N22 .032(3) .035(3) .042(3) .004(2) .002(2) .004(3)
N23 .052(4) .027(3) .041(3) .000(3) -.011(3) .005(3)
C21 .067(5) .035(4) .041(4) .000(3) .025(4) -.015(3)
C22 .050(4) .039(4) .058(5) .008(3) .020(4) .002(4)
C23 .051(5) .044(4) .058(5) -.016(4) .016(4) .003(4)
C24 .095(7) .038(4) .042(5) .000(4) .006(4) .016(4)
S3 .0405(9) .0345(9) .0289(8) .0026(7) .0022(7) .0010(7)
O31 .061(3) .047(3) .066(4) .013(3) -.014(3) -.002(3)
O32 .069(4) .148(7) .031(3) -.032(4) .004(3) .002(4)
N33 .066(4) .030(3) .059(4) -.004(3) -.010(4) -.009(3)
C41 .037(4) .024(3) .029(3) -.001(3) .004(3) .000(3)
S4 .0468(10) .0301(9) .0444(10) .0071(8) -.0067(8) -.0144(8)
N41 .047(3) .027(3) .031(3) .002(2) -.001(2) -.007(2)
N42 .041(3) .025(3) .040(3) .003(2) -.004(3) -.010(2)
C42 .036(4) .032(4) .031(3) .001(3) .001(3) -.007(3)
N5 .048(4) .036(3) .064(4) .011(3) -.017(3) -.022(3)
Cl .0525(11) .0430(10) .0589(12) .0088(9) .0091(9) -.0080(9)
O6 .081(5) .108(6) .060(4) -.041(4) -.008(4) .001(4)
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
Ni N23 . 2.094(5) yes
Ni N11 . 2.114(6) yes
Ni N13 . 2.123(5) yes
Ni N21 . 2.126(5) yes
Ni N22 . 2.129(6) yes
Ni N12 . 2.129(5) yes
N11 C11 . 1.474(10) no
N11 H11A . .9000 no
N11 H11B . .9000 no
N12 C13 . 1.461(9) no
N12 C12 . 1.484(13) no
N12 H12 . .9100 no
N13 C14 . 1.465(10) no
N13 H13A . .9000 no
N13 H13B . .9000 no
C11 C12 . 1.463(12) no
C11 H111 . .9700 no
C11 H112 . .9700 no
C12 H121 . .9700 no
C12 H122 . .9700 no
C13 C14 . 1.507(10) no
C13 H131 . .9700 no
C13 H132 . .9700 no
C14 H141 . .9700 no
C14 H142 . .9700 no
N21 C21 . 1.463(12) no
N21 H21A . .9000 no
N21 H21B . .9000 no
N22 C23 . 1.472(8) no
N22 C22 . 1.484(9) no
N22 H22 . .9100 no
N23 C24 . 1.455(13) no
N23 H23A . .9000 no
N23 H23B . .9000 no
C21 C22 . 1.514(12) no
C21 H211 . .9700 no
C21 H212 . .9700 no
C22 H221 . .9700 no
C22 H222 . .9700 no
C23 C24 . 1.506(12) no
C23 H231 . .9700 no
C23 H232 . .9700 no
C24 H241 . .9700 no
C24 H242 . .9700 no
S3 O32 . 1.432(6) yes
S3 O31 . 1.459(7) yes
S3 N33 . 1.513(7) yes
S3 C41 . 1.792(10) yes
N33 H331 . 1.03(13) no
C41 N41 . 1.283(8) no
C41 S4 . 1.723(9) yes
S4 C42 . 1.738(7) no
N41 N42 . 1.383(11) yes
N42 C42 . 1.304(8) yes
C42 N5 . 1.333(11) no
N5 H51 . .8600 no
N5 H52 . .8600 no
O6 H61 . .95(8) no
O6 H62 . .95(6) no