#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/27/2012798.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_2012798
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  m421
_journal_page_last  m423
_publ_section_title
;
Diaquabis(1,3-propanediamine-\k^2^N,N')nickel(II) bis(sulfanilate)
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_publ_author_name
  'Kim, Chong-Hyeak'
  'Lee, Sueg-Geun'
_chemical_formula_moiety  'C6 H24 N4 Ni O2 2+ , 2C6 H6 N O3 S -'
_chemical_formula_sum  'C18 H36 N6 Ni O8 S2'
_chemical_formula_structural  '[Ni (C3 H10 N2)2 (H2 O)2] (C6 H6 N O3 S)2'
_chemical_formula_iupac  '[Ni (C3 H10 N2)2 (H2 O)2] (C6 H6 N O3 S)2'
_chemical_formula_weight  587.36
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y-1/2, z-1/2'
_cell_length_a  8.6079(12)
_cell_length_b  8.9177(11)
_cell_length_c  16.717(3)
_cell_angle_alpha  90
_cell_angle_beta  93.841(13)
_cell_angle_gamma  90
_cell_volume  1280.3(3)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.524
_exptl_crystal_density_meas  1.52
_diffrn_ambient_temperature  293(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
  Ni1 0.5000 0.5000 0.0000 0.02678(12) Uani d S 1 . . Ni
  O1W 0.64728(17) 0.44675(16) 0.10403(8) 0.0401(3) Uani d . 1 . . O
  H1WA 0.646(4) 0.495(3) 0.146(2) 0.067(9) Uiso d . 1 . . H
  H1WB 0.639(3) 0.363(4) 0.1222(16) 0.069(9) Uiso d . 1 . . H
  N10 0.35586(17) 0.31640(16) 0.02160(9) 0.0358(3) Uani d . 1 . . N
  H10A 0.3649 0.2498 -0.0183 0.043 Uiso calc R 1 . . H
  H10B 0.3933 0.2721 0.0673 0.043 Uiso calc R 1 . . H
  C11 0.1889(2) 0.3451(2) 0.02847(13) 0.0432(4) Uani d . 1 . . C
  H11A 0.1379 0.2519 0.0412 0.052 Uiso calc R 1 . . H
  H11B 0.1433 0.3799 -0.0228 0.052 Uiso calc R 1 . . H
  C12 0.1589(3) 0.4599(3) 0.09195(14) 0.0489(5) Uani d . 1 . . C
  H12A 0.2205 0.4341 0.1407 0.059 Uiso calc R 1 . . H
  H12B 0.0501 0.4550 0.1034 0.059 Uiso calc R 1 . . H
  C13 0.1971(2) 0.6197(2) 0.06876(12) 0.0431(4) Uani d . 1 . . C
  H13A 0.1473 0.6412 0.0162 0.052 Uiso calc R 1 . . H
  H13B 0.1546 0.6882 0.1068 0.052 Uiso calc R 1 . . H
  N20 0.36613(17) 0.64655(17) 0.06699(9) 0.0367(3) Uani d . 1 . . N
  H20A 0.4070 0.6453 0.1180 0.044 Uiso calc R 1 . . H
  H20B 0.3791 0.7399 0.0481 0.044 Uiso calc R 1 . . H
  S1 0.69591(5) 0.03898(5) 0.10808(2) 0.03117(13) Uani d . 1 . . S
  O1 0.65184(17) -0.11253(15) 0.12870(9) 0.0459(3) Uani d . 1 . . O
  O2 0.59833(15) 0.15130(15) 0.14451(8) 0.0415(3) Uani d . 1 . . O
  O3 0.70337(17) 0.05997(18) 0.02269(8) 0.0468(3) Uani d . 1 . . O
  C1 0.88643(19) 0.06886(18) 0.15185(9) 0.0304(3) Uani d . 1 . . C
  C2 0.9124(2) 0.1606(2) 0.21812(11) 0.0391(4) Uani d . 1 . . C
  H2A 0.8288 0.2081 0.2399 0.047 Uiso calc R 1 . . H
  C3 1.0614(2) 0.1822(2) 0.25222(11) 0.0399(4) Uani d . 1 . . C
  H3A 1.0770 0.2434 0.2971 0.048 Uiso calc R 1 . . H
  C4 1.1881(2) 0.11358(18) 0.22019(9) 0.0315(3) Uani d . 1 . . C
  C5 1.1618(2) 0.02138(19) 0.15309(11) 0.0345(4) Uani d . 1 . . C
  H5A 1.2452 -0.0258 0.1310 0.041 Uiso calc R 1 . . H
  C6 1.0128(2) -0.00019(18) 0.11942(10) 0.0335(4) Uani d . 1 . . C
  H6A 0.9967 -0.0615 0.0746 0.040 Uiso calc R 1 . . H
  N1 1.33816(17) 0.13562(18) 0.25594(9) 0.0380(3) Uani d . 1 . . N
  H1A 1.3518 0.1916 0.2977 0.046 Uiso calc R 1 . . H
  H1B 1.4167 0.0932 0.2361 0.046 Uiso calc R 1 . . 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
  Ni1 0.02931(17) 0.01929(17) 0.03119(17) 0.00093(9) -0.00198(11) -0.00145(9)
  O1W 0.0525(8) 0.0293(7) 0.0367(7) 0.0032(6) -0.0102(6) -0.0003(5)
  N10 0.0367(7) 0.0240(7) 0.0460(8) -0.0013(5) -0.0025(6) 0.0006(6)
  C11 0.0364(9) 0.0325(9) 0.0605(11) -0.0045(7) 0.0016(8) 0.0076(8)
  C12 0.0462(11) 0.0439(11) 0.0584(12) 0.0016(9) 0.0174(9) 0.0107(9)
  C13 0.0406(9) 0.0354(9) 0.0543(11) 0.0069(7) 0.0114(8) 0.0028(8)
  N20 0.0399(8) 0.0290(7) 0.0411(7) 0.0042(6) 0.0008(6) -0.0051(6)
  S1 0.0361(2) 0.0233(2) 0.0339(2) 0.00114(15) 0.00062(15) 0.00176(14)
  O1 0.0535(8) 0.0268(7) 0.0557(8) -0.0072(6) -0.0075(6) 0.0068(6)
  O2 0.0374(6) 0.0341(7) 0.0535(7) 0.0054(5) 0.0056(5) -0.0025(6)
  O3 0.0532(8) 0.0524(9) 0.0341(6) 0.0025(7) -0.0021(6) 0.0041(6)
  C1 0.0358(8) 0.0241(7) 0.0314(7) 0.0009(6) 0.0035(6) 0.0006(6)
  C2 0.0394(9) 0.0395(10) 0.0389(8) 0.0048(7) 0.0078(7) -0.0101(7)
  C3 0.0433(9) 0.0403(9) 0.0362(8) 0.0007(8) 0.0037(7) -0.0135(7)
  C4 0.0382(8) 0.0264(8) 0.0300(7) -0.0009(6) 0.0034(6) 0.0034(6)
  C5 0.0388(9) 0.0307(8) 0.0346(8) 0.0051(7) 0.0079(7) -0.0032(6)
  C6 0.0431(9) 0.0268(8) 0.0309(8) 0.0024(6) 0.0040(7) -0.0051(6)
  N1 0.0373(7) 0.0381(8) 0.0385(7) 0.0001(6) 0.0018(6) -0.0025(6)
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
  Ni1 N10 3_665 2.1002(14) no
  Ni1 N10 . 2.1002(14) yes
  Ni1 N20 3_665 2.1125(14) no
  Ni1 N20 . 2.1125(14) yes
  Ni1 O1W 3_665 2.1358(13) no
  Ni1 O1W . 2.1358(13) yes
  O1W H1WA . 0.83(3) no
  O1W H1WB . 0.81(3) no
  N10 C11 . 1.472(2) no
  N10 H10A . 0.9000 no
  N10 H10B . 0.9000 no
  C11 C12 . 1.509(3) no
  C11 H11A . 0.9700 no
  C11 H11B . 0.9700 no
  C12 C13 . 1.519(3) no
  C12 H12A . 0.9700 no
  C12 H12B . 0.9700 no
  C13 N20 . 1.477(2) no
  C13 H13A . 0.9700 no
  C13 H13B . 0.9700 no
  N20 H20A . 0.9000 no
  N20 H20B . 0.9000 no
  S1 O3 . 1.4454(13) yes
  S1 O1 . 1.4512(13) yes
  S1 O2 . 1.4656(13) yes
  S1 C1 . 1.7706(17) yes
  C1 C2 . 1.383(2) no
  C1 C6 . 1.391(2) no
  C2 C3 . 1.382(3) no
  C2 H2A . 0.9300 no
  C3 C4 . 1.389(2) no
  C3 H3A . 0.9300 no
  C4 C5 . 1.397(2) no
  C4 N1 . 1.400(2) no
  C5 C6 . 1.379(3) no
  C5 H5A . 0.9300 no
  C6 H6A . 0.9300 no
  N1 H1A . 0.8600 no
  N1 H1B . 0.8600 no
_cod_database_code 2012798