#------------------------------------------------------------------------------
#$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2013230.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_2013230
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2003
_journal_volume  59
_journal_page_first  m58
_journal_page_last  m60
_publ_section_title
;
The Co^III^-C bond in
(1-thia-4,7-diazacyclodecyl-\k^3^N^4^,N^7^,C^10^)(1,4,7-triazacyclononane-
\k^3^N^1^,N^4^,N^7^)cobalt(III) dithionate hydrate
;
loop_
_publ_author_name
  'Harris, Pernille'
  'Kofod, Pauli'
  'Song, Yong Sheng'
  'Larsen, Erik'
_chemical_formula_moiety  'C13 H30 Co N5 S 2+ , S2 O6 2- , H2 O'
_chemical_formula_sum  'C13 H32 Co N5 O7 S3'
_chemical_formula_iupac  '[Co (C6 H15 N3) (C7 H15 N2 S)] S2 O6 , H2 O'
_chemical_formula_weight  525.54
_symmetry_cell_setting  'triclinic'
_symmetry_space_group_name_H-M  'P -1'
_symmetry_space_group_name_HALL  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  7.837(2)
_cell_length_b  9.135(2)
_cell_length_c  15.649(3)
_cell_angle_alpha  89.65(2)
_cell_angle_beta  76.04(2)
_cell_angle_gamma  66.99(2)
_cell_volume  995.8(4)
_cell_formula_units_Z  2
_cell_measurement_temperature  122(2)
_exptl_crystal_density_diffrn  1.753
_diffrn_ambient_temperature  122(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
  Co 0.02824(2) 0.32651(2) 0.242059(11) 0.00683(4) Uani d . 1 . . Co
  N12 -0.03313(16) 0.40556(13) 0.36726(7) 0.01056(18) Uani d . 1 . . N
  H12 -0.014(3) 0.330(2) 0.3980(14) 0.016 Uiso d . 1 . . H
  C27 -0.05690(18) 0.14963(15) 0.27342(8) 0.0097(2) Uani d . 1 . . C
  H27 -0.128(3) 0.176(2) 0.3322(13) 0.012 Uiso d . 1 . . H
  N22 0.10587(15) 0.25574(13) 0.11274(7) 0.00914(17) Uani d . 1 . . N
  H22 0.131(3) 0.333(2) 0.0872(13) 0.014 Uiso d . 1 . . H
  N11 -0.23341(16) 0.48668(13) 0.24658(8) 0.01131(19) Uani d . 1 . . N
  H11 -0.285(3) 0.454(2) 0.2094(14) 0.017 Uiso d . 1 . . H
  N13 0.10608(17) 0.51874(14) 0.21715(8) 0.01139(19) Uani d . 1 . . N
  H13 0.214(3) 0.497(2) 0.1830(14) 0.017 Uiso d . 1 . . H
  S1 -0.22609(5) 0.13561(4) 0.21806(2) 0.01297(6) Uani d . 1 . . S
  C12 -0.2403(2) 0.51656(17) 0.40187(9) 0.0144(2) Uani d . 1 . . C
  H12A -0.253(3) 0.628(2) 0.4065(13) 0.017 Uiso d . 1 . . H
  H12B -0.291(3) 0.486(2) 0.4579(14) 0.017 Uiso d . 1 . . H
  C15 0.0967(2) 0.48531(16) 0.37506(9) 0.0138(2) Uani d . 1 . . C
  H15A 0.226(3) 0.400(2) 0.3698(13) 0.017 Uiso d . 1 . . H
  H15B 0.053(3) 0.548(2) 0.4295(14) 0.017 Uiso d . 1 . . H
  C22 0.29566(18) 0.11724(16) 0.08842(9) 0.0114(2) Uani d . 1 . . C
  H22A 0.365(3) 0.117(2) 0.0270(13) 0.014 Uiso d . 1 . . H
  H22B 0.279(3) 0.019(2) 0.0911(13) 0.014 Uiso d . 1 . . H
  C25 -0.03107(19) 0.23164(16) 0.06829(8) 0.0109(2) Uani d . 1 . . C
  H25A 0.033(3) 0.202(2) 0.0060(13) 0.013 Uiso d . 1 . . H
  H25B -0.130(3) 0.325(2) 0.0739(13) 0.013 Uiso d . 1 . . H
  C11 -0.35324(19) 0.50114(17) 0.33893(9) 0.0143(2) Uani d . 1 . . C
  H11A -0.382(3) 0.409(3) 0.3425(13) 0.017 Uiso d . 1 . . H
  H11B -0.475(3) 0.596(2) 0.3482(14) 0.017 Uiso d . 1 . . H
  C13 -0.2346(2) 0.64606(16) 0.22203(10) 0.0141(2) Uani d . 1 . . C
  H13A -0.281(3) 0.717(2) 0.2744(14) 0.017 Uiso d . 1 . . H
  H13B -0.322(3) 0.693(2) 0.1857(14) 0.017 Uiso d . 1 . . H
  C14 -0.0350(2) 0.62874(16) 0.17261(9) 0.0143(2) Uani d . 1 . . C
  H14A -0.030(3) 0.735(2) 0.1693(14) 0.017 Uiso d . 1 . . H
  H14B -0.005(3) 0.586(2) 0.1124(14) 0.017 Uiso d . 1 . . H
  N21 0.28881(16) 0.17096(13) 0.24274(8) 0.01060(18) Uani d . 1 . . N
  H21 0.347(3) 0.206(2) 0.2716(13) 0.016 Uiso d . 1 . . H
  C26 -0.0939(2) 0.10036(17) 0.10315(9) 0.0127(2) Uani d . 1 . . C
  H26A 0.013(3) -0.001(2) 0.0909(13) 0.015 Uiso d . 1 . . H
  H26B -0.183(3) 0.093(2) 0.0717(13) 0.015 Uiso d . 1 . . H
  C23 0.2751(2) 0.03044(16) 0.28864(9) 0.0135(2) Uani d . 1 . . C
  H23A 0.245(3) 0.062(2) 0.3518(13) 0.016 Uiso d . 1 . . H
  H23B 0.397(3) -0.056(2) 0.2719(13) 0.016 Uiso d . 1 . . H
  C24 0.1188(2) -0.00767(16) 0.26608(9) 0.0128(2) Uani d . 1 . . C
  H24A 0.163(3) -0.068(2) 0.2062(14) 0.015 Uiso d . 1 . . H
  H24B 0.085(3) -0.078(2) 0.3100(13) 0.015 Uiso d . 1 . . H
  C21 0.41027(18) 0.13130(16) 0.14993(9) 0.0121(2) Uani d . 1 . . C
  H21A 0.450(3) 0.215(2) 0.1351(13) 0.015 Uiso d . 1 . . H
  H21B 0.526(3) 0.030(2) 0.1431(13) 0.015 Uiso d . 1 . . H
  C16 0.1001(2) 0.59590(16) 0.30222(10) 0.0139(2) Uani d . 1 . . C
  H16A -0.011(3) 0.692(2) 0.3164(13) 0.017 Uiso d . 1 . . H
  H16B 0.216(3) 0.620(2) 0.2932(13) 0.017 Uiso d . 1 . . H
  S2 -0.41901(5) 0.06142(4) 0.46381(2) 0.01131(6) Uani d . 1 . . S
  S3 0.50546(5) 0.58303(4) 0.04624(2) 0.01084(6) Uani d . 1 . . S
  O1 -0.24469(15) -0.06625(13) 0.41176(7) 0.01699(19) Uani d . 1 . . O
  O2 -0.38524(16) 0.14718(13) 0.53215(8) 0.0181(2) Uani d . 1 . . O
  O3 -0.53934(16) 0.16539(13) 0.41216(7) 0.0182(2) Uani d . 1 . . O
  O4 0.69292(15) 0.58814(13) 0.01147(7) 0.01649(19) Uani d . 1 . . O
  O5 0.49037(15) 0.50972(13) 0.12947(7) 0.01533(19) Uani d . 1 . . O
  O6 0.34434(17) 0.73161(13) 0.04632(8) 0.0201(2) Uani d . 1 . . O
  O7 0.04974(18) -0.19943(15) 0.49732(8) 0.0202(2) Uani d . 1 . . O
  H7A 0.130(4) -0.173(3) 0.4856(16) 0.030 Uiso d . 1 . . H
  H7B -0.034(4) -0.143(3) 0.4745(16) 0.030 Uiso d . 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
  Co 0.00656(7) 0.00609(7) 0.00751(7) -0.00213(5) -0.00192(5) 0.00005(5)
  N12 0.0117(5) 0.0094(4) 0.0106(4) -0.0040(4) -0.0033(4) 0.0001(3)
  C27 0.0113(5) 0.0097(5) 0.0096(5) -0.0057(4) -0.0030(4) 0.0008(4)
  N22 0.0085(4) 0.0083(4) 0.0098(4) -0.0029(3) -0.0015(3) 0.0005(3)
  N11 0.0096(4) 0.0107(5) 0.0123(5) -0.0021(4) -0.0037(4) -0.0008(4)
  N13 0.0118(5) 0.0101(4) 0.0118(5) -0.0047(4) -0.0016(4) 0.0003(4)
  S1 0.01221(13) 0.01796(15) 0.01152(13) -0.00915(12) -0.00271(11) 0.00018(11)
  C12 0.0124(5) 0.0153(6) 0.0118(5) -0.0030(5) -0.0007(4) -0.0022(4)
  C15 0.0167(6) 0.0118(5) 0.0152(6) -0.0065(5) -0.0071(5) -0.0005(4)
  C22 0.0087(5) 0.0099(5) 0.0126(5) -0.0016(4) -0.0009(4) -0.0018(4)
  C25 0.0124(5) 0.0110(5) 0.0090(5) -0.0038(4) -0.0037(4) 0.0009(4)
  C11 0.0100(5) 0.0159(6) 0.0134(5) -0.0028(4) -0.0007(4) -0.0023(4)
  C13 0.0143(6) 0.0098(5) 0.0158(6) -0.0012(4) -0.0061(5) 0.0011(4)
  C14 0.0180(6) 0.0096(5) 0.0142(6) -0.0044(5) -0.0044(5) 0.0034(4)
  N21 0.0098(4) 0.0102(4) 0.0121(5) -0.0036(4) -0.0040(4) 0.0006(4)
  C26 0.0127(5) 0.0159(6) 0.0110(5) -0.0071(5) -0.0033(4) -0.0010(4)
  C23 0.0139(6) 0.0109(5) 0.0160(6) -0.0034(4) -0.0067(5) 0.0042(4)
  C24 0.0159(6) 0.0098(5) 0.0135(5) -0.0057(4) -0.0045(4) 0.0023(4)
  C21 0.0077(5) 0.0117(5) 0.0155(6) -0.0030(4) -0.0016(4) -0.0008(4)
  C16 0.0160(6) 0.0106(5) 0.0169(6) -0.0069(5) -0.0046(5) -0.0013(4)
  S2 0.00917(12) 0.01120(13) 0.01260(13) -0.00366(10) -0.00184(10) 0.00178(10)
  S3 0.01060(13) 0.01036(13) 0.01167(13) -0.00382(10) -0.00374(10) 0.00152(10)
  O1 0.0120(4) 0.0174(5) 0.0164(5) -0.0033(4) 0.0012(4) -0.0003(4)
  O2 0.0175(5) 0.0191(5) 0.0203(5) -0.0098(4) -0.0052(4) -0.0017(4)
  O3 0.0173(5) 0.0180(5) 0.0193(5) -0.0056(4) -0.0074(4) 0.0083(4)
  O4 0.0157(5) 0.0199(5) 0.0179(5) -0.0115(4) -0.0042(4) 0.0051(4)
  O5 0.0150(4) 0.0220(5) 0.0111(4) -0.0091(4) -0.0044(3) 0.0041(4)
  O6 0.0202(5) 0.0110(4) 0.0252(5) 0.0005(4) -0.0105(4) -0.0016(4)
  O7 0.0220(5) 0.0228(5) 0.0239(6) -0.0141(5) -0.0119(5) 0.0109(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
  Co N12 . 1.9705(12) yes
  Co N21 . 1.9827(13) yes
  Co N11 . 1.9840(13) yes
  Co C27 . 1.9930(13) yes
  Co N22 . 1.9995(12) yes
  Co N13 . 2.0790(12) yes
  N12 C15 . 1.4907(18) yes
  N12 C12 . 1.5009(19) yes
  N12 H12 . 0.83(2) no
  C27 C24 . 1.5338(19) yes
  C27 S1 . 1.7926(13) yes
  C27 H27 . 0.930(19) no
  N22 C22 . 1.4898(17) yes
  N22 C25 . 1.4936(17) yes
  N22 H22 . 0.87(2) no
  N11 C11 . 1.4962(19) yes
  N11 C13 . 1.5006(18) yes
  N11 H11 . 0.90(2) no
  N13 C14 . 1.4875(18) yes
  N13 C16 . 1.4922(18) yes
  N13 H13 . 0.83(2) no
  S1 C26 . 1.8050(15) yes
  C12 C11 . 1.514(2) yes
  C12 H12A . 0.98(2) no
  C12 H12B . 0.96(2) no
  C15 C16 . 1.521(2) yes
  C15 H15A . 0.99(2) no
  C15 H15B . 0.94(2) no
  C22 C21 . 1.5029(19) yes
  C22 H22A . 0.99(2) no
  C22 H22B . 0.95(2) no
  C25 C26 . 1.5172(19) yes
  C25 H25A . 0.97(2) no
  C25 H25B . 0.89(2) no
  C11 H11A . 0.95(2) no
  C11 H11B . 0.98(2) no
  C13 C14 . 1.514(2) yes
  C13 H13A . 0.95(2) no
  C13 H13B . 0.96(2) no
  C14 H14A . 0.98(2) no
  C14 H14B . 0.96(2) no
  N21 C21 . 1.4889(18) yes
  N21 C23 . 1.4950(18) yes
  N21 H21 . 0.85(2) no
  C26 H26A . 0.96(2) no
  C26 H26B . 0.97(2) no
  C23 C24 . 1.513(2) yes
  C23 H23A . 0.98(2) no
  C23 H23B . 0.95(2) no
  C24 H24A . 1.00(2) no
  C24 H24B . 1.00(2) no
  C21 H21A . 0.94(2) no
  C21 H21B . 0.99(2) no
  C16 H16A . 0.94(2) no
  C16 H16B . 0.99(2) no
  S2 O3 . 1.4501(12) no
  S2 O1 . 1.4557(12) no
  S2 O2 . 1.4615(12) no
  S2 S2 2_456 2.1349(8) no
  S3 O6 . 1.4477(12) no
  S3 O4 . 1.4575(12) no
  S3 O5 . 1.4614(11) no
  S3 S3 2_665 2.1427(8) no
  O7 H7A . 0.75(3) no
  O7 H7B . 0.82(3) no
_cod_database_code 2013230