#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202195.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_2202195
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  m260
_journal_page_last  m262
_publ_section_title
;
Aqua(azido)(dimethylglyoximato)(dimethylglyoxime)cobalt(III)
monohydrate
;
loop_
_publ_author_name
  'Dong, Zhi-Yong'
  'Liu, Xuan-Wen'
  'Wang, Xiao-Qing'
  'Wang, Ru-Ji'
  'Shen, Guang-Qiu'
_chemical_formula_moiety  'C8 H16 Co N7 O5, H2 O'
_chemical_formula_sum  'C8 H18 Co N7 O6'
_chemical_formula_iupac
  '[Co (N3) (H2 O1) (C2 H6 N2 O2) (C2 H8 N2 O2)], H2 O'
_chemical_formula_weight  367.22
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/n'
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'
_cell_length_a  7.6739(18)
_cell_length_b  17.515(4)
_cell_length_c  11.261(2)
_cell_angle_alpha  90.00
_cell_angle_beta  91.243(14)
_cell_angle_gamma  90.00
_cell_volume  1513.2(6)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.612
_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
  Co1 0.03698(7) 0.13454(3) 0.16493(4) 0.04133(18) Uani d . 1 . . Co
  O1 -0.0583(4) 0.29237(15) 0.1988(3) 0.0629(8) Uani d . 1 . . O
  H1F -0.1561 0.2553 0.2302 0.076 Uiso d R 1 . . H
  O2 0.3519(4) 0.07993(16) 0.0533(2) 0.0569(7) Uani d . 1 . . O
  H2A 0.2546 0.0301 0.0844 0.068 Uiso d R 1 . . H
  O3 -0.2602(4) 0.19309(15) 0.2768(3) 0.0560(7) Uani d . 1 . . O
  O4 0.1384(3) -0.01871(15) 0.1260(2) 0.0521(7) Uani d . 1 . . O
  O5 -0.0936(3) 0.13720(14) 0.0150(2) 0.0465(6) Uani d . 1 . . O
  H5A -0.0951 0.0864 -0.0392 0.056 Uiso d R 1 . . H
  H5B -0.0722 0.1807 -0.0452 0.056 Uiso d R 1 . . H
  N1 0.0612(4) 0.24297(17) 0.1568(3) 0.0483(8) Uani d . 1 . . N
  N2 0.2565(4) 0.14171(18) 0.0862(3) 0.0459(8) Uani d . 1 . . N
  N3 -0.1777(4) 0.13010(18) 0.2440(3) 0.0452(8) Uani d . 1 . . N
  N4 0.0155(4) 0.02748(17) 0.1692(3) 0.0430(7) Uani d . 1 . . N
  N5 0.1633(4) 0.13874(18) 0.3137(3) 0.0507(8) Uani d . 1 . . N
  N6 0.1613(5) 0.0866(2) 0.3842(3) 0.0583(9) Uani d . 1 . . N
  N7 0.1673(7) 0.0404(3) 0.4553(4) 0.1052(17) Uani d . 1 . . N
  C1 0.2388(7) 0.3530(2) 0.0999(4) 0.0745(14) Uani d . 1 . . C
  H1A 0.1449 0.3818 0.1326 0.112 Uiso calc R 1 . . H
  H1B 0.2507 0.3660 0.0176 0.112 Uiso calc R 1 . . H
  H1C 0.3452 0.3648 0.1424 0.112 Uiso calc R 1 . . H
  C2 0.2012(6) 0.2697(2) 0.1108(3) 0.0510(10) Uani d . 1 . . C
  C3 0.3186(5) 0.2091(2) 0.0694(3) 0.0498(10) Uani d . 1 . . C
  C4 0.4918(6) 0.2240(3) 0.0167(4) 0.0674(13) Uani d . 1 . . C
  H4A 0.5451 0.1764 -0.0042 0.101 Uiso calc R 1 . . H
  H4B 0.5650 0.2503 0.0735 0.101 Uiso calc R 1 . . H
  H4C 0.4767 0.2550 -0.0531 0.101 Uiso calc R 1 . . H
  C5 -0.4121(5) 0.0458(3) 0.3129(4) 0.0607(11) Uani d . 1 . . C
  H5C -0.4670 0.0929 0.3344 0.091 Uiso calc R 1 . . H
  H5D -0.3954 0.0147 0.3825 0.091 Uiso calc R 1 . . H
  H5E -0.4848 0.0192 0.2562 0.091 Uiso calc R 1 . . H
  C6 -0.2405(5) 0.0621(2) 0.2599(3) 0.0472(9) Uani d . 1 . . C
  C7 -0.1262(5) 0.0013(2) 0.2175(3) 0.0456(9) Uani d . 1 . . C
  C8 -0.1677(6) -0.0815(2) 0.2305(4) 0.0607(11) Uani d . 1 . . C
  H8A -0.0760 -0.1115 0.1974 0.091 Uiso calc R 1 . . H
  H8B -0.2756 -0.0927 0.1894 0.091 Uiso calc R 1 . . H
  H8C -0.1782 -0.0937 0.3132 0.091 Uiso calc R 1 . . H
  O1W 0.4305(4) 0.24869(17) 0.3647(3) 0.0701(9) Uani d . 1 . . O
  H1D 0.3396 0.2100 0.3667 0.084 Uiso d R 1 . . H
  H1E 0.5334 0.2184 0.3410 0.084 Uiso d 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
  Co1 0.0382(3) 0.0401(3) 0.0456(3) 0.0002(2) 0.0000(2) -0.0012(2)
  O1 0.067(2) 0.0441(16) 0.078(2) 0.0101(15) 0.0086(16) -0.0062(15)
  O2 0.0477(16) 0.0617(18) 0.0617(17) 0.0110(14) 0.0074(14) -0.0011(14)
  O3 0.0479(16) 0.0512(16) 0.0694(18) 0.0106(14) 0.0118(14) -0.0079(14)
  O4 0.0496(16) 0.0444(15) 0.0623(17) 0.0050(13) 0.0033(13) -0.0067(13)
  O5 0.0502(15) 0.0447(14) 0.0443(14) 0.0004(13) -0.0057(12) 0.0005(12)
  N1 0.052(2) 0.0382(17) 0.0543(19) 0.0004(16) -0.0014(16) -0.0002(15)
  N2 0.0415(18) 0.0509(19) 0.0454(17) 0.0006(16) -0.0010(14) 0.0021(15)
  N3 0.0418(18) 0.0477(18) 0.0461(17) 0.0002(16) -0.0006(14) 0.0000(15)
  N4 0.0411(18) 0.0423(17) 0.0453(17) 0.0001(15) -0.0041(14) -0.0032(14)
  N5 0.053(2) 0.0477(19) 0.0510(19) -0.0040(17) -0.0077(16) 0.0004(16)
  N6 0.056(2) 0.062(2) 0.057(2) -0.0036(19) -0.0022(18) -0.003(2)
  N7 0.140(5) 0.100(4) 0.074(3) -0.024(3) -0.025(3) 0.036(3)
  C1 0.089(4) 0.042(2) 0.092(4) -0.016(2) -0.003(3) 0.010(2)
  C2 0.056(3) 0.045(2) 0.052(2) -0.008(2) -0.010(2) 0.0029(18)
  C3 0.044(2) 0.061(3) 0.044(2) -0.008(2) -0.0099(18) 0.0084(19)
  C4 0.048(3) 0.085(3) 0.069(3) -0.009(2) 0.005(2) 0.015(3)
  C5 0.046(2) 0.070(3) 0.066(3) -0.003(2) 0.003(2) 0.003(2)
  C6 0.045(2) 0.054(2) 0.043(2) -0.002(2) -0.0030(17) 0.0044(18)
  C7 0.047(2) 0.047(2) 0.043(2) -0.0014(19) -0.0061(18) 0.0004(18)
  C8 0.073(3) 0.049(2) 0.061(3) -0.010(2) 0.003(2) 0.003(2)
  O1W 0.0538(19) 0.0640(19) 0.093(2) -0.0060(15) 0.0054(16) -0.0280(17)
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
  Co1 N4 . 1.883(3) yes
  Co1 N3 . 1.891(3) yes
  Co1 N1 . 1.911(3) yes
  Co1 N5 . 1.919(3) yes
  Co1 N2 . 1.924(3) yes
  Co1 O5 . 1.945(2) yes
  O1 N1 . 1.354(4) yes
  O2 N2 . 1.362(4) yes
  O3 N3 . 1.328(4) yes
  O4 N4 . 1.342(4) yes
  N1 C2 . 1.290(5) yes
  N2 C3 . 1.288(5) yes
  N3 C6 . 1.298(5) yes
  N4 C7 . 1.309(5) yes
  N5 N6 . 1.210(4) yes
  N6 N7 . 1.139(5) yes
  C1 C2 . 1.493(5) no
  C2 C3 . 1.475(6) no
  C3 C4 . 1.490(6) no
  C5 C6 . 1.486(5) no
  C6 C7 . 1.467(5) no
  C7 C8 . 1.493(5) no