#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200304.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_2200304
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  m239
_journal_page_last  m241
_publ_section_title
;
(Carbonato-O,O')bis(1,2-ethanediamine-N,N')cobalt(III) nitrate monohydrate
;
loop_
_publ_author_name
  '  Alan Hazell  '
  '  Josua Jepsen  '
_chemical_formula_moiety  'C5 H16 Co N4 O3 1+, N O3 1-, H2 O'
_chemical_formula_sum  'C5 H18 Co1 N5 O7'
_chemical_formula_iupac  '[Co (C O3) (C2 H8 N2)2] (N O3), H2 O'
_chemical_formula_weight  319.18
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
loop_
_symmetry_equiv_pos_as_xyz
  '+x,+y,+z'
  '1/2-x,1/2+y,1/2-z'
  '-x,-y,-z'
  '1/2+x,1/2-y,1/2+z'
_cell_length_a  9.407(2)
_cell_length_b  23.121(4)
_cell_length_c  11.604(2)
_cell_angle_alpha  90.0
_cell_angle_beta  107.315(3)
_cell_angle_gamma  90.0
_cell_volume  2409.5(8)
_cell_formula_units_Z  8
_cell_measurement_temperature  120
_exptl_crystal_density_diffrn  1.760
_diffrn_ambient_temperature  120
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_type_symbol
  Co1  .21545(2)  .091637(9)  .34758(2)  .01110(10)
  Uij Co
  Co2  .60378(2)  .158031(9)  .73772(2)  .01090(10)
  Uij Co
  O1  .24770(10)
  .00982(5)  .33300(10)
  .0141(6) Uij O
  O2  .28500(10)
  .05515(5)  .50380(10)
  .0134(6) Uij O
  O3  .33380(10)
  -.04091(5)  .50650(10)
  .0182(6) Uij O
  O4  .44470(10)
  .19034(5)  .60780(10)
  .0151(6) Uij O
  O5  .62100(10)
  .24047(5)  .72920(10)
  .0148(6) Uij O
  O6  .44110(10)
  .28841(5)  .58910(10)
  .0186(6) Uij O
  O7  -.1660(2)  .06341(6)  .08320(10)
  .0284(8) Uij O
  O8  -.1492(2)  -.02917(6)  .11730(10)
  .0331(9) Uij O
  O9  -.1915(2)  .00352(6)  -.06490(10)
  .0294(8) Uij O
  O10  .7762(2)  .24935(7)  .47230(10)
  .0335(9) Uij O
  O11  .5579(2)  .22005(7)  .3666(2)  .0428(11) Uij O
  O12  .6987(2)  .26640(6)  .28040(10)
  .0264(8) Uij O
  O13  .6485(2)  .18704(7)  .08860(10)
  .0279(8) Uij O
  O14  -.0651(2)  -.04316(7)  .37610(10)
  .0340(9) Uij O
  N1  .1573(2)  .11235(6)  .17670(10)
  .0157(7) Uij N
  N2  .4194(2)  .10626(6)  .34590(10)
  .0163(7) Uij N
  N3  .1920(2)  .16890(6)  .40430(10)
  .0143(7) Uij N
  N4  .0075(2)  .07932(6)  .34240(10)
  .0156(7) Uij N
  N5  .5468(2)  .07648(6)  .72260(10)
  .0136(7) Uij N
  N6  .4769(2)  .16486(6)  .84340(10)
  .0158(7) Uij N
  N7  .7837(2)  .14470(6)  .87060(10)
  .0151(7) Uij N
  N8  .7297(2)  .15033(6)  .63170(10)
  .0148(7) Uij N
  C5  .2915(2)  .00460(7)  .45100(10)
  .0133(8) Uij C
  C10  .4984(2)  .24260(7)  .63780(10)
  .0145(8) Uij C
  N9  -.1687(2)  .01233(6)  .04570(10)
  .0183(8) Uij N
  N10  .6783(2)  .24510(6)  .37390(10)
  .0201(8) Uij N
  C1  .2870(2)  .13786(8)  .1465(2)  .0198(9) Uij C
  C2  .4223(2)  .10469(8)  .2184(2)  .0203(9) Uij C
  C3  .0663(2)  .16799(7)  .4570(2)  .0195(9) Uij C
  C4  -.0584(2)  .13401(8)  .3712(2)  .0199(9) Uij C
  C6  .4719(2)  .06145(7)  .8151(2)  .0193(9) Uij C
  C7  .3789(2)  .11331(8)  .8253(2)  .0202(9) Uij C
  C8  .9069(2)  .12641(8)  .8219(2)  .0207(9) Uij C
  C9  .8867(2)  .15895(8)  .7056(2)  .0210(9) Uij C
  HO13a  .6323  .21247  .1427  .0400 Uiso H
  HO13b  .7446  .19530  .0935  .0400 Uiso H
  HO14a  -.1008  -.03625  .2966  .0400 Uiso H
  HO14b  -.1548  -.04272  .3891  .0400 Uiso H
  HN1a  .0786  .13979  .1604  .0189 Uiso H
  HN1b  .1247  .07871  .1292  .0189 Uiso H
  HN2a  .4838  .07733  .3914  .0195 Uiso H
  HN2b  .4510  .14318  .3798  .0195 Uiso H
  HN3a  .1712  .19535  .3387  .0172 Uiso H
  HN3b  .2808  .18027  .4640  .0172 Uiso H
  HN4a  .0033  .05057  .3998  .0187 Uiso H
  HN4b  -.0477  .06677  .2639  .0187 Uiso H
  HN5a  .6333  .05325  .7344  .0164 Uiso H
  HN5b  .4805  .06958  .6443  .0164 Uiso H
  HN6a  .4179  .19887  .8238  .0190 Uiso H
  HN6b  .5369  .16672  .9252  .0190 Uiso H
  HN7a  .7658  .11517  .9215  .0181 Uiso H
  HN7b  .8112  .17936  .9157  .0181 Uiso H
  HN8a  .7029  .17872  .5698  .0178 Uiso H
  HN8b  .7179  .11289  .5965  .0178 Uiso H
  H1a  .2970  .17762  .1680  .0237 Uiso H
  H1b  .2746  .13399  .0625  .0237 Uiso H
  H2a  .4178  .06589  .1907  .0243 Uiso H
  H2b  .5105  .12251  .2116  .0243 Uiso H
  H3a  .0343  .20632  .4651  .0234 Uiso H
  H3b  .0963  .14981  .5339  .0234 Uiso H
  H4a  -.1333  .12559  .4085  .0240 Uiso H
  H4b  -.1005  .15562  .2995  .0240 Uiso H
  H6a  .5438  .05379  .8904  .0232 Uiso H
  H6b  .4102  .02845  .7902  .0232 Uiso H
  H7a  .2984  .11752  .7534  .0243 Uiso H
  H7b  .3411  .10872  .8921  .0243 Uiso H
  H8a  .9016  .08594  .8071  .0249 Uiso H
  H8b 1.0005  .13567  .8779  .0249 Uiso H
  H9a  .9062  .19892  .7217  .0252 Uiso H
  H9b  .9523  .14415  .6644  .0252 Uiso 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  .01260(10)
  .00880(10)
  .01110(10)
  .00050(10)
  .00250(10)
  .00010(10)
  Co2  .01250(10)
  .00900(10)
  .01090(10)
  .00080(10)
  .00290(10)
  -.00100(10)
  O1  .0182(6)  .0107(5)  .0136(5)  .0013(4)  .0049(4)  -.0012(4)
  O2  .0168(5)  .0096(5)  .0132(5)  .0010(4)  .0036(4)  -.0002(4)
  O3  .0222(6)  .0108(5)  .0199(6)  .0032(4)  .0038(5)  .0025(4)
  O4  .0164(5)  .0109(5)  .0148(5)  -.0012(4)  .0000(4)  -.0006(4)
  O5  .0163(6)  .0098(5)  .0162(6)  .0003(4)  .0017(4)  -.0018(4)
  O6  .0201(6)  .0125(5)  .0210(6)  .0029(5)  .0027(5)  .0031(4)
  O7  .0436(9)  .0172(6)  .0206(7)  -.0013(6)  .0035(6)  -.0049(5)
  O8  .0375(8)  .0268(7)  .0389(9)  .0076(6)  .0174(7)  .0175(6)
  O9  .0392(8)  .0249(7)  .0200(7)  .0018(6)  .0027(6)  -.0064(5)
  O10  .0430(9)  .0328(8)  .0208(7)  .0048(7)  .0036(6)  .0017(6)
  O11  .0410(9)  .0319(8)  .0608(11)  -.0179(7)  .0234(8)  .0057(8)
  O12  .0316(7)  .0289(7)  .0201(7)  -.0074(6)  .0098(6)  .0031(5)
  O13  .0239(7)  .0365(8)  .0232(7)  -.0048(6)  .0068(6)  -.0082(6)
  O14  .0358(8)  .0348(8)  .0348(8)  -.0022(7)  .0156(7)  .0017(7)
  N1  .0179(7)  .0144(6)  .0138(7)  .0021(5)  .0032(5)  .0003(5)
  N2  .0155(6)  .0138(6)  .0186(7)  -.0003(5)  .0037(5)  .0023(5)
  N3  .0179(7)  .0101(6)  .0133(6)  .0010(5)  .0021(5)  -.0001(5)
  N4  .0154(6)  .0147(6)  .0160(7)  -.0001(5)  .0038(5)  -.0020(5)
  N5  .0155(6)  .0111(6)  .0147(6)  .0000(5)  .0052(5)  -.0003(5)
  N6  .0167(7)  .0149(7)  .0161(7)  .0014(5)  .0053(5)  -.0024(5)
  N7  .0155(6)  .0135(6)  .0149(7)  .0008(5)  .0026(5)  -.0006(5)
  N8  .0182(7)  .0119(6)  .0153(7)  -.0007(5)  .0066(5)  -.0004(5)
  C5  .0126(7)  .0117(7)  .0160(7)  -.0006(5)  .0048(6)  -.0015(6)
  C10  .0161(7)  .0125(7)  .0151(7)  .0001(6)  .0050(6)  -.0007(6)
  N9  .0152(7)  .0164(7)  .0216(7)  -.0007(5)  .0026(6)  .0016(5)
  N10  .0263(8)  .0129(6)  .0240(8)  -.0005(6)  .0117(6)  -.0004(5)
  C1  .0254(9)  .0192(8)  .0170(8)  .0011(7)  .0099(7)  .0037(6)
  C2  .0210(8)  .0205(8)  .0222(9)  .0012(7)  .0108(7)  .0024(7)
  C3  .0254(9)  .0155(8)  .0195(8)  .0032(6)  .0098(7)  -.0021(6)
  C4  .0182(8)  .0188(8)  .0238(9)  .0045(6)  .0079(7)  .0005(7)
  C6  .0228(8)  .0161(8)  .0221(9)  -.0003(6)  .0116(7)  .0020(6)
  C7  .0203(8)  .0190(8)  .0247(9)  -.0012(6)  .0119(7)  -.0030(7)
  C8  .0157(8)  .0219(8)  .0235(9)  .0043(6)  .0043(7)  -.0004(7)
  C9  .0175(8)  .0228(8)  .0245(9)  -.0019(7)  .0091(7)  -.0014(7)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
  Co1 O1 1.9310(10)
  yes
  Co1 O2 1.9280(10)
  yes
  Co1 N1 1.9530(10)
  yes
  Co1 N2 1.954(2) yes
  Co1 N3 1.9390(10)
  yes
  Co1 N4 1.9600(10)
  yes
  Co2 O4 1.9310(10)
  yes
  Co2 O5 1.9180(10)
  yes
  Co2 N5 1.9540(10)
  yes
  Co2 N6 1.9560(10)
  yes
  Co2 N7 1.9450(10)
  yes
  Co2 N8 1.9530(10)
  yes
  O1 C5 1.312(2) no
  O2 C5 1.329(2) no
  O3 C5 1.237(2) no
  O4 C10 1.316(2) no
  O5 C10 1.315(2) no
  O6 C10 1.245(2) no
  O7 N9 1.256(2) no
  O8 N9 1.246(2) no
  O9 N9 1.254(2) no
  O10 N10 1.239(2) no
  O11 N10 1.252(2) no
  O12 N10 1.258(2) no
  N1 C1 1.488(2) no
  N2 C2 1.488(2) no
  N3 C3 1.484(2) no
  N4 C4 1.489(2) no
  N5 C6 1.490(2) no
  N6 C7 1.483(2) no
  N7 C8 1.493(2) no
  N8 C9 1.484(2) no
  C1 C2 1.508(3) no
  C3 C4 1.513(3) no
  C6 C7 1.509(2) no
  C8 C9 1.507(3) no
  O13 HO13a  .906 no
  O13 HO13b  .909 no
  O14 HO14a  .897 no
  O14 HO14b  .900 no
  N1 HN1b  .950 no
  N1 HN1a  .950 no
  N2 HN2a  .950 no
  N2 HN2b  .950 no
  N3 HN3a  .950 no
  N3 HN3b  .950 no
  N4 HN4a  .950 no
  N4 HN4b  .950 no
  N5 HN5a  .950 no
  N5 HN5b  .950 no
  N6 HN6a  .950 no
  N6 HN6b  .950 no
  N7 HN7a  .950 no
  N7 HN7b  .950 no
  N8 HN8b  .950 no
  N8 HN8a  .950 no
  C1 H1b  .950 no
  C1 H1a  .950 no
  C2 H2a  .950 no
  C2 H2b  .950 no
  C3 H3a  .950 no
  C3 H3b  .950 no
  C4 H4a  .950 no
  C4 H4b  .950 no
  C6 H6a  .950 no
  C6 H6b  .950 no
  C7 H7a  .950 no
  C7 H7b  .950 no
  C8 H8a  .950 no
  C8 H8b  .950 no
  C9 H9a  .950 no
  C9 H9b  .950 no