#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202578.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_2202578
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  m809
_journal_page_last  m811
_publ_section_title
;
Aqua(oxydiacetato-\k^3^O,O',O'')(1,10-phenanthroline-\k^2^N,N')cobalt(II)
sesquihydrate
;
loop_
_publ_author_name
  'Zhi-Yong Wu'
  'Yu-Hong Xue'
  'Duan-Jun Xu'
_chemical_formula_moiety  'C16 H14 Co N2 O6, 1.5H2 O'
_chemical_formula_sum  'C16 H17 Co1 N2 O7.5'
_chemical_formula_iupac  '[Co (C4 H4 O5) (C12 H8 N2) (H2 O)], 1.5H2 O'
_chemical_formula_weight  416.25
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
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  10.4722(16)
_cell_length_b  24.3161(9)
_cell_length_c  13.6729(14)
_cell_angle_alpha  90.00
_cell_angle_beta  93.6270(10)
_cell_angle_gamma  90.00
_cell_volume  3474.7(7)
_cell_formula_units_Z  8
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.591
_diffrn_ambient_temperature  298(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 0.58785(4) 0.143260(16) 0.36913(3) 0.02094(11) Uani d . 1 . . Co
  Co2 0.08557(4) 0.327209(16) 0.41085(3) 0.02106(11) Uani d . 1 . . Co
  O1 0.75293(19) 0.17717(9) 0.31909(16) 0.0271(5) Uani d . 1 . . O
  O2 0.8326(2) 0.25005(10) 0.24125(17) 0.0383(6) Uani d . 1 . . O
  O3 0.51880(18) 0.20297(8) 0.26480(15) 0.0254(5) Uani d . 1 . . O
  O4 0.38940(19) 0.13530(8) 0.36382(15) 0.0246(5) Uani d . 1 . . O
  O5 0.20252(19) 0.17526(8) 0.32204(16) 0.0283(5) Uani d . 1 . . O
  O6 0.58910(18) 0.19811(8) 0.48538(15) 0.0259(5) Uani d . 1 . . O
  O7 0.26493(18) 0.29270(8) 0.45717(15) 0.0250(5) Uani d . 1 . . O
  O8 0.3625(2) 0.22534(9) 0.54600(16) 0.0317(5) Uani d . 1 . . O
  O9 0.04392(18) 0.27111(8) 0.52297(15) 0.0231(5) Uani d . 1 . . O
  O10 -0.11070(18) 0.33693(8) 0.42756(16) 0.0249(5) Uani d . 1 . . O
  O11 -0.28572(19) 0.29401(8) 0.47351(17) 0.0310(5) Uani d . 1 . . O
  O12 0.06856(19) 0.26874(8) 0.30175(15) 0.0251(5) Uani d . 1 . . O
  O21 0.9841(2) 0.11833(9) 0.39238(19) 0.0413(6) Uani d . 1 . . O
  O22 0.4912(2) 0.35695(9) 0.4367(2) 0.0454(7) Uani d . 1 . . O
  O23 -0.3031(2) 0.38823(10) 0.29378(19) 0.0529(7) Uani d . 1 . . O
  N1 0.5858(2) 0.07779(10) 0.26708(18) 0.0228(6) Uani d . 1 . . N
  N2 0.6447(2) 0.07672(10) 0.45939(19) 0.0223(6) Uani d . 1 . . N
  N3 0.1406(2) 0.39531(10) 0.50039(19) 0.0241(6) Uani d . 1 . . N
  N4 0.0775(2) 0.39248(10) 0.30795(19) 0.0229(6) Uani d . 1 . . N
  C1 0.7430(3) 0.22134(13) 0.2693(2) 0.0266(7) Uani d . 1 . . C
  C2 0.6091(3) 0.24379(13) 0.2418(2) 0.0282(7) Uani d . 1 . . C
  H2A 0.5946 0.2772 0.2782 0.034 Uiso calc R 1 . . H
  H2B 0.6005 0.2523 0.1723 0.034 Uiso calc R 1 . . H
  C3 0.3908(3) 0.22014(12) 0.2758(2) 0.0240(7) Uani d . 1 . . C
  H3A 0.3487 0.2285 0.2123 0.029 Uiso calc R 1 . . H
  H3B 0.3898 0.2529 0.3162 0.029 Uiso calc R 1 . . H
  C4 0.3219(3) 0.17305(12) 0.3245(2) 0.0220(7) Uani d . 1 . . C
  C5 0.5546(3) 0.07950(13) 0.1721(2) 0.0291(8) Uani d . 1 . . C
  H5 0.5406 0.1136 0.1425 0.035 Uiso calc R 1 . . H
  C6 0.5415(3) 0.03255(13) 0.1144(2) 0.0333(8) Uani d . 1 . . C
  H6 0.5198 0.0355 0.0476 0.040 Uiso calc R 1 . . H
  C7 0.5608(3) -0.01806(13) 0.1564(3) 0.0321(8) Uani d . 1 . . C
  H7 0.5516 -0.0498 0.1186 0.039 Uiso calc R 1 . . H
  C8 0.5949(3) -0.02162(13) 0.2576(2) 0.0256(7) Uani d . 1 . . C
  C9 0.6181(3) -0.07232(13) 0.3091(3) 0.0309(8) Uani d . 1 . . C
  H9 0.6105 -0.1054 0.2752 0.037 Uiso calc R 1 . . H
  C10 0.6510(3) -0.07274(13) 0.4064(3) 0.0294(8) Uani d . 1 . . C
  H10 0.6655 -0.1061 0.4383 0.035 Uiso calc R 1 . . H
  C11 0.6639(3) -0.02276(12) 0.4607(2) 0.0250(7) Uani d . 1 . . C
  C12 0.6973(3) -0.02059(13) 0.5611(2) 0.0307(8) Uani d . 1 . . C
  H12 0.7160 -0.0528 0.5960 0.037 Uiso calc R 1 . . H
  C13 0.7026(3) 0.02930(13) 0.6080(2) 0.0299(8) Uani d . 1 . . C
  H13 0.7245 0.0312 0.6749 0.036 Uiso calc R 1 . . H
  C14 0.6749(3) 0.07701(13) 0.5548(2) 0.0264(7) Uani d . 1 . . C
  H14 0.6776 0.1105 0.5876 0.032 Uiso calc R 1 . . H
  C15 0.6400(3) 0.02722(12) 0.4124(2) 0.0212(7) Uani d . 1 . . C
  C16 0.6060(3) 0.02787(12) 0.3095(2) 0.0218(7) Uani d . 1 . . C
  C21 0.2662(3) 0.25117(13) 0.5139(2) 0.0229(7) Uani d . 1 . . C
  C22 0.1393(3) 0.23028(12) 0.5472(2) 0.0246(7) Uani d . 1 . . C
  H22A 0.1166 0.1959 0.5146 0.030 Uiso calc R 1 . . H
  H22B 0.1457 0.2239 0.6174 0.030 Uiso calc R 1 . . H
  C23 -0.0860(3) 0.25229(12) 0.5168(2) 0.0238(7) Uani d . 1 . . C
  H23A -0.1135 0.2442 0.5817 0.029 Uiso calc R 1 . . H
  H23B -0.0939 0.2191 0.4775 0.029 Uiso calc R 1 . . H
  C24 -0.1677(3) 0.29821(12) 0.4693(2) 0.0227(7) Uani d . 1 . . C
  C25 0.1743(3) 0.39558(14) 0.5961(2) 0.0304(8) Uani d . 1 . . C
  H25 0.1761 0.3623 0.6298 0.037 Uiso calc R 1 . . H
  C26 0.2069(3) 0.44341(14) 0.6480(3) 0.0373(9) Uani d . 1 . . C
  H26 0.2319 0.4417 0.7145 0.045 Uiso calc R 1 . . H
  C27 0.2018(3) 0.49302(14) 0.6001(3) 0.0357(9) Uani d . 1 . . C
  H27 0.2224 0.5253 0.6340 0.043 Uiso calc R 1 . . H
  C28 0.1651(3) 0.49475(13) 0.4990(3) 0.0288(8) Uani d . 1 . . C
  C29 0.1539(3) 0.54434(13) 0.4411(3) 0.0376(9) Uani d . 1 . . C
  H29 0.1718 0.5781 0.4711 0.045 Uiso calc R 1 . . H
  C30 0.1181(3) 0.54294(13) 0.3443(3) 0.0370(9) Uani d . 1 . . C
  H30 0.1110 0.5758 0.3095 0.044 Uiso calc R 1 . . H
  C31 0.0909(3) 0.49204(13) 0.2941(3) 0.0298(8) Uani d . 1 . . C
  C32 0.0530(3) 0.48775(14) 0.1935(3) 0.0333(8) Uani d . 1 . . C
  H32 0.0445 0.5192 0.1550 0.040 Uiso calc R 1 . . H
  C33 0.0288(3) 0.43736(14) 0.1533(3) 0.0320(8) Uani d . 1 . . C
  H33 0.0046 0.4340 0.0869 0.038 Uiso calc R 1 . . H
  C34 0.0409(3) 0.39071(13) 0.2129(2) 0.0284(7) Uani d . 1 . . C
  H34 0.0224 0.3566 0.1847 0.034 Uiso calc R 1 . . H
  C35 0.1009(3) 0.44300(12) 0.3480(2) 0.0233(7) Uani d . 1 . . C
  C36 0.1369(3) 0.44426(12) 0.4519(2) 0.0246(7) Uani d . 1 . . C
  H61 0.5164 0.2114 0.5023 0.050 Uiso d . 1 . . H
  H62 0.6304 0.2312 0.4801 0.050 Uiso d . 1 . . H
  H121 0.1102 0.2359 0.3080 0.050 Uiso d . 1 . . H
  H122 -0.0171 0.2580 0.2812 0.050 Uiso d . 1 . . H
  H211 0.9186 0.1365 0.3595 0.050 Uiso d . 1 . . H
  H212 1.0633 0.1339 0.3753 0.050 Uiso d . 1 . . H
  H221 0.4260 0.3321 0.4533 0.050 Uiso d . 1 . . H
  H222 0.5548 0.3334 0.4434 0.050 Uiso d . 1 . . H
  H231 -0.2401 0.3707 0.3237 0.050 Uiso d . 1 . . H
  H232 -0.3669 0.3837 0.3303 0.050 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
  Co1 0.0195(2) 0.0218(2) 0.0213(2) 0.00181(17) -0.00100(17) -0.00106(18)
  Co2 0.0193(2) 0.0212(2) 0.0226(3) -0.00098(17) 0.00085(17) 0.00008(18)
  O1 0.0197(11) 0.0344(13) 0.0271(13) 0.0007(10) 0.0007(9) -0.0007(10)
  O2 0.0254(12) 0.0597(16) 0.0294(14) -0.0163(11) -0.0011(10) 0.0039(12)
  O3 0.0204(11) 0.0247(12) 0.0309(13) -0.0010(9) 0.0002(9) 0.0042(10)
  O4 0.0208(11) 0.0234(12) 0.0294(13) 0.0004(9) -0.0001(9) 0.0030(9)
  O5 0.0176(11) 0.0289(12) 0.0380(14) 0.0007(9) -0.0006(10) -0.0016(10)
  O6 0.0216(11) 0.0238(11) 0.0327(14) -0.0014(9) 0.0055(10) -0.0067(10)
  O7 0.0197(11) 0.0298(12) 0.0255(13) -0.0006(9) 0.0006(9) -0.0013(10)
  O8 0.0246(12) 0.0458(14) 0.0244(13) 0.0093(11) -0.0011(10) -0.0004(11)
  O9 0.0169(10) 0.0243(11) 0.0282(13) -0.0003(9) 0.0018(9) 0.0034(9)
  O10 0.0207(11) 0.0232(11) 0.0309(13) -0.0012(9) 0.0019(9) 0.0023(9)
  O11 0.0169(11) 0.0306(13) 0.0455(15) -0.0012(9) 0.0013(10) 0.0008(11)
  O12 0.0233(11) 0.0235(11) 0.0278(13) 0.0016(9) -0.0032(9) -0.0029(9)
  O21 0.0307(13) 0.0336(14) 0.0593(18) -0.0010(11) 0.0016(12) 0.0028(12)
  O22 0.0296(13) 0.0292(14) 0.077(2) 0.0002(11) 0.0005(13) 0.0162(13)
  O23 0.0553(18) 0.0460(16) 0.0553(19) -0.0006(14) -0.0119(14) 0.0147(14)
  N1 0.0235(14) 0.0257(14) 0.0190(15) 0.0031(11) -0.0018(11) -0.0033(11)
  N2 0.0217(13) 0.0239(14) 0.0210(15) 0.0010(11) -0.0007(11) -0.0004(11)
  N3 0.0199(13) 0.0244(14) 0.0279(16) -0.0010(11) 0.0008(11) -0.0023(12)
  N4 0.0200(13) 0.0225(14) 0.0266(16) -0.0016(11) 0.0056(11) 0.0000(11)
  C1 0.0247(17) 0.039(2) 0.0164(18) -0.0061(14) 0.0009(13) -0.0073(15)
  C2 0.0253(17) 0.0357(19) 0.0232(19) -0.0082(14) -0.0004(14) 0.0070(15)
  C3 0.0214(16) 0.0259(17) 0.0240(18) 0.0042(13) -0.0026(13) 0.0030(13)
  C4 0.0226(16) 0.0235(16) 0.0196(17) -0.0018(13) -0.0017(13) -0.0072(13)
  C5 0.0330(18) 0.0273(18) 0.027(2) 0.0036(15) -0.0007(15) -0.0016(14)
  C6 0.039(2) 0.039(2) 0.0208(19) -0.0009(16) -0.0036(15) -0.0076(15)
  C7 0.0315(19) 0.0280(18) 0.037(2) -0.0037(15) 0.0019(16) -0.0134(16)
  C8 0.0210(16) 0.0281(17) 0.0276(19) -0.0009(13) 0.0012(14) -0.0049(14)
  C9 0.0295(18) 0.0204(17) 0.043(2) -0.0020(14) 0.0062(16) -0.0070(15)
  C10 0.0277(18) 0.0213(17) 0.039(2) -0.0002(14) 0.0004(16) 0.0029(15)
  C11 0.0215(16) 0.0225(16) 0.031(2) -0.0009(13) 0.0028(14) 0.0022(14)
  C12 0.0319(19) 0.0284(18) 0.031(2) -0.0025(15) -0.0036(15) 0.0093(15)
  C13 0.0331(19) 0.0324(19) 0.0234(19) -0.0022(15) -0.0050(15) 0.0068(15)
  C14 0.0264(17) 0.0267(17) 0.0257(19) -0.0027(14) -0.0019(14) -0.0011(14)
  C15 0.0182(15) 0.0235(16) 0.0219(18) 0.0003(12) 0.0019(13) 0.0000(13)
  C16 0.0163(15) 0.0221(16) 0.0270(19) 0.0000(12) 0.0022(13) -0.0031(13)
  C21 0.0224(16) 0.0277(18) 0.0185(17) 0.0008(13) 0.0010(13) -0.0069(14)
  C22 0.0237(16) 0.0266(17) 0.0234(18) 0.0055(13) 0.0000(13) 0.0016(14)
  C23 0.0175(15) 0.0279(17) 0.0262(19) -0.0020(13) 0.0020(13) 0.0030(14)
  C24 0.0219(16) 0.0253(17) 0.0206(18) -0.0006(13) -0.0001(13) -0.0052(13)
  C25 0.0280(18) 0.0344(19) 0.029(2) 0.0006(15) 0.0007(15) -0.0017(15)
  C26 0.035(2) 0.043(2) 0.034(2) 0.0011(17) -0.0031(16) -0.0111(17)
  C27 0.0276(19) 0.033(2) 0.047(3) -0.0035(15) 0.0021(17) -0.0173(17)
  C28 0.0197(16) 0.0259(18) 0.041(2) -0.0021(13) 0.0039(15) -0.0067(15)
  C29 0.0251(19) 0.0228(18) 0.066(3) -0.0030(14) 0.0116(18) -0.0061(18)
  C30 0.031(2) 0.0227(18) 0.058(3) 0.0022(15) 0.0074(18) 0.0043(17)
  C31 0.0221(17) 0.0229(17) 0.045(2) 0.0023(13) 0.0080(16) 0.0047(15)
  C32 0.0296(19) 0.033(2) 0.039(2) 0.0071(15) 0.0097(16) 0.0145(17)
  C33 0.0324(19) 0.036(2) 0.028(2) 0.0047(15) 0.0043(15) 0.0089(16)
  C34 0.0279(18) 0.0299(18) 0.028(2) 0.0019(14) 0.0038(15) -0.0006(15)
  C35 0.0183(16) 0.0234(16) 0.0289(19) 0.0008(12) 0.0060(14) 0.0002(14)
  C36 0.0167(15) 0.0241(17) 0.033(2) -0.0017(13) 0.0050(14) -0.0038(14)
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 O1 . 2.070(2) y
  Co1 O6 . 2.074(2) y
  Co1 O4 . 2.084(2) y
  Co1 N2 . 2.098(2) y
  Co1 N1 . 2.116(2) y
  Co1 O3 . 2.130(2) y
  Co2 O12 . 2.060(2) y
  Co2 O10 . 2.096(2) y
  Co2 O7 . 2.117(2) y
  Co2 N3 . 2.118(2) y
  Co2 O9 . 2.118(2) y
  Co2 N4 . 2.119(2) y
  O1 C1 . 1.272(4) ?
  O2 C1 . 1.249(3) ?
  O3 C2 . 1.420(3) ?
  O3 C3 . 1.421(3) ?
  O4 C4 . 1.259(3) ?
  O5 C4 . 1.250(3) ?
  O6 H61 . 0.872 ?
  O6 H62 . 0.918 ?
  O7 C21 . 1.272(3) ?
  O8 C21 . 1.244(3) ?
  O9 C22 . 1.432(3) ?
  O9 C23 . 1.433(3) ?
  O10 C24 . 1.269(3) ?
  O11 C24 . 1.245(3) ?
  O12 H121 . 0.911 ?
  O12 H122 . 0.959 ?
  O21 H211 . 0.910 ?
  O21 H212 . 0.954 ?
  O22 H221 . 0.950 ?
  O22 H222 . 0.878 ?
  O23 H231 . 0.866 ?
  O23 H232 . 0.866 ?
  N1 C5 . 1.320(4) ?
  N1 C16 . 1.356(4) ?
  N2 C14 . 1.322(4) ?
  N2 C15 . 1.364(4) ?
  N3 C25 . 1.334(4) ?
  N3 C36 . 1.362(4) ?
  N4 C34 . 1.332(4) ?
  N4 C35 . 1.361(4) ?
  C1 C2 . 1.530(4) ?
  C2 H2A . 0.97 ?
  C2 H2B . 0.97 ?
  C3 C4 . 1.528(4) ?
  C3 H3A . 0.97 ?
  C3 H3B . 0.97 ?
  C5 C6 . 1.389(4) ?
  C5 H5 . 0.93 ?
  C6 C7 . 1.368(4) ?
  C6 H6 . 0.93 ?
  C7 C8 . 1.409(5) ?
  C7 H7 . 0.93 ?
  C8 C16 . 1.398(4) ?
  C8 C9 . 1.433(4) ?
  C9 C10 . 1.352(5) ?
  C9 H9 . 0.93 ?
  C10 C11 . 1.427(4) ?
  C10 H10 . 0.93 ?
  C11 C12 . 1.396(4) ?
  C11 C15 . 1.398(4) ?
  C12 C13 . 1.371(4) ?
  C12 H12 . 0.93 ?
  C13 C14 . 1.390(4) ?
  C13 H13 . 0.93 ?
  C14 H14 . 0.93 ?
  C15 C16 . 1.430(4) ?
  C21 C22 . 1.519(4) ?
  C22 H22A . 0.97 ?
  C22 H22B . 0.97 ?
  C23 C24 . 1.527(4) ?
  C23 H23A . 0.97 ?
  C23 H23B . 0.97 ?
  C25 C26 . 1.394(4) ?
  C25 H25 . 0.93 ?
  C26 C27 . 1.372(5) ?
  C26 H26 . 0.93 ?
  C27 C28 . 1.411(5) ?
  C27 H27 . 0.93 ?
  C28 C36 . 1.409(4) ?
  C28 C29 . 1.443(5) ?
  C29 C30 . 1.353(5) ?
  C29 H29 . 0.93 ?
  C30 C31 . 1.435(5) ?
  C30 H30 . 0.93 ?
  C31 C35 . 1.403(4) ?
  C31 C32 . 1.410(5) ?
  C32 C33 . 1.360(5) ?
  C32 H32 . 0.93 ?
  C33 C34 . 1.398(4) ?
  C33 H33 . 0.93 ?
  C34 H34 . 0.93 ?
  C35 C36 . 1.447(4) ?