data_2008130
_journal_name_full  'Acta Crystallographica'
_journal_year  1999
_journal_volume  C55
_journal_page_first  178
_journal_page_last  180
_publ_section_title
;
Pentaaqua(chelidonato-O^4^)copper(II) monohydrate
;
loop_
_publ_author_name
  'Manojlovi\'c-Muir, Ljubica'
  'Muir, Kenneth W.'
  'Campbell, Robert A. '
  'McKendrick, John E. '
  'Robins, David J.'
_chemical_formula_moiety  'Cu H10 O5 2+, C7 H2 O6 2-, H2 O'
_chemical_formula_sum  'C7 H14 Cu O12'
_chemical_formula_iupac  '[Cu (C7 H2 O6) (H2 O)5] , H2 O'
_chemical_formula_weight  353.72
_symmetry_cell_setting  Triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  7.3402(13)
_cell_length_b  8.7066(13)
_cell_length_c  11.179(2)
_cell_angle_alpha  70.591(16)
_cell_angle_beta  81.513(18)
_cell_angle_gamma  71.158(17)
_cell_volume  637.07(19)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.844
_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
  Cu 0.02526(3) 0.11141(2) 0.236886(17) 0.02010(9) Uani d . 1 . . Cu
  O1 -0.1021(2) 0.08456(19) 0.11012(13) 0.0319(3) Uani d . 1 . . O
  O2 -0.0901(2) 0.36112(16) 0.17888(12) 0.0258(2) Uani d . 1 . . O
  O3 0.13495(19) 0.13707(17) 0.37371(12) 0.0239(2) Uani d . 1 . . O
  O4 0.1523(2) -0.13452(16) 0.29002(13) 0.0307(3) Uani d . 1 . . O
  O5 0.2921(2) 0.14559(18) 0.09276(14) 0.0291(3) Uani d . 1 . . O
  O6 -0.2721(2) 0.08342(18) 0.40409(13) 0.0331(3) Uani d . 1 . . O
  O7 -0.73950(17) 0.49934(14) 0.34659(10) 0.0214(2) Uani d . 1 . . O
  O8 -0.7508(2) 0.42839(17) 0.67411(12) 0.0344(3) Uani d . 1 . . O
  O9 -0.9049(2) 0.64529(16) 0.51653(12) 0.0304(3) Uani d . 1 . . O
  O10 -0.8229(3) 0.70378(17) 0.11589(13) 0.0393(4) Uani d . 1 . . O
  O11 -0.71531(19) 0.48353(15) 0.03845(11) 0.0263(2) Uani d . 1 . . O
  O12 -0.3440(2) -0.10540(18) 0.15066(14) 0.0340(3) Uani d D 1 . . O
  H12A -0.319(4) -0.212(2) 0.211(2) 0.051 Uiso d D 1 . . H
  H12B -0.480(3) -0.046(3) 0.158(3) 0.051 Uiso d D 1 . . H
  C1 -0.4213(2) 0.20676(19) 0.38798(15) 0.0213(3) Uani d . 1 . . C
  C2 -0.5258(2) 0.2710(2) 0.48987(14) 0.0216(3) Uani d . 1 . . C
  C3 -0.6762(2) 0.41333(18) 0.46468(13) 0.0186(3) Uani d . 1 . . C
  C4 -0.6509(2) 0.43915(19) 0.24935(13) 0.0181(3) Uani d . 1 . . C
  C5 -0.4991(2) 0.2990(2) 0.26455(14) 0.0209(3) Uani d . 1 . . C
  C6 -0.7878(2) 0.5017(2) 0.56086(14) 0.0217(3) Uani d . 1 . . C
  C7 -0.7378(2) 0.55103(19) 0.12359(14) 0.0213(3) Uani d . 1 . . C
  H1A -0.115(4) 0.142(4) 0.042(3) 0.030(6) Uiso d . 1 . . H
  H1B -0.162(5) 0.023(5) 0.127(3) 0.056(9) Uiso d . 1 . . H
  H2A -0.140(5) 0.427(4) 0.220(3) 0.056(9) Uiso d . 1 . . H
  H2B -0.147(4) 0.405(4) 0.118(3) 0.043(8) Uiso d . 1 . . H
  H3A 0.179(4) 0.064(4) 0.430(3) 0.041(8) Uiso d . 1 . . H
  H3B 0.063(5) 0.213(5) 0.398(3) 0.068(11) Uiso d . 1 . . H
  H4A 0.126(5) -0.200(5) 0.358(4) 0.056(9) Uiso d . 1 . . H
  H4B 0.156(4) -0.176(4) 0.243(3) 0.042(8) Uiso d . 1 . . H
  H5A 0.301(4) 0.243(4) 0.080(3) 0.040(7) Uiso d . 1 . . H
  H5B 0.295(7) 0.129(6) 0.042(4) 0.086(15) Uiso d . 1 . . H
  H2 -0.483(3) 0.211(3) 0.569(2) 0.027(6) Uiso d . 1 . . H
  H5 -0.442(4) 0.265(3) 0.190(3) 0.037(7) 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
  Cu 0.02931(12) 0.01377(11) 0.01535(11) -0.00032(7) -0.00751(7) -0.00509(7)
  O1 0.0534(8) 0.0274(6) 0.0185(6) -0.0167(6) -0.0139(5) -0.0019(5)
  O2 0.0365(6) 0.0165(5) 0.0195(5) 0.0032(5) -0.0090(5) -0.0068(4)
  O3 0.0303(6) 0.0216(6) 0.0181(5) 0.0007(5) -0.0077(4) -0.0089(5)
  O4 0.0540(8) 0.0139(5) 0.0191(6) -0.0004(5) -0.0085(5) -0.0049(5)
  O5 0.0382(7) 0.0234(6) 0.0262(6) -0.0074(5) 0.0000(5) -0.0105(5)
  O6 0.0353(7) 0.0287(7) 0.0227(6) 0.0119(5) -0.0098(5) -0.0088(5)
  O7 0.0301(5) 0.0159(5) 0.0129(5) 0.0027(4) -0.0053(4) -0.0050(4)
  O8 0.0557(8) 0.0240(6) 0.0148(5) 0.0027(6) -0.0055(5) -0.0071(5)
  O9 0.0431(7) 0.0192(5) 0.0200(5) 0.0051(5) -0.0024(5) -0.0081(4)
  O10 0.0704(10) 0.0180(6) 0.0201(6) 0.0069(6) -0.0180(6) -0.0062(5)
  O11 0.0398(7) 0.0217(5) 0.0161(5) -0.0032(5) -0.0082(5) -0.0069(4)
  O12 0.0416(7) 0.0264(6) 0.0298(7) -0.0066(5) -0.0060(6) -0.0046(5)
  C1 0.0264(7) 0.0170(6) 0.0173(6) 0.0006(5) -0.0057(5) -0.0060(5)
  C2 0.0284(7) 0.0185(6) 0.0148(6) -0.0009(5) -0.0056(5) -0.0051(5)
  C3 0.0269(7) 0.0155(6) 0.0121(6) -0.0026(5) -0.0037(5) -0.0046(5)
  C4 0.0253(7) 0.0160(6) 0.0123(6) -0.0029(5) -0.0038(5) -0.0051(5)
  C5 0.0261(7) 0.0199(7) 0.0151(6) -0.0009(5) -0.0041(5) -0.0077(5)
  C6 0.0316(8) 0.0172(6) 0.0157(6) -0.0034(6) -0.0018(5) -0.0077(5)
  C7 0.0296(7) 0.0173(6) 0.0138(6) -0.0019(5) -0.0065(5) -0.0031(5)
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
  Cu O1 . 1.9206(14) yes
  Cu O3 . 1.9351(13) yes
  Cu O4 . 1.9585(13) yes
  Cu O2 . 1.9749(13) yes
  Cu O5 . 2.3763(15) yes
  Cu O6 . 2.6746(16) yes
  O1 H1A . 0.76(3) ?
  O1 H1B . 0.76(4) ?
  O2 H2A . 0.81(4) ?
  O2 H2B . 0.77(3) ?
  O3 H3A . 0.75(3) ?
  O3 H3B . 0.80(4) ?
  O4 H4A . 0.82(4) ?
  O4 H4B . 0.72(3) ?
  O5 H5A . 0.84(3) ?
  O5 H5B . 0.62(5) ?
  O6 C1 . 1.2471(19) yes
  O7 C3 . 1.3485(17) yes
  O7 C4 . 1.3524(17) yes
  O8 C6 . 1.240(2) yes
  O9 C6 . 1.252(2) yes
  O10 C7 . 1.253(2) yes
  O11 C7 . 1.2414(19) yes
  O12 H12A . 0.925(16) ?
  O12 H12B . 0.970(16) ?
  C1 C5 . 1.441(2) yes
  C1 C2 . 1.444(2) yes
  C2 C3 . 1.346(2) yes
  C2 H2 . 0.91(2) ?
  C3 C6 . 1.517(2) yes
  C4 C5 . 1.341(2) yes
  C4 C7 . 1.512(2) yes
  C5 H5 . 0.97(3) ?