#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202268.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_2202268
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  m548
_journal_page_last  m550
_publ_section_title
;
Bis(di-2-pyridylmethanediol-\k^3^N,O,N')copper(II) diacetate tetrahydrate
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
loop_
_publ_author_name
  'Reinoso, Santiago'
  'Vitoria, Pablo'
  'San Felices, Leire'
  'Lezama, Luis'
  'Guti\'errez-Zorrilla, Juan M.'
_chemical_formula_moiety  'C22 H20 Cu N4 O4, 2(C2 H3 O2), 4(H2 O)'
_chemical_formula_sum  'C26 H34 Cu N4 O12'
_chemical_formula_iupac  '[Cu (C11 H10 N2 O2)2] (C2 H3 O2)2, 4H2 O'
_chemical_formula_weight  658.11
_symmetry_cell_setting  monoclinic
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  8.6170(10)
_cell_length_b  7.8765(9)
_cell_length_c  23.103(3)
_cell_angle_alpha  90
_cell_angle_beta  98.000(10)
_cell_angle_gamma  90
_cell_volume  1552.8(3)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.408
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
  Cu1 0.0000 0.0000 0.0000 0.03418(12) Uani d S 1 . . Cu
  O14 -0.03830(18) 0.26003(18) -0.05417(6) 0.0367(3) Uani d . 1 . . O
  H14 -0.0435 0.2576 -0.0899 0.055 Uiso calc R 1 . . H
  O15 -0.2598(2) 0.43429(19) -0.06184(7) 0.0479(4) Uani d . 1 . . O
  H15 -0.2623 0.4341 -0.0975 0.072 Uiso calc R 1 . . H
  N1 -0.2177(2) -0.0169(2) -0.04184(7) 0.0342(4) Uani d . 1 . . N
  N13 -0.0808(2) 0.1706(2) 0.05422(7) 0.0362(4) Uani d . 1 . . N
  C2 -0.2932(3) -0.1636(3) -0.05549(11) 0.0448(6) Uani d . 1 . . C
  H2 -0.2429 -0.2654 -0.0445 0.054 Uiso calc R 1 . . H
  C3 -0.4424(3) -0.1677(3) -0.08517(13) 0.0568(7) Uani d . 1 . . C
  H3 -0.4919 -0.2708 -0.0949 0.068 Uiso calc R 1 . . H
  C4 -0.5179(3) -0.0169(3) -0.10027(13) 0.0607(7) Uani d . 1 . . C
  H4 -0.6198 -0.0171 -0.1198 0.073 Uiso calc R 1 . . H
  C5 -0.4416(3) 0.1343(3) -0.08622(11) 0.0479(6) Uani d . 1 . . C
  H5 -0.4909 0.2372 -0.0964 0.058 Uiso calc R 1 . . H
  C6 -0.2907(2) 0.1307(3) -0.05680(9) 0.0339(5) Uani d . 1 . . C
  C7 -0.1888(3) 0.2873(2) -0.03881(9) 0.0352(5) Uani d . 1 . . C
  C8 -0.1650(2) 0.2981(2) 0.02719(10) 0.0356(5) Uani d . 1 . . C
  C9 -0.2239(3) 0.4264(3) 0.05854(11) 0.0462(6) Uani d . 1 . . C
  H9 -0.2825 0.5141 0.0394 0.055 Uiso calc R 1 . . H
  C10 -0.1942(3) 0.4222(3) 0.11879(12) 0.0547(7) Uani d . 1 . . C
  H10 -0.2319 0.5080 0.1407 0.066 Uiso calc R 1 . . H
  C11 -0.1092(3) 0.2917(3) 0.14599(11) 0.0563(7) Uani d . 1 . . C
  H11 -0.0891 0.2868 0.1866 0.068 Uiso calc R 1 . . H
  C12 -0.0535(3) 0.1673(3) 0.11248(10) 0.0458(6) Uani d . 1 . . C
  H12 0.0047 0.0784 0.1310 0.055 Uiso calc R 1 . . H
  C20 -0.1655(3) 0.3480(3) -0.19680(11) 0.0532(7) Uani d . 1 . . C
  C21 -0.1604(5) 0.3642(5) -0.26154(13) 0.0883(11) Uani d . 1 . . C
  H21A -0.1804 0.2554 -0.2798 0.132 Uiso calc R 1 . . H
  H21B -0.0588 0.4037 -0.2679 0.132 Uiso calc R 1 . . H
  H21C -0.2387 0.4437 -0.2781 0.132 Uiso calc R 1 . . H
  O1 -0.0614(2) 0.2591(2) -0.16774(8) 0.0582(5) Uani d . 1 . . O
  O2 -0.2713(2) 0.4210(3) -0.17510(8) 0.0656(5) Uani d . 1 . . O
  O10 -0.5910(3) 0.3908(3) -0.21450(10) 0.0762(6) Uani d D 1 . . O
  O11 0.2041(3) 0.1290(3) -0.20391(11) 0.0742(6) Uani d D 1 . . O
  H10A -0.4931(14) 0.409(5) -0.2079(14) 0.089 Uiso d D 1 . . H
  H10B -0.619(4) 0.473(3) -0.2368(13) 0.089 Uiso d D 1 . . H
  H11A 0.124(3) 0.184(4) -0.1972(15) 0.089 Uiso d D 1 . . H
  H11B 0.263(3) 0.210(3) -0.2101(16) 0.089 Uiso d 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
  Cu1 0.0351(2) 0.03151(19) 0.0341(2) -0.00007(17) -0.00151(13) -0.00008(16)
  O14 0.0406(8) 0.0370(8) 0.0332(8) -0.0042(6) 0.0071(6) 0.0024(6)
  O15 0.0667(12) 0.0307(7) 0.0457(10) 0.0103(8) 0.0053(8) 0.0059(7)
  N1 0.0376(9) 0.0291(9) 0.0349(9) -0.0042(8) 0.0014(7) 0.0009(7)
  N13 0.0378(10) 0.0400(9) 0.0295(9) -0.0066(8) 0.0006(7) -0.0005(7)
  C2 0.0480(15) 0.0339(11) 0.0522(15) -0.0091(10) 0.0058(11) 0.0009(10)
  C3 0.0493(16) 0.0505(15) 0.0685(18) -0.0192(13) 0.0010(13) -0.0020(13)
  C4 0.0362(13) 0.0736(19) 0.0683(18) -0.0137(13) -0.0067(11) 0.0014(14)
  C5 0.0363(13) 0.0512(13) 0.0540(15) 0.0065(11) -0.0016(11) 0.0078(12)
  C6 0.0347(12) 0.0349(11) 0.0317(11) 0.0006(9) 0.0032(9) 0.0019(9)
  C7 0.0424(12) 0.0280(10) 0.0350(11) 0.0023(9) 0.0044(9) 0.0017(8)
  C8 0.0372(12) 0.0296(10) 0.0405(12) -0.0068(9) 0.0076(9) -0.0005(9)
  C9 0.0524(15) 0.0362(11) 0.0523(15) -0.0028(11) 0.0149(11) -0.0056(11)
  C10 0.0648(18) 0.0510(14) 0.0527(16) -0.0167(13) 0.0234(13) -0.0190(13)
  C11 0.0663(18) 0.0675(17) 0.0356(13) -0.0176(15) 0.0087(12) -0.0078(12)
  C12 0.0486(14) 0.0538(14) 0.0339(12) -0.0072(11) 0.0023(10) 0.0008(10)
  C20 0.0591(18) 0.0570(15) 0.0418(14) -0.0085(13) 0.0009(13) 0.0054(12)
  C21 0.109(3) 0.111(3) 0.0429(17) 0.022(2) 0.0045(17) 0.0133(17)
  O1 0.0571(11) 0.0771(12) 0.0400(10) 0.0093(10) 0.0057(8) 0.0055(9)
  O2 0.0598(12) 0.0834(13) 0.0515(11) 0.0163(11) 0.0007(9) 0.0118(10)
  O10 0.0565(13) 0.0928(16) 0.0798(16) 0.0000(13) 0.0111(12) 0.0166(12)
  O11 0.0554(14) 0.0713(14) 0.0963(16) 0.0008(10) 0.0124(12) -0.0062(12)
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
  Cu1 N1 3 1.9918(17) y
  Cu1 N1 . 1.9918(17) ?
  Cu1 N13 3 2.0257(18) y
  Cu1 N13 . 2.0257(18) ?
  Cu1 O14 3 2.3990(14) y
  O14 C7 . 1.408(3) y
  O14 H14 . 0.8200 ?
  O15 C7 . 1.381(2) y
  O15 H15 . 0.8200 ?
  N1 C2 . 1.342(3) ?
  N1 C6 . 1.344(3) ?
  N13 C12 . 1.334(3) ?
  N13 C8 . 1.341(3) ?
  C2 C3 . 1.371(3) ?
  C2 H2 . 0.9300 ?
  C3 C4 . 1.375(4) ?
  C3 H3 . 0.9300 ?
  C4 C5 . 1.377(3) ?
  C4 H4 . 0.9300 ?
  C5 C6 . 1.381(3) ?
  C5 H5 . 0.9300 ?
  C6 C7 . 1.537(3) ?
  C7 C8 . 1.512(3) ?
  C8 C9 . 1.381(3) ?
  C9 C10 . 1.380(4) ?
  C9 H9 . 0.9300 ?
  C10 C11 . 1.364(4) ?
  C10 H10 . 0.9300 ?
  C11 C12 . 1.376(4) ?
  C11 H11 . 0.9300 ?
  C12 H12 . 0.9300 ?
  C20 O2 . 1.240(3) ?
  C20 O1 . 1.257(3) ?
  C20 C21 . 1.508(4) ?
  C21 H21A . 0.9600 ?
  C21 H21B . 0.9600 ?
  C21 H21C . 0.9600 ?
  O10 H10A . 0.848(10) ?
  O10 H10B . 0.845(10) ?
  O11 H11A . 0.848(10) ?
  O11 H11B . 0.842(10) ?
_cod_database_code 2202268