data_2013949
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2004
_journal_volume  60
_journal_page_first  m275
_journal_page_last  m277
_publ_section_title
;
Di-\m-aqua-bis[(N-salicylidene-\b-alaninato-\k^3^O,N,O')copper(II)]
urea disolvate
;
loop_
_publ_author_name
  'O\<lga \<Svajlenov\'a'
  'J\'an Van\<co'
  'Jarom\'ir Marek'
_chemical_formula_moiety  'C20 H22 Cu2 N2 O8, 2C H4 N2 O'
_chemical_formula_sum  'C22 H30 Cu2 N6 O10'
_chemical_formula_iupac  '[Cu2 (C10 H9 N O3)2 (H2 O)2], 2C H4 N2 O'
_chemical_formula_weight  665.62
_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  7.3218(10)
_cell_length_b  9.0547(14)
_cell_length_c  10.7935(15)
_cell_angle_alpha  105.638(13)
_cell_angle_beta  108.079(12)
_cell_angle_gamma  98.697(12)
_cell_volume  633.14(18)
_cell_formula_units_Z  1
_cell_measurement_temperature  120(2)
_exptl_crystal_density_diffrn  1.746
_diffrn_ambient_temperature  120(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 0.53149(4) 0.69727(3) 0.07211(3) 0.01315(14) Uani d . 1 . . Cu
  O1 0.2898(2) 0.5182(2) 0.00128(17) 0.0131(4) Uani d . 1 . . O
  H1V 0.1761 0.5220 -0.0631 0.016 Uiso d R 1 . . H
  H1W 0.2531 0.5040 0.0719 0.016 Uiso d R 1 . . H
  O2 0.5760(3) 0.6614(2) 0.24738(18) 0.0158(4) Uani d . 1 . . O
  O3 0.7636(3) 0.6449(3) 0.4452(2) 0.0271(5) Uani d . 1 . . O
  O4 0.4524(3) 0.7080(2) -0.11013(18) 0.0155(4) Uani d . 1 . . O
  N1 0.7516(3) 0.8858(2) 0.1500(2) 0.0142(5) Uani d . 1 . . N
  C1 0.7449(4) 0.6912(3) 0.3453(3) 0.0156(6) Uani d . 1 . . C
  C2 0.9230(4) 0.7899(3) 0.3364(3) 0.0162(6) Uani d . 1 . . C
  H2A 0.9650 0.7234 0.2665 0.019 Uiso calc R 1 . . H
  H2B 1.0346 0.8264 0.4269 0.019 Uiso calc R 1 . . H
  C3 0.8776(4) 0.9338(3) 0.2969(3) 0.0161(6) Uani d . 1 . . C
  H3A 0.8091 0.9881 0.3543 0.019 Uiso calc R 1 . . H
  H3B 1.0035 1.0096 0.3156 0.019 Uiso calc R 1 . . H
  C4 0.7886(4) 0.9779(3) 0.0833(3) 0.0164(6) Uani d . 1 . . C
  H4 0.8936 1.0716 0.1346 0.020 Uiso calc R 1 . . H
  C5 0.6868(4) 0.9529(3) -0.0605(3) 0.0150(6) Uani d . 1 . . C
  C6 0.5321(4) 0.8162(3) -0.1517(3) 0.0145(5) Uani d . 1 . . C
  C7 0.4622(4) 0.7972(3) -0.2935(3) 0.0179(6) Uani d . 1 . . C
  H7 0.3666 0.7024 -0.3575 0.021 Uiso calc R 1 . . H
  C8 0.5288(4) 0.9126(4) -0.3423(3) 0.0217(6) Uani d . 1 . . C
  H8 0.4788 0.8961 -0.4387 0.026 Uiso calc R 1 . . H
  C9 0.6694(4) 1.0538(4) -0.2506(3) 0.0231(6) Uani d . 1 . . C
  H9 0.7086 1.1361 -0.2833 0.028 Uiso calc R 1 . . H
  C10 0.7499(4) 1.0716(3) -0.1128(3) 0.0196(6) Uani d . 1 . . C
  H10 0.8499 1.1651 -0.0510 0.024 Uiso calc R 1 . . H
  O12 0.0692(3) 0.4762(2) 0.15298(19) 0.0192(4) Uani d . 1 . . O
  N13 -0.0243(3) 0.3743(3) 0.2996(2) 0.0192(5) Uani d . 1 . . N
  H13A -0.1500 0.3465 0.2443 0.023 Uiso d R 1 . . H
  H13B 0.0096 0.3544 0.3779 0.023 Uiso d R 1 . . H
  N14 0.3036(3) 0.4881(3) 0.3522(2) 0.0216(5) Uani d . 1 . . N
  H14A 0.3984 0.5368 0.3322 0.026 Uiso d R 1 . . H
  H14B 0.3331 0.4667 0.4298 0.026 Uiso d R 1 . . H
  C11 0.1149(4) 0.4467(3) 0.2647(3) 0.0143(5) Uani d . 1 . . C
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 0.0121(2) 0.0134(2) 0.0123(2) 0.00116(13) 0.00253(13) 0.00526(13)
  O1 0.0122(9) 0.0157(9) 0.0117(9) 0.0027(7) 0.0039(7) 0.0064(7)
  O2 0.0123(9) 0.0197(10) 0.0148(9) 0.0022(8) 0.0035(7) 0.0075(8)
  O3 0.0192(10) 0.0445(13) 0.0189(11) 0.0044(10) 0.0040(8) 0.0185(10)
  O4 0.0148(9) 0.0158(10) 0.0149(9) 0.0015(7) 0.0034(7) 0.0075(8)
  N1 0.0111(11) 0.0124(11) 0.0163(11) 0.0029(9) 0.0036(9) 0.0024(9)
  C1 0.0155(13) 0.0168(13) 0.0129(13) 0.0041(11) 0.0043(11) 0.0036(10)
  C2 0.0135(13) 0.0196(14) 0.0128(13) 0.0038(11) 0.0037(11) 0.0029(11)
  C3 0.0128(13) 0.0144(14) 0.0160(14) 0.0009(11) 0.0033(11) 0.0012(11)
  C4 0.0119(13) 0.0119(13) 0.0265(15) 0.0046(10) 0.0090(11) 0.0052(11)
  C5 0.0140(13) 0.0158(13) 0.0227(14) 0.0093(11) 0.0109(11) 0.0101(11)
  C6 0.0119(13) 0.0156(13) 0.0230(14) 0.0086(11) 0.0103(11) 0.0100(11)
  C7 0.0149(13) 0.0211(14) 0.0232(14) 0.0080(11) 0.0093(11) 0.0117(12)
  C8 0.0212(14) 0.0315(16) 0.0250(15) 0.0145(13) 0.0144(12) 0.0179(13)
  C9 0.0215(15) 0.0287(16) 0.0367(17) 0.0132(13) 0.0192(13) 0.0244(14)
  C10 0.0159(13) 0.0168(14) 0.0337(17) 0.0075(11) 0.0142(12) 0.0124(12)
  O12 0.0125(9) 0.0307(11) 0.0166(10) 0.0046(8) 0.0040(8) 0.0139(8)
  N13 0.0125(11) 0.0271(13) 0.0176(12) 0.0016(10) 0.0031(9) 0.0119(10)
  N14 0.0121(11) 0.0334(14) 0.0188(12) 0.0018(10) 0.0021(9) 0.0146(11)
  C11 0.0145(13) 0.0118(13) 0.0150(13) 0.0041(10) 0.0045(10) 0.0027(10)
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 O4 . 1.9046(18) ?
  Cu O2 . 1.9417(18) ?
  Cu N1 . 1.942(2) ?
  Cu O1 . 1.9922(18) ?
  Cu O1 2_665 2.5941(18) ?
  Cu Cu 2_665 3.3847(9) ?
  O1 Cu 2_665 2.5941(18) ?
  O1 H1V . 0.9161 ?
  O1 H1W . 0.9165 ?
  O2 C1 . 1.286(3) ?
  O3 C1 . 1.236(3) ?
  O4 C6 . 1.314(3) ?
  N1 C4 . 1.289(3) ?
  N1 C3 . 1.468(3) ?
  C1 C2 . 1.510(4) ?
  C2 C3 . 1.527(4) ?
  C2 H2A . 0.9900 ?
  C2 H2B . 0.9900 ?
  C3 H3A . 0.9900 ?
  C3 H3B . 0.9900 ?
  C4 C5 . 1.435(4) ?
  C4 H4 . 0.9500 ?
  C5 C6 . 1.418(4) ?
  C5 C10 . 1.423(4) ?
  C6 C7 . 1.408(4) ?
  C7 C8 . 1.381(4) ?
  C7 H7 . 0.9500 ?
  C8 C9 . 1.401(4) ?
  C8 H8 . 0.9500 ?
  C9 C10 . 1.372(4) ?
  C9 H9 . 0.9500 ?
  C10 H10 . 0.9500 ?
  O12 C11 . 1.260(3) ?
  N13 C11 . 1.335(4) ?
  N13 H13A . 0.8801 ?
  N13 H13B . 0.8796 ?
  N14 C11 . 1.336(3) ?
  N14 H14A . 0.8801 ?
  N14 H14B . 0.8795 ?