#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008232.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_2008232
_journal_name_full  'Acta Crystallographica'
_journal_year  1999
_journal_volume  C55
_journal_page_first  353
_journal_page_last  356
_publ_section_title
;
A holmium complex of a macrocyclic ligand (DOTA) and
its isostructural europium analogue
;
loop_
_publ_author_name
  'Benetollo, Franco'
  'Bombieri, Gabriella'
  'Aime, Silvio'
  'Botta, Mauro'
_chemical_formula_moiety  'Na [Eu (C16 H24 N4 O8) (H2 O)], 4H2 O'
_chemical_formula_sum  'C16 H34 Eu N4 Na O13'
_chemical_formula_iupac  'Na [Eu (C16 H24 N4 O8) (H2 O)], 4H2 O'
_chemical_formula_weight  665.42
_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  8.734(2)
_cell_length_b  9.116(3)
_cell_length_c  15.773(3)
_cell_angle_alpha  82.83(3)
_cell_angle_beta  85.34(3)
_cell_angle_gamma  81.43(2)
_cell_volume  1229.6(5)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.797
_diffrn_ambient_temperature  293(2)
_refine_ls_R_factor_obs  0.019
_refine_ls_wR_factor_obs  0.051
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_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  Eu 0.590740(10)
  0.252680(10)
  0.307250(10)
  0.02012(7) Uani d . 1 . Eu
  Na 0.62925(14) 0.17866(14) 0.59945(8) 0.0418(3) Uani d . 1 . Na
  O1B 0.6847(2) 0.1633(2) 0.44508(11) 0.0304(4) Uani d . 1 . O
  O4B 0.5375(2) 0.4867(2) 0.36352(12) 0.0304(4) Uani d . 1 . O
  O7B 0.3696(2) 0.3312(2) 0.22652(12) 0.0331(4) Uani d . 1 . O
  O10B 0.5058(2) 0.0166(2) 0.30998(12) 0.0304(4) Uani d . 1 . O
  O10A 0.3856(3) -0.1315(2) 0.24507(14) 0.0438(5) Uani d . 1 . O
  N1 0.8491(2) 0.0564(2) 0.30370(13) 0.0254(4) Uani d . 1 . N
  N4 0.8428(2) 0.3809(2) 0.32094(14) 0.0258(4) Uani d . 1 . N
  N7 0.6365(2) 0.4569(2) 0.17532(13) 0.0262(4) Uani d . 1 . N
  N10 0.6455(3) 0.1346(2) 0.15690(13) 0.0262(4) Uani d . 1 . N
  O1A 0.8015(2) -0.0149(2) 0.53602(12) 0.0345(4) Uani d . 1 . O
  O4A 0.6053(3) 0.6692(2) 0.42659(14) 0.0383(5) Uani d . 1 . O
  O7A 0.2421(3) 0.4721(3) 0.1226(2) 0.0470(6) Uani d . 1 . O
  C1 0.8529(3) -0.0377(3) 0.3876(2) 0.0300(5) Uani d . 1 . C
  H10 0.949(4)  -0.079(4)  0.401(2)  0.042(9) Uiso d . 1 . H
  H11 0.803(4)  -0.114(4)  0.386(2)  0.033(8) Uiso d . 1 . H
  C1A 0.7758(3) 0.0431(3) 0.4619(2) 0.0260(5) Uani d . 1 . C
  C2 0.9881(3) 0.1357(3) 0.2891(2) 0.0309(6) Uani d . 1 . C
  H20 1.000(4)  0.166(4)  0.232(2)  0.037(9) Uiso d . 1 . H
  H21 1.083(4)  0.059(4)  0.303(2)  0.032(8) Uiso d . 1 . H
  C3 0.9791(3) 0.2657(3) 0.3414(2) 0.0296(5) Uani d . 1 . C
  H30 1.075(4)  0.310(3)  0.3331(19) 0.026(7) Uiso d . 1 . H
  H31 0.967(4)  0.236(3)  0.402(2)  0.029(8) Uiso d . 1 . H
  C4A 0.6362(3) 0.5508(3) 0.3943(2) 0.0274(5) Uani d . 1 . C
  C4 0.8039(3) 0.4736(3) 0.3920(2) 0.0313(5) Uani d . 1 . C
  H41 0.812(4)  0.416(4)  0.438(3)  0.044(10) Uiso d . 1 . H
  H40 0.871(4)  0.547(4)  0.3915(19) 0.027(7) Uiso d . 1 . H
  C5 0.8818(3) 0.4758(3) 0.2405(2) 0.0319(6) Uani d . 1 . C
  H50 0.945(3)  0.410(3)  0.1999(19) 0.024(7) Uiso d . 1 . H
  H51 0.936(5)  0.546(5)  0.253(3)  0.069(13) Uiso d . 1 . H
  C6 0.7399(3) 0.5599(3) 0.1976(2) 0.0311(6) Uani d . 1 . C
  H60 0.677(4)  0.634(4)  0.236(2)  0.037(9) Uiso d . 1 . H
  H61 0.775(4)  0.615(4)  0.147(2)  0.036(8) Uiso d . 1 . H
  C7 0.4812(3) 0.5405(3) 0.1572(2) 0.0326(6) Uani d . 1 . C
  H70 0.455(4)  0.618(4)  0.197(2)  0.044(9) Uiso d . 1 . H
  H71 0.487(4)  0.601(4)  0.102(2)  0.037(9) Uiso d . 1 . H
  C7A 0.3538(3) 0.4406(3) 0.1692(2) 0.0298(5) Uani d . 1 . C
  C8 0.7066(4) 0.3861(3) 0.0985(2) 0.0334(6) Uani d . 1 . C
  H80 0.819(4)  0.349(4)  0.109(2)  0.033(8) Uiso d . 1 . H
  H81 0.693(4)  0.464(4)  0.050(3)  0.049(10) Uiso d . 1 . H
  C9 0.6308(3) 0.2533(3) 0.0829(2) 0.0308(6) Uani d . 1 . C
  H90 0.520(4)  0.284(3)  0.0734(18) 0.020(7) Uiso d . 1 . H
  H91 0.677(4)  0.218(4)  0.030(2)  0.036(8) Uiso d . 1 . H
  C10A 0.4690(3) -0.0325(3) 0.2435(2) 0.0287(5) Uani d . 1 . C
  C10 0.5249(4) 0.0379(3) 0.1556(2) 0.0330(6) Uani d . 1 . C
  H100 0.559(4)  -0.031(4)  0.117(2)  0.034(8) Uiso d . 1 . H
  H101 0.427(5)  0.105(5)  0.128(3)  0.063(12) Uiso d . 1 . H
  C11 0.8029(3) 0.0464(3) 0.1504(2) 0.0325(6) Uani d . 1 . C
  H110 0.801(4)  -0.027(4)  0.106(2)  0.033(8) Uiso d . 1 . H
  H111 0.873(4)  0.113(4)  0.131(2)  0.032(8) Uiso d . 1 . H
  C12 0.8486(3) -0.0421(3) 0.2350(2) 0.0316(6) Uani d . 1 . C
  H120 0.774(4)  -0.113(3)  0.2535(19) 0.023(7) Uiso d . 1 . H
  H121 0.945(4)  -0.096(4)  0.226(2)  0.035(8) Uiso d . 1 . H
  OW1 0.3599(2) 0.2579(3) 0.41033(13) 0.0334(4) Uani d . 1 . O
  H1A 0.317(5)  0.187(5)  0.419(3)  0.063(14) Uiso d . 1 . H
  H1B 0.372(5)  0.282(5)  0.456(3)  0.055(12) Uiso d . 1 . H
  OW2 0.7797(4) 0.3739(4) 0.6234(2) 0.0741(9) Uani d . 1 . O
  OW3 0.2017(4) 0.9327(4) 0.0998(2) 0.0636(8) Uani d . 1 . O
  H3A 0.235(6)  0.908(6)  0.133(3)  0.061(18) Uiso d . 1 . H
  H3B 0.203(7)  1.040(8)  0.092(4)  0.12(2)  Uiso d . 1 . H
  OW4 -0.0281(3) 0.2809(4) -0.0755(2) 0.0550(6) Uani d . 1 . O
  H4A -0.074(6)  0.219(6)  -0.080(3)  0.059(14) Uiso d . 1 . H
  H4B -0.097(6)  0.356(6)  -0.082(3)  0.076(15) Uiso d . 1 . H
  OW5 0.1363(5) 0.2362(4) 0.0662(3) 0.0949(12) Uani d . 1 . O
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
  Eu 0.02048(8) 0.02229(8) 0.01677(8) -0.00113(5) -0.00326(4) 0.00010(4)
  Na 0.0403(6) 0.0476(7) 0.0335(6) -0.0001(5) 0.0015(5) 0.0009(5)
  O1B 0.0323(9) 0.0350(10) 0.0210(8) 0.0031(8) -0.0048(7) 0.0010(7)
  O4B 0.0272(9) 0.0307(9) 0.0336(10) -0.0023(7) -0.0025(7) -0.0063(8)
  O7B 0.0281(9) 0.0415(11) 0.0279(9) -0.0041(8) -0.0067(7) 0.0053(8)
  O10B 0.0387(10) 0.0304(9) 0.0228(9) -0.0079(8) -0.0022(7) -0.0020(7)
  O10A 0.0608(14) 0.0407(12) 0.0352(11) -0.0247(11) -0.0092(10) -0.0006(9)
  N1 0.0264(10) 0.0270(10) 0.0212(10) 0.0012(8) -0.0021(8) -0.0017(8)
  N4 0.0243(10) 0.0278(11) 0.0247(10) -0.0029(8) -0.0028(8) -0.0010(8)
  N7 0.0276(11) 0.0284(11) 0.0213(10) -0.0013(8) -0.0016(8) -0.0005(8)
  N10 0.0281(11) 0.0308(11) 0.0189(10) -0.0018(9) -0.0019(8) -0.0017(8)
  O1A 0.0358(10) 0.0414(11) 0.0238(9) -0.0046(8) -0.0069(8) 0.0082(8)
  O4A 0.0477(12) 0.0309(10) 0.0372(11) 0.0012(9) -0.0069(9) -0.0131(8)
  O7A 0.0424(12) 0.0485(13) 0.0490(13) -0.0005(10) -0.0254(10) 0.0058(10)
  C1 0.0321(14) 0.0272(13) 0.0283(13) 0.0022(11) -0.0072(11) 0.0023(10)
  C1A 0.0236(12) 0.0298(13) 0.0240(12) -0.0051(10) -0.0045(9) 0.0027(10)
  C2 0.0229(12) 0.0355(14) 0.0324(14) 0.0003(11) -0.0012(10) -0.0024(11)
  C3 0.0214(12) 0.0348(14) 0.0319(14) -0.0015(10) -0.0054(10) -0.0013(11)
  C4A 0.0336(13) 0.0266(12) 0.0209(12) -0.0029(10) -0.0012(10) -0.0008(9)
  C4 0.0301(13) 0.0339(14) 0.0317(14) -0.0051(11) -0.0071(11) -0.0069(12)
  C5 0.0279(13) 0.0349(14) 0.0331(14) -0.0109(11) -0.0005(11) 0.0025(11)
  C6 0.0340(14) 0.0282(13) 0.0299(13) -0.0085(11) -0.0029(11) 0.0067(11)
  C7 0.0346(14) 0.0298(13) 0.0302(14) 0.0017(11) -0.0095(11) 0.0060(11)
  C7A 0.0292(13) 0.0319(13) 0.0262(13) 0.0049(10) -0.0066(10) -0.0025(10)
  C8 0.039(2) 0.0360(14) 0.0228(13) -0.0056(12) 0.0032(11) 0.0025(11)
  C9 0.0382(15) 0.0365(14) 0.0156(11) 0.0000(11) -0.0008(10) -0.0017(10)
  C10A 0.0323(13) 0.0272(12) 0.0264(13) -0.0022(10) -0.0046(10) -0.0025(10)
  C10 0.0396(15) 0.0389(15) 0.0232(13) -0.0105(12) -0.0033(11) -0.0068(11)
  C11 0.0336(14) 0.0375(15) 0.0241(13) 0.0045(12) 0.0002(11) -0.0071(11)
  C12 0.0321(14) 0.0313(14) 0.0293(13) 0.0060(12) -0.0037(11) -0.0056(11)
  OW1 0.0323(10) 0.0447(12) 0.0252(10) -0.0128(9) 0.0004(8) -0.0048(9)
  OW2 0.053(2) 0.069(2) 0.100(2) -0.0083(14) 0.015(2) -0.021(2)
  OW3 0.065(2) 0.065(2) 0.065(2) -0.0082(15) -0.026(2) -0.010(2)
  OW4 0.0441(14) 0.0466(15) 0.072(2) -0.0001(13) -0.0127(12) 0.0015(13)
  OW5 0.122(3) 0.063(2) 0.107(3) -0.020(2) -0.063(2) 0.003(2)
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
  Eu O7B . 2.371(2) yes
  Eu O10B . 2.373(2) yes
  Eu O4B . 2.380(2) yes
  Eu O1B . 2.390(2) yes
  Eu OW1 . 2.483(2) yes
  Eu N7 . 2.660(2) yes
  Eu N1 . 2.664(2) yes
  Eu N4 . 2.677(2) yes
  Eu N10 . 2.704(2) yes
  Eu C10A . 3.248(3) ?
  Na O4A 2_666 2.332(3) yes
  Na O1A . 2.405(3) yes
  Na O10A 2_656 2.433(3) yes
  Na OW2 . 2.446(4) yes
  Na O1B . 2.461(2) yes
  Na O10B 2_656 2.513(2) yes
  Na C1A . 2.760(3) ?
  Na C10A 2_656 2.796(3) ?
  Na C4A 2_666 3.128(3) ?
  O1B C1A . 1.267(3) ?
  O4B C4A . 1.269(3) ?
  O7B C7A . 1.260(3) ?
  O10B C10A . 1.272(3) ?
  O10B Na 2_656 2.513(2) ?
  O10A C10A . 1.238(3) ?
  O10A Na 2_656 2.433(3) ?
  N1 C1 . 1.484(3) ?
  N1 C2 . 1.491(4) ?
  N1 C12 . 1.492(3) ?
  N4 C4 . 1.475(3) ?
  N4 C5 . 1.489(3) ?
  N4 C3 . 1.493(3) ?
  N7 C7 . 1.484(3) ?
  N7 C6 . 1.486(3) ?
  N7 C8 . 1.489(3) ?
  N10 C10 . 1.474(4) ?
  N10 C11 . 1.488(3) ?
  N10 C9 . 1.489(3) ?
  O1A C1A . 1.244(3) ?
  O4A C4A . 1.235(3) ?
  O4A Na 2_666 2.332(3) ?
  O7A C7A . 1.247(3) ?
  C1 C1A . 1.521(4) ?
  C2 C3 . 1.515(4) ?
  C4A C4 . 1.527(4) ?
  C4A Na 2_666 3.128(3) ?
  C5 C6 . 1.519(4) ?
  C7 C7A . 1.526(4) ?
  C8 C9 . 1.518(4) ?
  C10A C10 . 1.528(4) ?
  C10A Na 2_656 2.796(3) ?
  C11 C12 . 1.520(4) ?