#------------------------------------------------------------------------------
#$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008231.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_2008231
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_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 [Ho (C16 H24 N4 O8) (H2 O)], 4H2 O'
_chemical_formula_sum  'C16 H34 Ho N4 Na O13'
_chemical_formula_iupac  'Na [Ho (C16 H24 N4 O8) (H2 O)], 4H2 O'
_chemical_formula_weight  678.39
_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  8.735(2)
_cell_length_b  9.093(2)
_cell_length_c  15.640(3)
_cell_angle_alpha  82.94(3)
_cell_angle_beta  85.85(2)
_cell_angle_gamma  81.76(2)
_cell_volume  1218.2(5)
_cell_formula_units_Z  2
_cell_measurement_temperature  295(2)
_exptl_crystal_density_diffrn  1.849
_diffrn_ambient_temperature  295(2)
_refine_ls_R_factor_obs  0.024
_refine_ls_wR_factor_obs  0.061
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
  Ho 0.595750(10)
  0.252470(10)
  0.306190(10)
  0.02101(6) Uani d . 1 . Ho
  Na 0.6278(2) 0.1797(2) 0.59913(9) 0.0433(3) Uani d . 1 . Na
  O1B 0.6836(2) 0.1654(2) 0.44321(13) 0.0301(4) Uani d . 1 . O
  O4B 0.5405(2) 0.4811(2) 0.36250(14) 0.0299(4) Uani d . 1 . O
  O7B 0.3771(2) 0.3269(2) 0.22731(14) 0.0322(4) Uani d . 1 . O
  O10B 0.5104(2) 0.0203(2) 0.31016(13) 0.0300(4) Uani d . 1 . O
  O10A 0.3867(3) -0.1293(3) 0.2463(2) 0.0443(6) Uani d . 1 . O
  N1 0.8487(3) 0.0569(3) 0.3032(2) 0.0264(4) Uani d . 1 . N
  N4 0.8441(3) 0.3797(3) 0.3225(2) 0.0268(5) Uani d . 1 . N
  N7 0.6388(3) 0.4575(3) 0.1763(2) 0.0271(4) Uani d . 1 . N
  N10 0.6463(3) 0.1375(3) 0.15637(15) 0.0269(4) Uani d . 1 . N
  O1A 0.7974(3) -0.0128(3) 0.53664(14) 0.0351(5) Uani d . 1 . O
  O4A 0.6034(3) 0.6658(2) 0.4281(2) 0.0396(5) Uani d . 1 . O
  O7A 0.2421(3) 0.4727(3) 0.1265(2) 0.0494(6) Uani d . 1 . O
  C1 0.8501(3) -0.0376(3) 0.3877(2) 0.0308(6) Uani d . 1 . C
  H1A 0.956(4)  -0.087(4)  0.403(2)  0.032(9) Uiso d . 1 . H
  H1B 0.789(5)  -0.114(5)  0.383(3)  0.038(10) Uiso d . 1 . H
  C1A 0.7737(3) 0.0440(3) 0.4615(2) 0.0272(5) Uani d . 1 . C
  C2 0.9894(3) 0.1353(4) 0.2900(2) 0.0322(6) Uani d . 1 . C
  H20 1.080(4)  0.064(4)  0.299(3)  0.030(9) Uiso d . 1 . H
  H21 0.994(4)  0.162(4)  0.231(2)  0.022(8) Uiso d . 1 . H
  C3 0.9799(3) 0.2647(3) 0.3435(2) 0.0321(6) Uani d . 1 . C
  H30 0.973(4)  0.228(4)  0.410(3)  0.034(9) Uiso d . 1 . H
  H31 1.074(4)  0.313(4)  0.332(2)  0.025(8) Uiso d . 1 . H
  C4A 0.6366(3) 0.5471(3) 0.3951(2) 0.0269(5) Uani d . 1 . C
  C4 0.8036(4) 0.4714(4) 0.3947(2) 0.0322(6) Uani d . 1 . C
  H40 0.822(5)  0.403(5)  0.452(3)  0.049(12) Uiso d . 1 . H
  H41 0.862(6)  0.542(6)  0.392(3)  0.060(14) Uiso d . 1 . H
  C5 0.8845(3) 0.4767(3) 0.2428(2) 0.0331(6) Uani d . 1 . C
  H50 0.953(5)  0.561(4)  0.259(3)  0.038(10) Uiso d . 1 . H
  H51 0.951(4)  0.407(4)  0.201(2)  0.025(8) Uiso d . 1 . H
  C6 0.7421(4) 0.5621(3) 0.1991(2) 0.0315(6) Uani d . 1 . C
  H61 0.689(4)  0.629(4)  0.236(2)  0.024(8) Uiso d . 1 . H
  H60 0.776(5)  0.621(5)  0.148(3)  0.050(12) Uiso d . 1 . H
  C7 0.4833(4) 0.5407(3) 0.1589(2) 0.0330(6) Uani d . 1 . C
  H70 0.484(6)  0.596(6)  0.103(4)  0.064(14) Uiso d . 1 . H
  H71 0.465(5)  0.620(5)  0.197(3)  0.044(11) Uiso d . 1 . H
  C7A 0.3574(3) 0.4388(3) 0.1714(2) 0.0305(6) Uani d . 1 . C
  C8 0.7071(4) 0.3896(4) 0.0982(2) 0.0329(6) Uani d . 1 . C
  H81 0.813(5)  0.356(4)  0.107(3)  0.031(9) Uiso d . 1 . H
  H80 0.699(5)  0.470(5)  0.047(3)  0.038(10) Uiso d . 1 . H
  C9 0.6288(3) 0.2579(3) 0.0812(2) 0.0299(6) Uani d . 1 . C
  H90 0.520(4)  0.291(4)  0.073(2)  0.034(8) Uiso d . 1 . H
  H91 0.675(4)  0.219(4)  0.029(3)  0.036(9) Uiso d . 1 . H
  C10A 0.4708(3) -0.0293(3) 0.2438(2) 0.0295(6) Uani d . 1 . C
  C10 0.5250(4) 0.0402(4) 0.1552(2) 0.0343(6) Uani d . 1 . C
  H10B 0.429(5)  0.096(5)  0.129(3)  0.050(12) Uiso d . 1 . H
  H10A 0.566(6)  -0.041(6)  0.120(3)  0.064(14) Uiso d . 1 . H
  C11 0.8029(4) 0.0486(4) 0.1491(2) 0.0329(6) Uani d . 1 . C
  H11B 0.806(4)  -0.022(4)  0.104(2)  0.032(9) Uiso d . 1 . H
  H11A 0.871(5)  0.125(5)  0.130(3)  0.037(10) Uiso d . 1 . H
  C12 0.8493(4) -0.0412(3) 0.2336(2) 0.0321(6) Uani d . 1 . C
  H121 0.775(4)  -0.107(4)  0.250(2)  0.018(7) Uiso d . 1 . H
  H120 0.953(5)  -0.097(4)  0.221(3)  0.028(9) Uiso d . 1 . H
  OW1 0.3681(2) 0.2558(3) 0.40668(15) 0.0324(4) Uani d . 1 . O
  H100 0.368(5)  0.295(5)  0.456(3)  0.049(12) Uiso d . 1 . H
  H101 0.326(6)  0.182(6)  0.415(3)  0.056(14) Uiso d . 1 . H
  OW2 0.7762(5) 0.3780(5) 0.6246(3) 0.0727(11) Uani d . 1 . O
  H200 0.686(10)  0.442(8)  0.628(5)  0.11(2)  Uiso d . 1 . H
  H201 0.825(11)  0.407(10)  0.652(6)  0.13(4)  Uiso d . 1 . H
  OW3 0.2035(4) 0.9331(5) 0.1007(3) 0.0646(9) Uani d . 1 . O
  H301 0.234(6)  0.914(6)  0.141(4)  0.056(16) Uiso d . 1 . H
  H300 0.191(9)  1.027(9)  0.084(5)  0.11(3)  Uiso d . 1 . H
  OW4 -0.0296(4) 0.2828(4) -0.0759(2) 0.0570(8) Uani d . 1 . O
  H400 -0.059(6)  0.218(6)  -0.070(4)  0.052(16) Uiso d . 1 . H
  H401 -0.089(7)  0.355(7)  -0.085(4)  0.083(19) Uiso d . 1 . H
  OW5 0.1381(7) 0.2350(5) 0.0669(3) 0.104(2) Uani d . 1 . O
  H500 0.196(4)  0.287(4)  0.087(3)  0.027(9) Uiso d . 1 . H
  H501 0.1294 0.2800 0.0125 0.064 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
  Ho 0.02214(8) 0.02172(8) 0.01899(8) -0.00157(4) -0.00326(4) -0.00200(4)
  Na 0.0425(7) 0.0458(7) 0.0381(7) 0.0015(6) 0.0034(6) -0.0030(6)
  O1B 0.0313(10) 0.0325(10) 0.0244(10) 0.0026(8) -0.0043(8) -0.0015(8)
  O4B 0.0284(9) 0.0279(9) 0.0343(11) -0.0020(7) -0.0022(8) -0.0087(8)
  O7B 0.0281(9) 0.0376(11) 0.0295(11) -0.0026(8) -0.0059(8) 0.0026(9)
  O10B 0.0373(10) 0.0285(10) 0.0254(10) -0.0075(8) -0.0033(8) -0.0041(8)
  O10A 0.061(2) 0.0409(13) 0.0374(13) -0.0251(11) -0.0082(11) -0.0044(10)
  N1 0.0272(10) 0.0269(11) 0.0242(11) 0.0008(8) -0.0025(9) -0.0041(9)
  N4 0.0237(10) 0.0276(11) 0.0292(12) -0.0030(8) -0.0029(9) -0.0034(9)
  N7 0.0295(11) 0.0261(11) 0.0246(11) -0.0025(8) -0.0020(9) 0.0000(9)
  N10 0.0301(11) 0.0294(11) 0.0212(11) -0.0021(9) -0.0013(9) -0.0050(9)
  O1A 0.0377(11) 0.0387(11) 0.0266(11) -0.0026(9) -0.0066(9) 0.0056(9)
  O4A 0.0478(12) 0.0309(10) 0.0414(13) 0.0009(9) -0.0071(10) -0.0144(9)
  O7A 0.0421(13) 0.0477(14) 0.058(2) 0.0005(11) -0.0259(12) 0.0038(12)
  C1 0.0338(14) 0.0268(13) 0.0291(14) 0.0035(11) -0.0054(11) 0.0007(11)
  C1A 0.0249(11) 0.0304(13) 0.0259(13) -0.0059(10) -0.0042(10) 0.0022(11)
  C2 0.0245(12) 0.0348(15) 0.036(2) 0.0013(11) -0.0013(11) -0.0037(12)
  C3 0.0242(12) 0.0339(14) 0.039(2) -0.0028(10) -0.0083(11) -0.0047(12)
  C4A 0.0298(12) 0.0248(12) 0.0251(13) -0.0025(10) -0.0014(10) -0.0006(10)
  C4 0.0304(13) 0.0310(13) 0.038(2) -0.0043(11) -0.0075(12) -0.0100(12)
  C5 0.0299(13) 0.0347(14) 0.035(2) -0.0095(11) -0.0009(11) 0.0018(12)
  C6 0.0359(14) 0.0263(13) 0.0314(15) -0.0072(11) -0.0025(12) 0.0038(11)
  C7 0.0357(14) 0.0276(13) 0.033(2) 0.0019(11) -0.0086(12) 0.0029(12)
  C7A 0.0289(13) 0.0336(14) 0.0274(14) 0.0038(11) -0.0068(11) -0.0040(11)
  C8 0.0380(15) 0.0369(15) 0.0226(14) -0.0066(12) 0.0045(11) -0.0005(11)
  C9 0.0374(14) 0.0341(14) 0.0169(12) -0.0061(11) 0.0076(10) -0.0017(10)
  C10A 0.0340(14) 0.0264(12) 0.0287(14) -0.0035(10) -0.0055(11) -0.0035(11)
  C10 0.042(2) 0.037(2) 0.0266(14) -0.0111(13) -0.0042(12) -0.0078(12)
  C11 0.0347(14) 0.0361(15) 0.0264(14) 0.0044(12) -0.0002(11) -0.0096(12)
  C12 0.0353(14) 0.0299(14) 0.0298(15) 0.0050(11) -0.0025(11) -0.0089(11)
  OW1 0.0306(10) 0.0407(12) 0.0275(11) -0.0106(9) 0.0016(8) -0.0057(9)
  OW2 0.052(2) 0.072(2) 0.096(3) -0.008(2) 0.010(2) -0.023(2)
  OW3 0.070(2) 0.064(2) 0.064(2) -0.010(2) -0.027(2) -0.011(2)
  OW4 0.0457(15) 0.047(2) 0.076(2) -0.0004(14) -0.0130(14) 0.004(2)
  OW5 0.152(4) 0.063(2) 0.107(4) -0.039(3) -0.072(3) 0.012(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
  Ho O7B . 2.323(2) yes
  Ho O4B . 2.330(2) yes
  Ho O10B . 2.330(2) yes
  Ho O1B . 2.336(2) yes
  Ho OW1 . 2.443(2) yes
  Ho N7 . 2.628(2) yes
  Ho N1 . 2.631(2) yes
  Ho N4 . 2.642(2) yes
  Ho N10 . 2.665(2) yes
  Na O4A 2_666 2.323(3) yes
  Na O1A . 2.384(3) yes
  Na O10A 2_656 2.402(3) yes
  Na OW2 . 2.452(5) yes
  Na O1B . 2.467(3) yes
  Na O10B 2_656 2.554(3) yes
  Na C1A . 2.753(3) ?
  Na C10A 2_656 2.803(3) ?
  O1B C1A . 1.275(3) ?
  O4B C4A . 1.268(3) ?
  O7B C7A . 1.258(4) ?
  O10B C10A . 1.270(4) ?
  O10B Na 2_656 2.554(3) ?
  O10A C10A . 1.244(4) ?
  O10A Na 2_656 2.402(3) ?
  N1 C1 . 1.485(4) ?
  N1 C12 . 1.489(4) ?
  N1 C2 . 1.497(4) ?
  N4 C4 . 1.478(4) ?
  N4 C5 . 1.488(4) ?
  N4 C3 . 1.491(4) ?
  N7 C7 . 1.483(4) ?
  N7 C8 . 1.483(4) ?
  N7 C6 . 1.490(4) ?
  N10 C10 . 1.477(4) ?
  N10 C11 . 1.490(4) ?
  N10 C9 . 1.506(4) ?
  O1A C1A . 1.243(4) ?
  O4A C4A . 1.242(4) ?
  O4A Na 2_666 2.323(3) ?
  O7A C7A . 1.250(4) ?
  C1 C1A . 1.513(4) ?
  C2 C3 . 1.514(4) ?
  C4A C4 . 1.521(4) ?
  C5 C6 . 1.527(4) ?
  C7 C7A . 1.524(4) ?
  C8 C9 . 1.520(4) ?
  C10A C10 . 1.522(4) ?
  C10A Na 2_656 2.803(3) ?
  C11 C12 . 1.515(4) ?