#------------------------------------------------------------------------------
#$Date: 2011-01-02 22:00:31 +0200 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2010601.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_2010601
loop_
_publ_author_name
'Kooijman, Huub'
'Nijsen, Frank'
'Spek, Anthony L.'
'Schip, Fred van het'
_publ_section_title
;
Diaquatris(pentane-2,4-dionato-O,O')holmium(III) monohydrate and
diaquatris(pentane-2,4-dionato-O,O')holmium(III) 4-hydroxypentan-2-one solvate
dihydrate
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              156
_journal_page_last               158
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Ho (C5 H7 O2)3 (H2 O)2] , H2 O'
_chemical_formula_moiety         'C15 H25 Ho O8 , H2 O'
_chemical_formula_sum            'C15 H27 Ho O9'
_chemical_formula_weight         516.30
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 119.292(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.242(2)
_cell_length_b                   21.782(6)
_cell_length_c                   12.557(3)
_cell_measurement_temperature    150
_cell_volume                     1966.1(9)
_diffrn_ambient_temperature      150
_exptl_crystal_density_diffrn    1.744
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2010601
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,1/2-z
-x,-y,-z
x,1/2-y,1/2+z
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
Ho1 .0172(2) .0263(2) .0146(2) .00050(10) .00520(10) -.00040(10)
O1 .026(3) .030(3) .024(3) -.003(2) .010(2) -.003(2)
O2 .020(2) .033(3) .025(3) -.002(2) .004(2) -.004(2)
O3 .023(3) .042(3) .017(2) .005(2) .007(2) -.004(2)
O4 .021(2) .041(3) .019(2) .001(2) .007(2) -.001(2)
O5 .020(2) .034(3) .022(2) .004(2) .006(2) .002(2)
O6 .026(3) .027(3) .018(2) .003(2) .009(2) .002(2)
O7 .018(2) .032(3) .018(2) .005(2) .003(2) .002(2)
O8 .017(2) .045(3) .016(2) -.002(2) .005(2) -.003(2)
C1 .034(4) .036(4) .034(4) -.001(3) .011(4) .003(3)
C2 .021(3) .035(4) .016(3) .001(3) .009(3) .002(3)
C3 .018(3) .023(3) .020(3) -.006(3) .004(3) -.004(3)
C4 .020(3) .039(4) .015(3) -.005(3) .008(3) -.004(3)
C5 .030(4) .038(4) .022(4) -.005(3) .010(3) -.001(3)
C6 .037(4) .060(6) .026(4) .007(4) .013(4) -.013(4)
C7 .027(4) .037(4) .024(4) -.002(3) .013(3) .000(3)
C8 .033(4) .039(4) .024(4) .007(3) .013(3) -.006(3)
C9 .022(4) .040(4) .026(4) .007(3) .011(3) .009(3)
C10 .025(4) .058(5) .028(4) .012(4) .016(3) .003(4)
C11 .033(4) .033(4) .048(5) .003(3) .008(4) -.002(4)
C12 .027(4) .033(4) .029(4) .000(3) .016(3) -.004(3)
C13 .025(4) .029(4) .026(4) .007(3) .012(3) .003(3)
C14 .020(3) .039(4) .017(3) .003(3) .011(3) .004(3)
C15 .021(4) .043(4) .021(4) .005(3) .003(3) .004(3)
O9 .020(3) .068(4) .027(3) -.005(3) .004(2) -.009(3)
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_occupancy
_atom_site_type_symbol
Ho1 .15075(4) .029020(10) .77056(3) .02050(10) Uani 1.000 Ho
O1 .2537(6) -.0663(2) .8708(4) .0276(17) Uani 1.000 O
O2 -.0779(6) -.0425(2) .6565(4) .0290(16) Uani 1.000 O
O3 .2452(6) .0527(2) .9773(4) .0285(16) Uani 1.000 O
O4 -.0995(6) .0718(2) .7813(4) .0282(14) Uani 1.000 O
O5 .2563(6) .1284(2) .7856(4) .0272(14) Uani 1.000 O
O6 -.0497(6) .0789(2) .5801(4) .0244(16) Uani 1.000 O
O7 .4873(6) .0317(2) .8751(4) .0252(14) Uani 1.000 O
O8 .2527(6) -.0093(2) .6371(4) .0273(14) Uani 1.000 O
C1 .3454(11) -.1699(3) .9180(7) .037(2) Uani 1.000 C
C2 .2168(9) -.1211(3) .8345(6) .0240(19) Uani 1.000 C
C3 .0613(9) -.1393(3) .7243(6) .0226(17) Uani 1.000 C
C4 -.0776(9) -.0999(3) .6421(6) .0249(19) Uani 1.000 C
C5 -.2402(10) -.1268(3) .5296(6) .031(2) Uani 1.000 C
C6 .3113(11) .1010(4) 1.1620(7) .042(3) Uani 1.000 C
C7 .1931(10) .0928(3) 1.0264(6) .029(2) Uani 1.000 C
C8 .0320(10) .1279(3) .9644(6) .032(2) Uani 1.000 C
C9 -.1096(9) .1149(3) .8461(6) .030(2) Uani 1.000 C
C10 -.2882(10) .1514(4) .7905(7) .036(3) Uani 1.000 C
C11 .2831(11) .2361(4) .7963(8) .043(3) Uani 1.000 C
C12 .1763(10) .1789(3) .7374(7) .029(2) Uani 1.000 C
C13 -.0005(9) .1839(3) .6349(6) .027(2) Uani 1.000 C
C14 -.1036(9) .1340(3) .5633(6) .0245(19) Uani 1.000 C
C15 -.2921(9) .1476(4) .4550(6) .031(2) Uani 1.000 C
O9 .5699(7) .0149(3) .6226(5) .0415(19) Uani 1.000 O
H11 .47440 -.15570 .95380 .0550 Uiso 1.000 H
H12 .32990 -.20760 .87120 .0550 Uiso 1.000 H
H13 .31550 -.17820 .98310 .0550 Uiso 1.000 H
H31 .04970 -.18170 .70410 .0270 Uiso 1.000 H
H51 -.35530 -.11920 .53240 .0470 Uiso 1.000 H
H52 -.22200 -.17110 .52710 .0470 Uiso 1.000 H
H53 -.24880 -.10750 .45660 .0470 Uiso 1.000 H
H61 .29480 .14270 1.18460 .0630 Uiso 1.000 H
H62 .44230 .09460 1.18560 .0630 Uiso 1.000 H
H63 .27400 .07110 1.20440 .0630 Uiso 1.000 H
H74 .558(9) .005(2) .908(6) .0380 Uiso 1.000 H
H75 .530(9) .057(2) .927(5) .0380 Uiso 1.000 H
H81 .01780 .16270 1.00480 .0390 Uiso 1.000 H
H84 .341(7) -.003(4) .631(6) .0410 Uiso 1.000 H
H85 .190(9) -.028(3) .577(5) .0410 Uiso 1.000 H
H101 -.26670 .19080 .83300 .0540 Uiso 1.000 H
H102 -.38380 .12840 .79840 .0540 Uiso 1.000 H
H103 -.33000 .15880 .70390 .0540 Uiso 1.000 H
H111 .20490 .27200 .75700 .0650 Uiso 1.000 H
H112 .39450 .23780 .78720 .0650 Uiso 1.000 H
H113 .31980 .23590 .88320 .0650 Uiso 1.000 H
H131 -.05410 .22370 .61240 .0320 Uiso 1.000 H
H151 -.33380 .18820 .46500 .0470 Uiso 1.000 H
H152 -.38150 .11650 .44990 .0470 Uiso 1.000 H
H153 -.28310 .14680 .38010 .0470 Uiso 1.000 H
H94 .647(10) .038(4) .668(8) .0620 Uiso 1.000 H
H95 .620(16) .000(8) .589(14) .0620 Uiso .500 H
H96 .626(15) -.016(3) .640(16) .0620 Uiso .500 H
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ho1 O1 . . 2.360(4) yes
Ho1 O2 . . 2.321(5) yes
Ho1 O3 . . 2.374(5) yes
Ho1 O4 . . 2.327(5) yes
Ho1 O5 . . 2.306(5) yes
Ho1 O6 . . 2.401(4) yes
Ho1 O7 . . 2.420(5) yes
Ho1 O8 . . 2.364(5) yes
O1 C2 . . 1.261(8) no
O2 C4 . . 1.263(8) no
O3 C7 . . 1.260(9) no
O4 C9 . . 1.271(8) no
O5 C12 . . 1.273(8) no
O6 C14 . . 1.261(8) no
O7 H75 . . .79(5) no
O7 H74 . . .78(6) no
O8 H84 . . .78(7) no
O8 H85 . . .79(6) no
O9 H96 . . .78(10) no
O9 H95 . . .79(16) no
O9 H94 . . .79(9) no
C1 C2 . . 1.505(10) no
C2 C3 . . 1.407(10) no
C3 C4 . . 1.399(10) no
C4 C5 . . 1.511(10) no
C6 C7 . . 1.502(10) no
C7 C8 . . 1.394(11) no
C8 C9 . . 1.397(10) no
C9 C10 . . 1.510(12) no
C11 C12 . . 1.496(11) no
C12 C13 . . 1.399(11) no
C13 C14 . . 1.402(10) no
C14 C15 . . 1.511(10) no
C1 H13 . . .9792 no
C1 H11 . . .9800 no
C1 H12 . . .9811 no
C3 H31 . . .9501 no
C5 H51 . . .9804 no
C5 H52 . . .9794 no
C5 H53 . . .9790 no
C6 H63 . . .9810 no
C6 H62 . . .9798 no
C6 H61 . . .9807 no
C8 H81 . . .9506 no
C10 H101 . . .9799 no
C10 H102 . . .9789 no
C10 H103 . . .9801 no
C11 H113 . . .9794 no
C11 H111 . . .9794 no
C11 H112 . . .9799 no
C13 H131 . . .9510 no
C15 H151 . . .9789 no
C15 H152 . . .9797 no
C15 H153 . . .9791 no