#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/06/2010602.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_2010602
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] , C5 H8 O2 , H2 O'
_chemical_formula_moiety         'C15 H25 Ho O8 , C5 H8 O2 , 2H2 O'
_chemical_formula_sum            'C20 H37 Ho O12'
_chemical_formula_weight         634.43
_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                 93.440(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.4903(11)
_cell_length_b                   11.0242(6)
_cell_length_c                   20.5442(15)
_cell_measurement_temperature    293
_cell_volume                     2597.7(3)
_diffrn_ambient_temperature      150
_exptl_crystal_density_diffrn    1.622
_[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               2010602
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 .01460(10) .01470(10) .01080(10) .00010(10) .00230(10) .00060(10)
O1 .0183(16) .0194(17) .0163(16) .0011(13) .0055(13) -.0007(13)
O2 .0189(15) .0226(18) .0152(14) .0034(13) .0074(12) .0036(13)
O3 .0206(16) .0241(18) .0175(16) .0022(14) .0060(13) .0030(14)
O4 .0246(16) .0190(17) .0150(16) .0010(13) .0092(13) .0005(13)
O5 .0191(15) .0244(19) .0183(15) .0006(14) -.0033(12) .0051(15)
O6 .0178(15) .0166(17) .0182(16) -.0012(13) -.0005(13) -.0011(13)
O7 .0242(17) .0191(18) .0169(16) -.0033(14) -.0014(14) .0076(14)
O8 .0165(16) .0174(17) .0176(16) .0001(13) .0047(13) .0012(14)
C1 .024(3) .025(3) .034(3) .005(2) .009(2) .002(2)
C2 .021(2) .019(2) .013(2) .0014(19) -.0030(18) -.0018(19)
C3 .017(2) .030(3) .022(2) .002(2) .0066(19) -.002(2)
C4 .020(2) .024(3) .015(2) -.0059(19) .0031(17) -.004(2)
C5 .026(3) .033(3) .029(3) .000(2) .012(2) .005(2)
C6 .036(3) .021(3) .024(3) .002(2) .014(2) .003(2)
C7 .021(2) .021(3) .014(2) -.0051(19) -.0004(18) .0008(19)
C8 .022(2) .027(3) .017(2) -.0017(19) .0112(19) .002(2)
C9 .021(2) .025(3) .012(2) .000(2) .0031(18) .000(2)
C10 .033(3) .024(3) .026(3) .002(2) .015(2) -.001(2)
C11 .023(2) .037(3) .035(3) .003(2) -.005(2) .003(3)
C12 .019(2) .024(3) .018(2) .0043(19) .0032(18) -.0042(19)
C13 .015(2) .028(3) .023(2) -.0025(19) .0028(19) -.001(2)
C14 .020(2) .022(2) .012(2) -.0025(19) .0038(18) -.0028(18)
C15 .027(3) .020(3) .032(3) -.005(2) .004(2) -.001(2)
O9 .045(2) .046(3) .033(2) -.002(2) .0045(19) .001(2)
O10 .0228(16) .029(2) .0218(16) -.0011(14) -.0044(13) .0035(15)
C16 .041(3) .036(3) .032(3) .006(3) -.011(2) -.002(3)
C17 .020(2) .035(3) .010(2) .002(2) .0001(18) .001(2)
C18 .018(2) .035(3) .019(2) -.003(2) -.0009(18) -.004(2)
C19 .024(2) .031(3) .013(2) -.004(2) .0034(19) .000(2)
C20 .035(3) .036(3) .029(3) -.007(2) -.006(2) .001(2)
O11 .0284(19) .035(2) .0210(18) .0017(16) .0032(15) .0016(16)
O12 .046(2) .038(2) .0180(18) -.0097(18) .0083(17) .0002(16)
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 .098950(10) .25600(2) .017370(10) .01330(10) Uani 1.000 Ho
O1 .1774(3) .0628(3) -.00892(15) .0178(9) Uani 1.000 O
O2 .2035(2) .2780(3) -.07590(14) .0186(9) Uani 1.000 O
O3 .0480(3) .1236(3) .09768(15) .0205(10) Uani 1.000 O
O4 -.0277(3) .3622(3) .08201(15) .0192(9) Uani 1.000 O
O5 .2687(2) .2352(3) .08184(14) .0208(9) Uani 1.000 O
O6 .1888(3) .4502(3) .02913(15) .0176(9) Uani 1.000 O
O7 -.0631(3) .1521(3) -.03122(16) .0202(10) Uani 1.000 O
O8 -.0093(3) .3934(3) -.05510(15) .0170(9) Uani 1.000 O
C1 .3268(4) -.0835(5) -.0139(3) .0274(17) Uani 1.000 C
C2 .2772(4) .0399(4) -.0288(2) .0178(12) Uani 1.000 C
C3 .3420(4) .1201(5) -.0651(2) .0228(14) Uani 1.000 C
C4 .3009(4) .2307(4) -.0894(2) .0196(14) Uani 1.000 C
C5 .3713(4) .3001(5) -.1365(3) .0289(17) Uani 1.000 C
C6 -.0520(4) -.0030(5) .1689(2) .0265(17) Uani 1.000 C
C7 -.0355(4) .1160(4) .1353(2) .0187(14) Uani 1.000 C
C8 -.1103(4) .2125(5) .1479(2) .0216(14) Uani 1.000 C
C9 -.1014(4) .3282(4) .1233(2) .0192(14) Uani 1.000 C
C10 -.1795(4) .4264(5) .1470(2) .0271(17) Uani 1.000 C
C11 .4608(4) .2267(5) .1270(3) .0319(16) Uani 1.000 C
C12 .3650(4) .2911(4) .0881(2) .0202(14) Uani 1.000 C
C13 .3838(4) .4076(5) .0644(2) .0219(14) Uani 1.000 C
C14 .2942(4) .4832(4) .0399(2) .0179(12) Uani 1.000 C
C15 .3210(4) .6141(5) .0269(3) .0262(17) Uani 1.000 C
O9 .2122(4) .5464(5) .1861(2) .0412(14) Uani 1.000 O
O10 .1587(3) .7770(3) .14954(16) .0248(10) Uani 1.000 O
C16 .3925(5) .5171(6) .2492(3) .0369(17) Uani 1.000 C
C17 .3068(4) .5993(5) .2134(2) .0217(14) Uani 1.000 C
C18 .3288(4) .7230(5) .2102(2) .0241(14) Uani 1.000 C
C19 .2549(4) .8074(5) .1781(2) .0226(14) Uani 1.000 C
C20 .2897(5) .9381(5) .1758(3) .0337(17) Uani 1.000 C
O11 .0619(3) .1936(4) .30302(17) .0281(11) Uani 1.000 O
O12 .2021(3) .2892(4) .21159(17) .0337(11) Uani 1.000 O
H11 .40850 -.08370 -.02120 .0420 Uiso 1.000 H
H12 .28760 -.14240 -.04180 .0420 Uiso 1.000 H
H13 .31590 -.10340 .03080 .0420 Uiso 1.000 H
H31 .41770 .09790 -.07350 .0270 Uiso 1.000 H
H51 .38270 .38180 -.12110 .0430 Uiso 1.000 H
H52 .33050 .30130 -.17860 .0430 Uiso 1.000 H
H53 .44570 .26160 -.13970 .0430 Uiso 1.000 H
H61 -.07370 -.06390 .13710 .0390 Uiso 1.000 H
H62 -.11230 .00480 .19900 .0390 Uiso 1.000 H
H63 .01960 -.02610 .19210 .0390 Uiso 1.000 H
H74 -.085(4) .163(5) -.0695(17) .0300 Uiso 1.000 H
H75 -.080(5) .083(3) -.023(3) .0300 Uiso 1.000 H
H81 -.17070 .19730 .17490 .0260 Uiso 1.000 H
H84 .021(4) .460(3) -.065(3) .0260 Uiso 1.000 H
H85 -.073(3) .422(5) -.047(3) .0260 Uiso 1.000 H
H101 -.13680 .47510 .17890 .0410 Uiso 1.000 H
H102 -.24530 .39020 .16620 .0410 Uiso 1.000 H
H103 -.20620 .47650 .11090 .0410 Uiso 1.000 H
H111 .53330 .26810 .12220 .0480 Uiso 1.000 H
H112 .46670 .14490 .11160 .0480 Uiso 1.000 H
H113 .44370 .22590 .17220 .0480 Uiso 1.000 H
H131 .46000 .43630 .06500 .0260 Uiso 1.000 H
H151 .40350 .62380 .02360 .0400 Uiso 1.000 H
H152 .29570 .66330 .06190 .0400 Uiso 1.000 H
H153 .28090 .63880 -.01330 .0400 Uiso 1.000 H
H94 .205(11) .467(4) .191(6) .0620 Uiso .56(9) H
H161 .37750 .51610 .29470 .0550 Uiso 1.000 H
H162 .47020 .54600 .24410 .0550 Uiso 1.000 H
H163 .38470 .43650 .23190 .0550 Uiso 1.000 H
H181 .39750 .75170 .23080 .0290 Uiso 1.000 H
H201 .37140 .94380 .16870 .0500 Uiso 1.000 H
H202 .27450 .97640 .21640 .0500 Uiso 1.000 H
H203 .24570 .97790 .14080 .0500 Uiso 1.000 H
H95 .158(10) .594(13) .168(7) .0620 Uiso .44(9) H
H114 .104(4) .193(6) .338(2) .0420 Uiso 1.000 H
H115 -.005(3) .221(5) .306(3) .0420 Uiso 1.000 H
H124 .199(6) .241(5) .180(2) .0500 Uiso 1.000 H
H125 .156(5) .254(5) .236(3) .0500 Uiso 1.000 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 . . 2.387(3) yes
Ho1 O2 . . 2.334(3) yes
Ho1 O3 . . 2.305(3) yes
Ho1 O4 . . 2.342(3) yes
Ho1 O5 . . 2.302(3) yes
Ho1 O6 . . 2.383(3) yes
Ho1 O7 . . 2.356(3) yes
Ho1 O8 . . 2.416(3) yes
O1 C2 . . 1.266(6) no
O2 C4 . . 1.280(5) no
O3 C7 . . 1.270(6) no
O4 C9 . . 1.290(5) no
O5 C12 . . 1.266(5) no
O6 C14 . . 1.271(6) no
O7 H75 . . .81(4) no
O7 H74 . . .82(4) no
O8 H84 . . .84(4) no
O8 H85 . . .82(4) no
O9 C17 . . 1.328(7) no
O10 C19 . . 1.265(6) no
O9 H94 . . .89(5) no
O9 H95 . . .88(13) no
O11 H115 . . .83(4) no
O11 H114 . . .84(4) no
O12 H124 . . .84(5) no
O12 H125 . . .85(6) no
C1 C2 . . 1.499(7) no
C2 C3 . . 1.400(7) no
C3 C4 . . 1.389(7) no
C4 C5 . . 1.507(7) no
C6 C7 . . 1.500(7) no
C7 C8 . . 1.401(7) no
C8 C9 . . 1.378(7) no
C9 C10 . . 1.506(7) no
C11 C12 . . 1.500(7) no
C12 C13 . . 1.395(7) no
C13 C14 . . 1.395(7) no
C14 C15 . . 1.503(7) no
C1 H13 . . .9597 no
C1 H12 . . .9602 no
C1 H11 . . .9595 no
C3 H31 . . .9297 no
C5 H51 . . .9610 no
C5 H52 . . .9588 no
C5 H53 . . .9602 no
C6 H61 . . .9593 no
C6 H62 . . .9598 no
C6 H63 . . .9601 no
C8 H81 . . .9293 no
C10 H103 . . .9602 no
C10 H101 . . .9591 no
C10 H102 . . .9603 no
C11 H113 . . .9607 no
C11 H111 . . .9601 no
C11 H112 . . .9594 no
C13 H131 . . .9304 no
C15 H152 . . .9596 no
C15 H151 . . .9604 no
C15 H153 . . .9607 no
C16 C17 . . 1.498(8) no
C17 C18 . . 1.389(8) no
C18 C19 . . 1.398(7) no
C19 C20 . . 1.497(8) no
C16 H161 . . .9607 no
C16 H162 . . .9596 no
C16 H163 . . .9592 no
C18 H181 . . .9286 no
C20 H202 . . .9602 no
C20 H203 . . .9600 no
C20 H201 . . .9607 no