#------------------------------------------------------------------------------
#$Date: 2008-01-26 14:05:32 +0100 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008273.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_2008273
_journal_name_full  'Acta Crystallographica'
_journal_year  1999
_journal_volume  C55
_journal_page_first  291
_journal_page_last  293
_publ_section_title
;
Ca~2~(H~3~O)~2~[V~10~O~28~]^.^16H~2~O
;
loop_
_publ_author_name
  'Strukan, Neven'
  'Cindri\'c, Marina'
  'Kamenar, Boris'
_chemical_formula_moiety  '(Ca 2+)2, (H3O +)2, (V10 O28 6-), 16(H2 O)'
_chemical_formula_sum  'H38 O46 Ca2 V10'
_chemical_formula_structural  '(Ca)2 (H3O)2 (V10 O28) 16(H2 O)'
_chemical_formula_iupac  'Ca2 (H3 O1)2 [V10 O28], 16H2 O1'
_chemical_formula_weight  1363.848
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  9.7172(6)
_cell_length_b  10.2638(5)
_cell_length_c  10.5991(4)
_cell_angle_alpha  89.996(4)
_cell_angle_beta  102.938(4)
_cell_angle_gamma  110.121(4)
_cell_volume  963.92(9)
_cell_formula_units_Z  1
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  2.35
_diffrn_ambient_temperature  293(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
  V1 0.84763(4) -0.27091(4) 0.40686(3) 0.01982(8) Uani d . 1 . . V
  V2 1.01784(4) -0.04025(4) 0.25285(3) 0.01822(8) Uani d . 1 . . V
  V3 1.02336(4) 0.26092(4) 0.29384(4) 0.02200(8) Uani d . 1 . . V
  V4 0.68579(4) -0.19824(4) 0.60353(4) 0.02147(8) Uani d . 1 . . V
  V5 0.84545(4) 0.03551(3) 0.44780(3) 0.01577(7) Uani d . 1 . . V
  O1 1.07376(15) 0.09918(14) 0.43186(13) 0.0170(3) Uani d . 1 . . O
  O2 0.94047(16) 0.15858(15) 0.60257(14) 0.0184(3) Uani d . 1 . . O
  O3 0.82781(15) -0.10452(15) 0.31784(13) 0.0180(3) Uani d . 1 . . O
  O4 1.22401(17) 0.30403(16) 0.29391(15) 0.0238(3) Uani d . 1 . . O
  O5 0.92378(18) -0.35687(15) 0.54144(15) 0.0234(3) Uani d . 1 . . O
  O6 0.66899(17) -0.29985(16) 0.45206(15) 0.0232(3) Uani d . 1 . . O
  O7 0.96603(17) 0.10238(16) 0.18072(14) 0.0220(3) Uani d . 1 . . O
  O8 1.21929(16) 0.04428(16) 0.26740(14) 0.0215(3) Uani d . 1 . . O
  O9 0.82444(16) 0.15750(15) 0.34517(14) 0.0215(3) Uani d . 1 . . O
  O10 0.67591(16) -0.04396(16) 0.48191(15) 0.0216(3) Uani d . 1 . . O
  O11 0.9717(2) 0.36607(19) 0.19932(18) 0.0352(4) Uani d . 1 . . O
  O12 0.51587(18) -0.25208(19) 0.62120(17) 0.0322(4) Uani d . 1 . . O
  O13 0.7995(2) -0.38356(18) 0.28505(17) 0.0323(4) Uani d . 1 . . O
  O14 0.96441(18) -0.15449(17) 0.13019(15) 0.0275(3) Uani d . 1 . . O
  Ca 0.66038(5) 0.26588(5) -0.08695(4) 0.02440(10) Uani d . 1 . . Ca
  OH3O 0.7869(2) -0.6424(2) 0.5522(2) 0.0455(5) Uani d . 1 . . O
  H1 0.8449 -0.5444 0.5569 0.068 Uiso d . 1 . . H
  H2 0.6972 -0.6668 0.4815 0.068 Uiso d . 1 . . H
  H3 0.8485 -0.7042 0.5651 0.068 Uiso d . 1 . . H
  OW1 0.6122(2) 0.13482(19) -0.29802(17) 0.0340(4) Uani d . 1 . . O
  H11 0.5254 0.0999 -0.3534 0.051 Uiso d . 1 . . H
  H12 0.6311 0.0651 -0.3059 0.051 Uiso d . 1 . . H
  OW2 0.74576(18) 0.07273(17) -0.03426(15) 0.0270(3) Uani d . 1 . . O
  H21 0.8269 0.0810 0.0288 0.041 Uiso d . 1 . . H
  H22 0.7613 0.0219 -0.1001 0.041 Uiso d . 1 . . H
  OW3 0.5977(2) 0.41033(19) -0.26022(19) 0.0385(4) Uani d . 1 . . O
  H31 0.6443 0.4999 -0.2720 0.058 Uiso d . 1 . . H
  H32 0.5150 0.3752 -0.3108 0.058 Uiso d . 1 . . H
  OW4 0.9048(2) 0.36157(19) -0.1280(2) 0.0407(5) Uani d . 1 . . O
  H41 0.9570 0.4475 -0.1423 0.061 Uiso d . 1 . . H
  H42 0.9617 0.3027 -0.1237 0.061 Uiso d . 1 . . H
  OW5 0.4032(2) 0.1410(2) -0.11776(19) 0.0445(5) Uani d . 1 . . O
  H51 0.3664 0.0582 -0.0741 0.067 Uiso d . 1 . . H
  H52 0.3411 0.1316 -0.1867 0.067 Uiso d . 1 . . H
  OW6 0.6098(2) 0.2082(3) 0.12881(19) 0.0467(5) Uani d . 1 . . O
  H61 0.6672 0.1782 0.2041 0.070 Uiso d . 1 . . H
  H62 0.6268 0.2961 0.1143 0.070 Uiso d . 1 . . H
  OW7 0.7158(3) 0.4828(2) 0.0254(2) 0.0603(7) Uani d . 1 . . O
  H71 0.7200 0.5578 -0.0077 0.090 Uiso d . 1 . . H
  H72 0.7323 0.5079 0.1121 0.090 Uiso d . 1 . . H
  OW8 1.3361(3) 0.2903(3) 0.0749(2) 0.0651(7) Uani d . 1 . . O
  H81 1.2655 0.2614 0.1235 0.098 Uiso d . 1 . . H
  H82 1.3404 0.2440 -0.0018 0.098 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
  V1 0.02098(17) 0.01641(16) 0.01853(16) 0.00422(13) 0.00149(13) -0.00164(12)
  V2 0.01767(16) 0.02201(17) 0.01384(15) 0.00679(13) 0.00185(12) -0.00056(12)
  V3 0.02192(17) 0.02123(17) 0.02221(17) 0.00819(14) 0.00307(14) 0.00702(13)
  V4 0.01582(16) 0.02401(18) 0.02180(17) 0.00429(13) 0.00336(13) 0.00302(13)
  V5 0.01408(15) 0.01760(16) 0.01480(15) 0.00663(12) 0.00013(12) 0.00083(12)
  O1 0.0172(6) 0.0186(7) 0.0148(6) 0.0068(5) 0.0020(5) 0.0018(5)
  O2 0.0189(7) 0.0186(7) 0.0177(7) 0.0081(5) 0.0018(5) 0.0000(5)
  O3 0.0149(6) 0.0215(7) 0.0148(6) 0.0054(5) -0.0003(5) -0.0009(5)
  O4 0.0222(7) 0.0239(8) 0.0234(7) 0.0060(6) 0.0050(6) 0.0068(6)
  O5 0.0271(8) 0.0174(7) 0.0253(8) 0.0083(6) 0.0047(6) 0.0031(6)
  O6 0.0189(7) 0.0230(7) 0.0218(7) 0.0021(6) 0.0014(6) -0.0001(6)
  O7 0.0221(7) 0.0267(8) 0.0162(7) 0.0093(6) 0.0015(6) 0.0033(6)
  O8 0.0178(7) 0.0272(8) 0.0183(7) 0.0077(6) 0.0027(5) 0.0008(6)
  O9 0.0215(7) 0.0237(7) 0.0203(7) 0.0110(6) 0.0020(6) 0.0054(6)
  O10 0.0152(6) 0.0270(8) 0.0214(7) 0.0073(6) 0.0021(5) 0.0018(6)
  O11 0.0378(10) 0.0341(9) 0.0378(10) 0.0181(8) 0.0083(8) 0.0173(8)
  O12 0.0190(7) 0.0413(10) 0.0319(9) 0.0052(7) 0.0057(7) 0.0027(7)
  O13 0.0356(9) 0.0259(8) 0.0285(9) 0.0055(7) 0.0022(7) -0.0086(7)
  O14 0.0279(8) 0.0319(9) 0.0205(7) 0.0095(7) 0.0028(6) -0.0050(6)
  Ca 0.0213(2) 0.0271(2) 0.0229(2) 0.00828(17) 0.00202(16) 0.00073(16)
  OH3O 0.0385(11) 0.0352(10) 0.0600(13) 0.0127(8) 0.0067(10) -0.0001(9)
  OW1 0.0347(9) 0.0363(9) 0.0295(9) 0.0198(8) -0.0068(7) -0.0086(7)
  OW2 0.0254(8) 0.0344(9) 0.0223(8) 0.0134(7) 0.0030(6) 0.0028(6)
  OW3 0.0368(10) 0.0293(9) 0.0385(10) 0.0091(8) -0.0085(8) 0.0028(8)
  OW4 0.0273(9) 0.0270(9) 0.0680(14) 0.0070(7) 0.0161(9) 0.0101(9)
  OW5 0.0241(9) 0.0608(13) 0.0305(9) 0.0005(9) -0.0060(7) 0.0132(9)
  OW6 0.0430(11) 0.0781(16) 0.0273(9) 0.0315(11) 0.0089(8) 0.0121(10)
  OW7 0.103(2) 0.0447(12) 0.0334(11) 0.0348(13) 0.0029(12) -0.0073(9)
  OW8 0.090(2) 0.0884(19) 0.0415(13) 0.0551(17) 0.0273(13) 0.0154(12)
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
  V1 O13 . 1.6063(16) y
  V1 O5 . 1.8267(15) y
  V1 O6 . 1.8299(16) y
  V1 O3 . 1.9971(15) y
  V1 O2 2_756 2.0095(15) y
  V1 O1 2_756 2.2587(14) y
  V2 O14 . 1.6167(16) y
  V2 O8 . 1.8179(15) y
  V2 O7 . 1.8209(15) y
  V2 O3 . 2.0127(15) y
  V2 O2 2_756 2.0119(14) y
  V2 O1 . 2.2242(14) y
  V3 O11 . 1.6026(17) y
  V3 O4 . 1.8448(16) y
  V3 O7 . 1.8637(16) y
  V3 O5 2_756 1.8795(16) y
  V3 O9 . 2.0538(15) y
  V3 O1 . 2.3182(14) y
  V4 O12 . 1.6055(16) y
  V4 O4 2_756 1.8321(16) y
  V4 O6 . 1.8593(16) y
  V4 O8 2_756 1.9110(15) y
  V4 O10 . 2.0561(16) y
  V4 O1 2_756 2.3219(14) y
  V5 O10 . 1.6889(15) y
  V5 O9 . 1.6937(15) y
  V5 O2 . 1.9128(14) y
  V5 O3 . 1.9280(14) y
  V5 O1 2_756 2.1100(14) y
  V5 O1 . 2.1326(14) y
  OH3O H1 . 0.964 ?
  OH3O H2 . 0.971 ?
  OH3O H3 . 1.001 ?
  OW1 H11 . 0.869 ?
  OW1 H12 . 0.806 ?
  OW2 H21 . 0.891 ?
  OW2 H22 . 0.940 ?
  OW3 H31 . 0.897 ?
  OW3 H32 . 0.819 ?
  OW4 H41 . 0.886 ?
  OW4 H42 . 0.944 ?
  OW5 H51 . 0.964 ?
  OW5 H52 . 0.818 ?
  OW6 H61 . 0.981 ?
  OW6 H62 . 0.879 ?
  OW7 H71 . 0.838 ?
  OW7 H72 . 0.917 ?
  OW8 H81 . 0.918 ?
  OW8 H82 . 0.958 ?