#------------------------------------------------------------------------------
#$Date: 2008-03-02 13:39:58 +0000 (Sun, 02 Mar 2008) $
#$Revision: 200 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012744.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_2012744
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  i71
_journal_page_last  i73
_publ_section_title
;
Hexaaquadodeca-\m-bromo-octahedro-hexatantalum bromide chloride octahydrate
;
loop_
_publ_author_name
  'Vojnovi\'c, Marija'
  'Peri\'c, Berislav'
  'Planini\'c, Pavica'
  'Giester, Gerald'
  'Brni\<cevi\'c, Nevenka'
_chemical_formula_moiety  'Br12 H12 O6 Ta6 2+, 1.6Cl 1-, 0.4Br 1-, 8H2 O'
_chemical_formula_sum  'Br12.40 Cl1.60 H28 O14 Ta6'
_chemical_formula_structural  '[Ta6 Br12 (H2 O)6] (Cl1.6 Br0.4), 8 H2 O'
_chemical_formula_iupac  '[Ta6 Br12 (H2 O)6] (Cl1.6 Br0.4), 8 H2 O'
_chemical_formula_weight  2385.53
_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  9.729(2)
_cell_length_b  9.823(2)
_cell_length_c  19.392(4)
_cell_angle_alpha  81.92(3)
_cell_angle_beta  80.28(3)
_cell_angle_gamma  80.34(3)
_cell_volume  1788.7(7)
_cell_formula_units_Z  2
_cell_measurement_temperature  200(3)
_cell_special_details ?
_exptl_crystal_density_diffrn  4.426
_diffrn_ambient_temperature  200(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_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
  Ta1 0.11639(3) -0.15304(3) 0.057799(14) 0.00991(6) Uani d . 1 . . Ta
  O1 0.2405(5) -0.3183(5) 0.1218(3) 0.0240(12) Uani d . 1 . . O
  Ta2 0.12509(3) -0.05568(3) -0.090743(13) 0.00871(6) Uani d . 1 . . Ta
  O2 0.2662(5) -0.1160(4) -0.1951(2) 0.0136(9) Uani d . 1 . . O
  Ta3 0.13085(3) 0.13825(3) 0.008933(13) 0.00977(6) Uani d . 1 . . Ta
  O3 0.2723(5) 0.2903(5) 0.0188(3) 0.0233(11) Uani d . 1 . . O
  Br1 0.30274(7) -0.25923(7) -0.04072(4) 0.01870(15) Uani d . 1 . . Br
  Br2 0.31014(7) -0.01932(7) 0.08234(4) 0.01900(15) Uani d . 1 . . Br
  Br3 0.31787(7) 0.10204(7) -0.10231(4) 0.01591(14) Uani d . 1 . . Br
  Br4 0.01095(7) 0.12398(7) -0.18505(3) 0.01445(14) Uani d . 1 . . Br
  Br5 -0.00622(7) -0.24156(7) -0.12498(3) 0.01635(14) Uani d . 1 . . Br
  Br6 0.01855(8) 0.36270(6) -0.06167(4) 0.01797(15) Uani d . 1 . . Br
  Ta4 0.11373(3) -0.19381(2) 0.488677(13) 0.00911(6) Uani d . 1 . . Ta
  O4 0.2342(5) -0.4061(4) 0.4768(2) 0.0178(10) Uani d . 1 . . O
  Ta5 0.15320(3) 0.08782(3) 0.430261(13) 0.00940(6) Uani d . 1 . . Ta
  O5 0.3234(5) 0.1788(5) 0.3537(3) 0.0201(11) Uani d . 1 . . O
  Ta6 0.10376(3) 0.01619(2) 0.581465(13) 0.00919(6) Uani d . 1 . . Ta
  O6 0.2235(5) 0.0317(4) 0.6693(2) 0.0152(10) Uani d . 1 . . O
  Br7 0.33338(7) -0.13126(7) 0.39980(4) 0.01567(14) Uani d . 1 . . Br
  Br8 0.27195(7) -0.22084(7) 0.58766(4) 0.01589(14) Uani d . 1 . . Br
  Br9 0.31877(7) 0.13085(7) 0.51474(3) 0.01530(14) Uani d . 1 . . Br
  Br10 0.05055(7) 0.35133(6) 0.42771(3) 0.01469(14) Uani d . 1 . . Br
  Br11 0.06044(7) 0.09173(7) 0.31113(3) 0.01574(14) Uani d . 1 . . Br
  Br12 -0.01435(7) 0.26090(6) 0.61703(3) 0.01473(14) Uani d . 1 . . Br
  Br13 0.39445(12) 0.48365(11) 0.33228(6) 0.0215(4) Uani d P 0.397(5) . . Br
  Cl1 0.39445(12) 0.48365(11) 0.33228(6) 0.0215(4) Uani d P 0.603(5) . . Cl
  Cl2 0.54777(17) 0.57439(16) 0.11061(9) 0.0179(3) Uani d . 1 . . Cl
  O7 0.3563(5) 0.3170(5) 0.1425(3) 0.0230(11) Uani d . 1 . . O
  O8 0.6813(5) 0.3799(5) 0.2274(3) 0.0272(12) Uani d . 1 . . O
  O9 0.8831(6) 0.4881(6) 0.2808(3) 0.0388(15) Uani d . 1 . . O
  O10 0.4567(5) 0.0756(5) 0.2303(3) 0.0220(11) Uani d . 1 . . O
  O11 0.1642(5) 0.4911(5) 0.2272(3) 0.0286(13) Uani d . 1 . . O
  O12 0.6956(6) 0.7364(5) 0.3102(3) 0.0283(13) Uani d . 1 . . O
  O13 0.4637(6) 0.7806(5) 0.2359(3) 0.0290(13) Uani d . 1 . . O
  O14 0.6094(6) 0.5591(5) 0.4361(3) 0.0319(14) 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
  Ta1 0.00955(13) 0.01136(12) 0.00744(13) 0.00100(10) -0.00045(10) -0.00045(9)
  O1 0.020(3) 0.025(3) 0.021(3) 0.003(2) -0.003(2) 0.010(2)
  Ta2 0.00911(12) 0.01024(12) 0.00618(12) -0.00072(9) 0.00073(9) -0.00194(9)
  O2 0.015(2) 0.014(2) 0.010(2) -0.0021(18) 0.0016(18) -0.0005(18)
  Ta3 0.01056(13) 0.01211(12) 0.00711(13) -0.00366(10) 0.00030(10)
  -0.00225(10)
  O3 0.028(3) 0.030(3) 0.018(3) -0.018(2) -0.003(2) -0.004(2)
  Br1 0.0174(3) 0.0189(3) 0.0140(3) 0.0087(3) 0.0026(3) -0.0017(3)
  Br2 0.0126(3) 0.0282(4) 0.0175(4) -0.0043(3) -0.0065(3) -0.0004(3)
  Br3 0.0130(3) 0.0226(3) 0.0131(3) -0.0077(3) 0.0033(3) -0.0051(3)
  Br4 0.0170(3) 0.0178(3) 0.0067(3) 0.0004(3) -0.0005(2) -0.0004(2)
  Br5 0.0217(4) 0.0171(3) 0.0115(3) -0.0078(3) 0.0026(3) -0.0065(3)
  Br6 0.0264(4) 0.0107(3) 0.0163(4) -0.0040(3) -0.0014(3) -0.0001(3)
  Ta4 0.01195(13) 0.00828(12) 0.00704(13) -0.00136(10) -0.00067(10)
  -0.00172(9)
  O4 0.019(3) 0.014(2) 0.019(3) 0.001(2) -0.005(2) -0.002(2)
  Ta5 0.01235(13) 0.00939(12) 0.00648(12) -0.00304(10) 0.00052(10) -0.00156(9)
  O5 0.022(3) 0.020(2) 0.018(3) -0.011(2) 0.007(2) -0.002(2)
  Ta6 0.01246(13) 0.00923(12) 0.00633(12) -0.00202(10) -0.00154(10)
  -0.00175(9)
  O6 0.021(3) 0.018(2) 0.010(2) -0.0028(19) -0.0053(19) -0.0069(18)
  Br7 0.0146(3) 0.0146(3) 0.0158(3) -0.0006(3) 0.0040(3) -0.0043(3)
  Br8 0.0191(3) 0.0144(3) 0.0149(3) 0.0015(3) -0.0075(3) -0.0029(3)
  Br9 0.0145(3) 0.0198(3) 0.0135(3) -0.0073(3) -0.0016(3) -0.0034(3)
  Br10 0.0193(3) 0.0097(3) 0.0145(3) -0.0043(3) 0.0001(3) -0.0001(2)
  Br11 0.0228(4) 0.0191(3) 0.0062(3) -0.0073(3) -0.0009(3) -0.0008(2)
  Br12 0.0208(3) 0.0124(3) 0.0122(3) -0.0004(3) -0.0042(3) -0.0057(2)
  Br13 0.0265(7) 0.0194(6) 0.0194(7) -0.0081(5) 0.0016(5) -0.0050(4)
  Cl1 0.0265(7) 0.0194(6) 0.0194(7) -0.0081(5) 0.0016(5) -0.0050(4)
  Cl2 0.0137(8) 0.0180(8) 0.0192(9) -0.0007(6) 0.0020(6) 0.0000(7)
  O7 0.026(3) 0.025(3) 0.019(3) -0.006(2) -0.004(2) -0.004(2)
  O8 0.027(3) 0.024(3) 0.031(3) -0.001(2) -0.004(2) -0.008(2)
  O9 0.034(3) 0.040(3) 0.041(4) -0.006(3) -0.006(3) -0.004(3)
  O10 0.018(3) 0.032(3) 0.016(3) -0.004(2) 0.001(2) -0.009(2)
  O11 0.026(3) 0.032(3) 0.023(3) -0.002(2) 0.001(2) 0.003(2)
  O12 0.033(3) 0.023(3) 0.034(3) -0.014(2) -0.007(3) -0.009(2)
  O13 0.039(3) 0.027(3) 0.021(3) -0.014(3) 0.001(2) -0.001(2)
  O14 0.036(3) 0.025(3) 0.038(4) -0.002(2) -0.021(3) 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
  Ta1 O1 . 2.217(4) no
  Ta1 Br4 2 2.5985(10) no
  Ta1 Br1 . 2.6041(12) no
  Ta1 Br6 2 2.6079(10) no
  Ta1 Br2 . 2.6104(10) no
  Ta1 Ta3 2 2.8918(8) no
  Ta1 Ta2 2 2.8941(11) no
  Ta1 Ta2 . 2.8965(8) no
  Ta1 Ta3 . 2.9039(8) no
  Ta2 O2 . 2.336(5) no
  Ta2 Br3 . 2.5891(10) no
  Ta2 Br1 . 2.6053(11) no
  Ta2 Br4 . 2.6101(11) no
  Ta2 Br5 . 2.6109(9) no
  Ta2 Ta3 2 2.8908(10) no
  Ta2 Ta1 2 2.8941(11) no
  Ta2 Ta3 . 2.9113(9) no
  Ta3 O3 . 2.241(5) no
  Ta3 Br3 . 2.6007(11) no
  Ta3 Br6 . 2.6034(11) no
  Ta3 Br2 . 2.6033(11) no
  Ta3 Br5 2 2.6214(11) no
  Ta3 Ta2 2 2.8909(10) no
  Ta3 Ta1 2 2.8918(8) no
  Br4 Ta1 2 2.5985(10) no
  Br5 Ta3 2 2.6214(11) no
  Br6 Ta1 2 2.6079(10) no
  Ta4 O4 . 2.236(4) no
  Ta4 Br7 . 2.6104(11) no
  Ta4 Br10 2_556 2.6130(11) no
  Ta4 Br12 2_556 2.6143(9) no
  Ta4 Br8 . 2.6157(10) no
  Ta4 Ta5 . 2.9004(9) no
  Ta4 Ta6 . 2.9017(9) no
  Ta4 Ta6 2_556 2.9047(11) no
  Ta4 Ta5 2_556 2.9110(11) no
  Ta5 O5 . 2.244(5) no
  Ta5 Br9 . 2.6022(10) no
  Ta5 Br7 . 2.6066(11) no
  Ta5 Br10 . 2.6103(10) no
  Ta5 Br11 . 2.6116(9) no
  Ta5 Ta6 . 2.8950(8) no
  Ta5 Ta6 2_556 2.9086(8) no
  Ta5 Ta4 2_556 2.9110(11) no
  Ta6 O6 . 2.254(4) no
  Ta6 Br9 . 2.6049(11) no
  Ta6 Br8 . 2.6120(11) no
  Ta6 Br11 2_556 2.6149(12) no
  Ta6 Br12 . 2.6164(10) no
  Ta6 Ta4 2_556 2.9047(11) no
  Ta6 Ta5 2_556 2.9086(8) no
  Br10 Ta4 2_556 2.6130(11) no
  Br11 Ta6 2_556 2.6149(12) no
  Br12 Ta4 2_556 2.6143(9) no