#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2014307.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_2014307
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2006
_journal_volume  62
_journal_page_first  i16
_journal_page_last  i18
_publ_section_title
;
MoCu~3~TeO~7~Cl~2~.0.5 H~2~O
;
loop_
_publ_author_name
  'Takagi, Rie'
  'Fabienne Duc'
  'Johnsson, Mats'
  'molybdenum(VI) tricopper(II) tellurium(IV) heptaoxide dichloride hemihydrate'
_chemical_formula_moiety  'C7 Cu3 Mo1 O7 Te1, 0.5H2 O'
_chemical_formula_sum            'C7 H Cu3 Mo O7.5 Te'
_[local]_cod_chemical_formula_sum_orig 'C7 Cu3 H1 Mo1 O7.5 Te1'
_chemical_formula_iupac  'Mo Cu3 Te O7 Cl2, 0.5H2 O'
_chemical_formula_weight  606.07
_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  6.1393(15)
_cell_length_b  6.386(2)
_cell_length_c  12.005(3)
_cell_angle_alpha  81.75(4)
_cell_angle_beta  85.76(3)
_cell_angle_gamma  86.18(3)
_cell_volume  463.8(2)
_cell_formula_units_Z  2
_cell_measurement_temperature  291(2)
_exptl_crystal_density_diffrn  4.34
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
  Te 0.83915(5) 0.61434(6) 0.15978(3) 0.00860(9) Uani d . 1 . . Te
  Mo 0.84960(7) 0.04469(8) -0.60778(4) 0.01124(11) Uani d . 1 . . Mo
  Cu1 0.98898(11) 0.89752(10) -0.10435(6) 0.01029(15) Uani d . 1 . . Cu
  Cu2 0.67111(11) 0.04450(13) -0.30700(6) 0.01585(17) Uani d . 1 . . Cu
  Cu3 0.65568(10) 0.53174(11) -0.10432(6) 0.01191(15) Uani d . 1 . . Cu
  Cl1 0.6604(2) 0.4627(2) -0.28419(12) 0.0192(3) Uani d . 1 . . Cl
  Cl2 0.5153(2) -0.0512(2) -0.13337(12) 0.0190(3) Uani d . 1 . . Cl
  O1 0.8354(6) 0.0209(8) -0.4469(3) 0.0191(9) Uani d . 1 . . O
  O2 0.9575(6) 0.6068(6) -0.1254(3) 0.0120(8) Uani d . 1 . . O
  O3 0.3902(7) 0.0721(8) -0.3712(4) 0.0293(11) Uani d U 1 . . O
  O4 0.9865(6) 0.8222(6) 0.0600(3) 0.0106(8) Uani d U 1 . . O
  O5 0.7965(8) 0.3089(8) -0.6448(4) 0.0288(11) Uani d . 1 . . O
  O6 0.9747(6) 0.0160(6) -0.2604(3) 0.0124(8) Uani d . 1 . . O
  O7 0.3603(6) 0.4510(7) -0.0605(3) 0.0131(8) Uani d . 1 . . O
  O8 0.1077(19) 0.345(2) -0.4545(11) 0.048(3) Uiso d P 0.5 . . O
  H8A 0.077 0.4062 -0.3994 0.073 Uiso calc PR 0.5 . . H
  H8B 0.0155 0.4003 -0.5154 0.073 Uiso d PR 0.5 . . 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
  Te 0.00801(16) 0.00911(18) 0.00872(18) -0.00291(13) 0.00016(12) -0.00062(14)
  Mo 0.0075(2) 0.0186(3) 0.0075(2) -0.00059(18) -0.00172(17) -0.0007(2)
  Cu1 0.0144(3) 0.0080(3) 0.0089(3) -0.0033(3) -0.0018(2) -0.0008(3)
  Cu2 0.0079(3) 0.0301(4) 0.0099(4) -0.0046(3) 0.0010(2) -0.0032(3)
  Cu3 0.0065(3) 0.0159(4) 0.0139(4) -0.0046(2) 0.0006(3) -0.0029(3)
  Cl1 0.0204(7) 0.0221(7) 0.0158(7) -0.0054(6) 0.0006(6) -0.0036(6)
  Cl2 0.0198(7) 0.0201(7) 0.0147(7) 0.0030(6) 0.0040(5) 0.0014(6)
  O1 0.0092(18) 0.040(3) 0.007(2) 0.0043(17) -0.0006(15) -0.0032(19)
  O2 0.0085(17) 0.0094(19) 0.018(2) -0.0010(14) -0.0021(15) 0.0003(16)
  O3 0.0226(16) 0.0398(19) 0.0262(18) -0.0091(15) -0.0022(14) -0.0034(15)
  O4 0.0126(14) 0.0087(14) 0.0103(15) -0.0057(12) -0.0007(12) 0.0016(12)
  O5 0.041(3) 0.022(3) 0.020(3) 0.005(2) 0.002(2) 0.003(2)
  O6 0.0082(17) 0.020(2) 0.009(2) -0.0016(15) -0.0029(14) -0.0017(17)
  O7 0.0115(18) 0.021(2) 0.0082(19) -0.0073(16) 0.0025(14) -0.0051(17)
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
  Te O7 2_665 1.876(4) yes
  Te O4 . 1.887(4) yes
  Te O2 2_765 1.892(4) yes
  Te O5 1_556 2.836(5) yes
  Mo O5 . 1.698(5) yes
  Mo O3 2_654 1.745(4) yes
  Mo O1 . 1.911(4) yes
  Mo O6 2_754 1.920(4) yes
  Mo O1 2_754 2.085(4) yes
  Mo O8 2_654 2.495(13) yes
  Mo Cu2 2_754 3.0868(12) ?
  Cu1 O6 1_565 1.923(4) yes
  Cu1 O2 . 1.933(4) yes
  Cu1 O4 2_775 1.957(4) yes
  Cu1 O4 . 1.962(4) yes
  Cu1 Cl2 1_565 2.9452(17) yes
  Cu1 Cu1 2_775 3.0039(16) ?
  Cu2 O1 . 1.914(4) yes
  Cu2 O3 . 1.927(5) yes
  Cu2 O6 . 1.975(4) yes
  Cu2 Cl2 . 2.2474(18) yes
  Cu2 Cl1 . 2.7192(19) yes
  Cu2 Mo 2_754 3.0868(12) ?
  Cu3 O7 . 1.933(4) yes
  Cu3 O2 . 1.934(4) yes
  Cu3 O7 2_665 1.992(4) yes
  Cu3 Cl1 . 2.2628(17) yes
  Cu3 Cl2 1_565 2.7259(19) yes
  Cu3 Cu3 2_665 3.0325(17) ?
  Cl2 Cu3 1_545 2.7259(19) ?
  O1 Mo 2_754 2.085(4) ?
  O2 Te 2_765 1.892(4) ?
  O3 Mo 2_654 1.745(4) ?
  O4 Cu1 2_775 1.957(4) ?
  O6 Mo 2_754 1.920(4) ?
  O6 Cu1 1_545 1.923(4) ?
  O7 Te 2_665 1.876(4) ?
  O7 Cu3 2_665 1.992(4) ?
  O8 Mo 2_654 2.495(13) ?
  O8 H8A . 0.82 ?
  O8 H8B . 0.9702 ?
_cod_database_code 2014307