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#$Date: 2018-09-14 11:53:46 +0300 (Fri, 14 Sep 2018) $
#$Revision: 210945 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/05/7100532.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_7100532
loop_
_publ_author_name
'Abram, U.'
'Yegen, E.'
'Hagenbach, A.'
_publ_section_title
;
 [TcCl4(H2O)2] and [Cl3(H2O)2TcOTc(H2O)2Cl3] -- Two Molecular Intermediates
 of the Hydrolysis of Technetium(IV)
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   44
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              5575
_journal_page_last               5577
_journal_paper_doi               10.1039/b509686c
_journal_year                    2005
_chemical_formula_moiety         Tc2Cl6(H2O)4O
_chemical_formula_sum            'C12 H28 Cl3 O8.5 Tc'
_chemical_formula_weight         512.69
_chemical_name_common
'Tetraaquahexachloro(mu-oxo)ditechnetium(V) dioxane solvate'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                98.823(5)
_cell_angle_beta                 102.258(5)
_cell_angle_gamma                91.989(5)
_cell_formula_units_Z            2
_cell_length_a                   10.054(5)
_cell_length_b                   10.138(5)
_cell_length_c                   10.519(5)
_cell_measurement_temperature    193(2)
_cell_volume                     1032.8(9)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.649
_cod_original_formula_sum        'C12 H28 Cl3 O8.50 Tc'
_cod_database_code               7100532
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Tc Tc 0.62978(5) 0.09237(5) 0.63348(6) 0.01873(11) Uani 1 1 d . . .
O10 O 0.5000 0.0000 0.5000 0.0217(12) Uani 1 2 d S . .
Cl1 Cl 0.61673(13) 0.28951(12) 0.54192(14) 0.0281(3) Uani 1 1 d . . .
Cl2 Cl 0.69377(13) -0.09169(12) 0.73750(15) 0.0294(3) Uani 1 1 d . . .
Cl3 Cl 0.47604(14) 0.15299(14) 0.76422(15) 0.0305(3) Uani 1 1 d . . .
O20 O 0.7858(3) 0.1980(3) 0.7892(3) 0.0231(8) Uani 1 1 d . . .
H20A H 0.7814 0.1663 0.8701 0.035 Uiso 1 1 d . . .
H20B H 0.7703 0.2922 0.7995 0.035 Uiso 1 1 d . . .
O30 O 0.7853(3) 0.0468(3) 0.5294(4) 0.0242(9) Uani 1 1 d . . .
H30A H 0.7844 -0.0490 0.5048 0.036 Uiso 1 1 d . . .
H30B H 0.7680 0.0864 0.4503 0.036 Uiso 1 1 d . . .
O1 O 0.8292(3) -0.2042(3) 0.4520(4) 0.0291(9) Uani 1 1 d . . .
C2 C 0.8925(5) -0.2194(5) 0.3417(6) 0.0288(13) Uani 1 1 d . . .
H2A H 0.9518 -0.1404 0.3466 0.035 Uiso 1 1 calc R . .
H2B H 0.8231 -0.2288 0.2606 0.035 Uiso 1 1 calc R . .
C3 C 0.9751(5) -0.3420(5) 0.3411(6) 0.0351(14) Uani 1 1 d . . .
H3A H 1.0168 -0.3523 0.2653 0.042 Uiso 1 1 calc R . .
H3B H 1.0474 -0.3304 0.4201 0.042 Uiso 1 1 calc R . .
O4 O 0.8899(4) -0.4590(3) 0.3358(4) 0.0320(9) Uani 1 1 d . . .
C5 C 0.8261(5) -0.4428(5) 0.4463(6) 0.0314(13) Uani 1 1 d . . .
H5A H 0.8954 -0.4330 0.5275 0.038 Uiso 1 1 calc R . .
H5B H 0.7670 -0.5218 0.4419 0.038 Uiso 1 1 calc R . .
C6 C 0.7443(5) -0.3224(5) 0.4467(6) 0.0338(14) Uani 1 1 d . . .
H6A H 0.6721 -0.3344 0.3676 0.041 Uiso 1 1 calc R . .
H6B H 0.7025 -0.3124 0.5224 0.041 Uiso 1 1 calc R . .
O11 O 0.8009(4) 0.1374(4) 0.3035(4) 0.0388(10) Uani 1 1 d . . .
C12 C 0.9217(6) 0.1712(7) 0.2607(6) 0.0448(16) Uani 1 1 d . . .
H12A H 1.0002 0.1414 0.3173 0.054 Uiso 1 1 calc R . .
H12B H 0.9339 0.2676 0.2683 0.054 Uiso 1 1 calc R . .
C13 C 0.9136(6) 0.1076(6) 0.1205(6) 0.0478(17) Uani 1 1 d . . .
H13A H 0.9959 0.1326 0.0932 0.057 Uiso 1 1 calc R . .
H13B H 0.9055 0.0109 0.1129 0.057 Uiso 1 1 calc R . .
O14 O 0.7970(4) 0.1518(4) 0.0377(4) 0.0452(11) Uani 1 1 d . . .
C15 C 0.6754(6) 0.1186(7) 0.0797(7) 0.0513(18) Uani 1 1 d . . .
H15A H 0.6615 0.0222 0.0702 0.062 Uiso 1 1 calc R . .
H15B H 0.5977 0.1506 0.0238 0.062 Uiso 1 1 calc R . .
C16 C 0.6839(6) 0.1790(6) 0.2186(7) 0.0464(17) Uani 1 1 d . . .
H16A H 0.6901 0.2758 0.2269 0.056 Uiso 1 1 calc R . .
H16B H 0.6018 0.1522 0.2454 0.056 Uiso 1 1 calc R . .
O21 O 0.8194(4) 0.4668(3) 0.8673(4) 0.0347(10) Uani 1 1 d . . .
C22 C 0.7564(6) 0.5632(5) 0.7903(6) 0.0386(15) Uani 1 1 d . . .
H22A H 0.7545 0.5331 0.6978 0.046 Uiso 1 1 calc R . .
H22B H 0.8094 0.6484 0.8176 0.046 Uiso 1 1 calc R . .
C23 C 0.6153(6) 0.5798(6) 0.8085(7) 0.0471(17) Uani 1 1 d . . .
H23A H 0.5740 0.6443 0.7557 0.056 Uiso 1 1 calc R . .
H23B H 0.5618 0.4951 0.7773 0.056 Uiso 1 1 calc R . .
O24 O 0.6117(4) 0.6237(4) 0.9421(6) 0.0580(14) Uani 1 1 d . . .
C25 C 0.6731(7) 0.5263(7) 1.0198(7) 0.0512(18) Uani 1 1 d . . .
H25A H 0.6195 0.4414 0.9919 0.061 Uiso 1 1 calc R . .
H25B H 0.6739 0.5564 1.1121 0.061 Uiso 1 1 calc R . .
C26 C 0.8176(6) 0.5080(6) 1.0033(6) 0.0434(16) Uani 1 1 d . . .
H26A H 0.8726 0.5916 1.0367 0.052 Uiso 1 1 calc R . .
H26B H 0.8568 0.4411 1.0540 0.052 Uiso 1 1 calc R . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tc O10 1.8124(8) . ?
Tc O30 2.116(4) . ?
Tc O20 2.132(3) . ?
Tc Cl3 2.3169(17) . ?
Tc Cl1 2.3440(18) . ?
Tc Cl2 2.3460(17) . ?
O10 Tc 1.8124(8) 2_656 ?
O1 C2 1.428(6) . ?
O1 C6 1.434(6) . ?
C2 C3 1.519(6) . ?
C3 O4 1.426(6) . ?
O4 C5 1.434(6) . ?
C5 C6 1.495(6) . ?
O11 C12 1.430(6) . ?
O11 C16 1.435(6) . ?
C12 C13 1.500(8) . ?
C13 O14 1.434(7) . ?
O14 C15 1.431(7) . ?
C15 C16 1.479(9) . ?
O21 C26 1.432(7) . ?
O21 C22 1.441(6) . ?
C22 C23 1.484(8) . ?
C23 O24 1.415(8) . ?
O24 C25 1.449(8) . ?
C25 C26 1.513(8) . ?
