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#$Date: 2022-09-15 03:04:42 +0300 (Thu, 15 Sep 2022) $
#$Revision: 277859 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/05/4300559.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_4300559
loop_
_publ_author_name
'Dikarev, Evgeny V.'
'Filatov, Alexander S.'
'Clerac, Rodolphe'
'Petrukhina, Marina A.'
_publ_section_title
;
Unligated Diruthenium(II,II) Tetra(trifluoroacetate): The First X-Ray 
Structural Study, Thermal Compressibility, Lewis Acidity and Magnetism
;
_journal_issue                   2
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              744
_journal_page_last               751
_journal_paper_doi               10.1021/ic051537m
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         '[Ru2 (O2 C C F3)4 (C4 H10 O)2]'
_chemical_formula_sum            'C16 H20 F12 O10 Ru2'
_chemical_formula_weight         802.46
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                67.5940(10)
_cell_angle_beta                 88.5460(10)
_cell_angle_gamma                77.3920(10)
_cell_formula_units_Z            1
_cell_length_a                   8.5253(5)
_cell_length_b                   8.9951(5)
_cell_length_c                   9.7803(5)
_cell_measurement_temperature    173(2)
_cell_volume                     675.28(6)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.973
_cod_database_code               4300559
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
Ru1 Ru 0.005968(15) -0.089708(15) -0.058484(14) 0.01911(6) Uani 1 1 d . . .
O4 O -0.12871(15) 0.09955(15) -0.23785(14) 0.0242(3) Uani 1 1 d . . .
O1 O 0.13951(16) -0.27631(15) 0.12379(14) 0.0247(3) Uani 1 1 d . . .
O3 O -0.20004(15) -0.15384(16) 0.04050(14) 0.0249(3) Uani 1 1 d . . .
O2 O 0.21102(15) -0.02248(16) -0.15546(14) 0.0254(3) Uani 1 1 d . . .
F3 F -0.36416(16) 0.48894(16) -0.33534(15) 0.0439(3) Uani 1 1 d . . .
F2 F -0.32387(17) 0.33067(17) -0.45601(14) 0.0444(3) Uani 1 1 d . . .
F1 F -0.14554(16) 0.46187(17) -0.44529(14) 0.0464(3) Uani 1 1 d . . .
O5 O 0.00460(18) -0.26317(18) -0.18259(17) 0.0338(3) Uani 1 1 d . . .
C3 C -0.1675(2) 0.2382(2) -0.22937(19) 0.0226(3) Uani 1 1 d . . .
C4 C -0.2533(2) 0.3816(2) -0.3690(2) 0.0280(4) Uani 1 1 d . . .
C8 C -0.1492(3) -0.2521(3) -0.2499(3) 0.0476(6) Uani 1 1 d . . .
H8A H -0.2364 -0.1998 -0.2029 0.057 Uiso 1 1 calc R . .
H8B H -0.1625 -0.3650 -0.2300 0.057 Uiso 1 1 calc R . .
C7 C 0.2849(3) -0.4037(4) -0.1411(4) 0.0659(8) Uani 1 1 d . . .
H7A H 0.3251 -0.3074 -0.2040 0.099 Uiso 1 1 calc R . .
H7B H 0.3560 -0.5042 -0.1433 0.099 Uiso 1 1 calc R . .
H7C H 0.2824 -0.4092 -0.0391 0.099 Uiso 1 1 calc R . .
C6 C -0.1660(4) -0.1556(4) -0.4131(3) 0.0663(8) Uani 1 1 d . . .
H6A H -0.1505 -0.0444 -0.4338 0.099 Uiso 1 1 calc R . .
H6B H -0.2737 -0.1479 -0.4515 0.099 Uiso 1 1 calc R . .
H6C H -0.0847 -0.2109 -0.4612 0.099 Uiso 1 1 calc R . .
C5 C 0.1271(4) -0.3899(5) -0.1946(5) 0.0959(15) Uani 1 1 d . . .
H5A H 0.1307 -0.3740 -0.3004 0.115 Uiso 1 1 calc R . .
H5B H 0.0963 -0.4963 -0.1408 0.115 Uiso 1 1 calc R . .
F6 F -0.50314(15) -0.16838(17) 0.11907(15) 0.0410(3) Uani 1 1 d . . .
F5 F -0.48961(17) -0.0344(2) 0.25611(19) 0.0566(4) Uani 1 1 d . . .
F4 F -0.35349(17) -0.28380(19) 0.32015(15) 0.0542(4) Uani 1 1 d . . .
C1 C -0.2589(2) -0.0840(2) 0.12541(19) 0.0235(3) Uani 1 1 d . . .
C2 C -0.4044(2) -0.1422(2) 0.2067(2) 0.0305(4) Uani 1 1 d . . .
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
Ru1 O2 2.0643(12) . y
Ru1 O4 2.0654(12) . y
Ru1 O1 2.0686(12) . y
Ru1 O3 2.0699(13) . y
Ru1 Ru1 2.2920(3) 2 y
Ru1 O5 2.3152(13) . y
O4 C3 1.252(2) . n
O1 C3 1.249(2) 2 n
O3 C1 1.255(2) . n
O2 C1 1.249(2) 2 n
F3 C4 1.328(2) . n
F2 C4 1.318(2) . n
F1 C4 1.329(2) . n
O5 C5 1.407(3) . n
O5 C8 1.449(3) . n
C3 O1 1.249(2) 2 n
C3 C4 1.536(2) . n
C8 C6 1.491(4) . n
C8 H8A 0.9900 . n
C8 H8B 0.9900 . n
C7 C5 1.418(4) . n
C7 H7A 0.9800 . n
C7 H7B 0.9800 . n
C7 H7C 0.9800 . n
C6 H6A 0.9800 . n
C6 H6B 0.9800 . n
C6 H6C 0.9800 . n
C5 H5A 0.9900 . n
C5 H5B 0.9900 . n
F6 C2 1.333(2) . n
F5 C2 1.316(2) . n
F4 C2 1.322(2) . n
C1 O2 1.249(2) 2 n
C1 C2 1.536(2) . n
