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#$Date: 2016-03-22 22:59:28 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179043 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/05/4300558.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_4300558
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)3 (O2 C C H2 C H3)]'
_chemical_formula_sum            'C9 H5 F9 O8 Ru2'
_chemical_formula_weight         614.27
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 100.779(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.6643(5)
_cell_length_b                   9.0576(6)
_cell_length_c                   11.1165(7)
_cell_measurement_temperature    243(2)
_cell_volume                     857.01(9)
_diffrn_ambient_temperature      243(2)
_exptl_crystal_density_diffrn    2.380
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               4300558
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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 0.58762(4) 0.12517(4) 0.10702(3) 0.02826(14) Uani 1 1 d . . .
O1 O 0.4432(4) 0.1282(3) -0.0654(3) 0.0308(6) Uani 1 1 d . . .
O2 O 0.3953(4) 0.1258(3) 0.1911(3) 0.0394(7) Uani 1 1 d . . .
O3 O 0.7264(4) 0.1262(3) 0.2783(3) 0.0387(7) Uani 1 1 d . . .
O4 O 0.7772(4) 0.1261(3) 0.0195(3) 0.0360(7) Uani 1 1 d . . .
C1 C 0.4041(7) 0.2500 -0.1189(5) 0.0291(13) Uani 1 2 d S . .
C2 C 0.3179(9) 0.2500 -0.2478(6) 0.0436(17) Uani 1 2 d S . .
H2A H 0.2509 0.3378 -0.2633 0.052 Uiso 0.50 1 calc PR . .
H2B H 0.2509 0.1622 -0.2633 0.052 Uiso 0.50 1 calc PR . .
C3 C 0.4383(14) 0.2500 -0.3316(9) 0.092(4) Uani 1 2 d S . .
H3A H 0.3844 0.2500 -0.4163 0.138 Uiso 1 2 calc SR . .
H3B H 0.5036 0.1626 -0.3159 0.138 Uiso 0.50 1 calc PR . .
H3C H 0.5036 0.3374 -0.3159 0.138 Uiso 0.50 1 calc PR . .
C4 C 0.3454(8) 0.2500 0.2154(6) 0.0395(15) Uani 1 2 d S . .
C5 C 0.2054(11) 0.2500 0.2823(9) 0.058(2) Uani 1 2 d S . 1
F1 F 0.0755(12) 0.2035(11) 0.2128(9) 0.057(3) Uiso 0.33 1 d P . 1
F2 F 0.2406(13) 0.1501(11) 0.3800(10) 0.047(2) Uiso 0.33 1 d P . 1
F3 F 0.1831(16) 0.3781(14) 0.3330(12) 0.066(3) Uiso 0.33 1 d P . 1
F1X F 0.244(3) 0.2500 0.394(2) 0.104(7) Uiso 0.33 2 d SP . 2
F2X F 0.1065(18) 0.1340(17) 0.2498(14) 0.083(4) Uiso 0.33 1 d P . 2
C6 C 0.7587(8) 0.2500 0.3272(6) 0.0366(14) Uani 1 2 d S . .
C7 C 0.8382(10) 0.2500 0.4631(7) 0.0502(19) Uani 1 2 d S . 1
F4 F 0.9703(14) 0.1778(14) 0.4835(11) 0.065(3) Uiso 0.33 1 d P . 1
F5 F 0.8600(19) 0.3780(16) 0.5133(13) 0.082(4) Uiso 0.33 1 d P . 1
F6 F 0.7491(16) 0.1757(16) 0.5283(12) 0.072(3) Uiso 0.33 1 d P . 1
F4X F 0.7260(17) 0.2500 0.5267(13) 0.046(3) Uiso 0.33 2 d SP . 2
F5X F 0.9300(12) 0.1249(11) 0.4878(8) 0.0380(19) Uiso 0.33 1 d P . 2
C8 C 0.8239(8) 0.2500 -0.0074(6) 0.0368(14) Uani 1 2 d S . .
C9 C 0.9531(9) 0.2500 -0.0874(8) 0.0465(17) Uani 1 2 d S . 1
F7 F 1.0907(12) 0.1994(11) -0.0235(9) 0.058(3) Uiso 0.33 1 d P . 1
F8 F 0.9773(14) 0.3864(12) -0.1313(11) 0.056(2) Uiso 0.33 1 d P . 1
F9 F 0.9166(14) 0.1649(14) -0.1852(11) 0.063(3) Uiso 0.33 1 d P . 1
F7X F 0.875(2) 0.2500 -0.2027(15) 0.066(4) Uiso 0.33 2 d SP . 2
F8X F 1.0420(13) 0.1331(13) -0.0669(11) 0.057(2) Uiso 0.33 1 d P . 2
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 O3 2.053(3) . y
Ru1 O2 2.058(3) . y
Ru1 O4 2.060(3) . y
Ru1 O1 2.084(3) . y
Ru1 Ru1 2.2613(7) 4_565 y
Ru1 O1 2.347(3) 3_655 y
O1 C1 1.268(4) . n
O1 Ru1 2.347(3) 3_655 n
O2 C4 1.252(4) . n
O3 C6 1.255(4) . n
O4 C8 1.249(4) . n
C1 O1 1.268(4) 4_565 n
C1 C2 1.488(8) . n
C2 C3 1.523(13) . n
C2 H2A 0.9800 . n
C2 H2B 0.9800 . n
C3 H3A 0.9700 . n
C3 H3B 0.9700 . n
C3 H3C 0.9700 . n
C4 O2 1.252(4) 4_565 n
C4 C5 1.537(11) . n
C5 F1 1.310(13) . n
C5 F3 1.320(12) . n
C5 F2 1.402(13) . n
C6 O3 1.255(4) 4_565 n
C6 C7 1.538(10) . n
C7 F5 1.285(14) . n
C7 F4 1.301(13) . n
C7 F6 1.335(15) . n
C8 O4 1.249(4) 4_565 n
C8 C9 1.555(10) . n
C9 F9 1.322(13) . n
C9 F7 1.348(12) . n
C9 F8 1.359(11) . n
