#------------------------------------------------------------------------------ #$Date: 2016-03-22 20:59:28 +0000 (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_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ru1 0.0314(2) 0.01513(19) 0.0370(2) 0.00100(15) 0.00312(13) -0.00015(14) O1 0.0360(15) 0.0142(13) 0.0402(15) 0.0006(13) 0.0019(12) 0.0000(13) O2 0.0407(17) 0.0308(17) 0.0482(19) 0.0010(15) 0.0122(14) -0.0042(15) O3 0.0438(18) 0.0289(17) 0.0399(16) 0.0029(15) -0.0008(14) 0.0022(15) O4 0.0345(16) 0.0231(15) 0.0512(18) -0.0009(15) 0.0097(14) 0.0007(14) C1 0.027(3) 0.022(3) 0.039(3) 0.000 0.007(3) 0.000 C2 0.057(4) 0.023(3) 0.042(4) 0.000 -0.014(3) 0.000 C3 0.110(9) 0.128(11) 0.044(5) 0.000 0.029(6) 0.000 C4 0.038(4) 0.040(4) 0.041(4) 0.000 0.008(3) 0.000 C5 0.055(5) 0.065(6) 0.058(5) 0.000 0.016(4) 0.000 C6 0.036(3) 0.034(3) 0.038(3) 0.000 0.002(3) 0.000 C7 0.058(5) 0.047(4) 0.043(4) 0.000 0.001(4) 0.000 C8 0.028(3) 0.035(4) 0.047(4) 0.000 0.006(3) 0.000 C9 0.044(4) 0.040(4) 0.059(5) 0.000 0.019(4) 0.000 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