data_global _amcsd_formula_title 'RuCl3(C6H5CN)3.0.5(C6H5CN)' loop_ _publ_author_name 'Duff C M' 'Heath G A' 'Willis A C' _journal_name_full 'Acta Crystallographica, Section C' _journal_volume 46 _journal_year 1990 _journal_page_first 2320 _journal_page_last 2324 _publ_section_title ; Structural characterization of the RuIII benzonitrile complexes (Bu4N)[RuCl4(C6H5CN)2] and [RuCl3(C6H5CN)3] ; _database_code_amcsd 0010229 _chemical_formula_sum 'Ru Cl3 N3.5 C24.5' _cell_length_a 9.981 _cell_length_b 10.895 _cell_length_c 11.563 _cell_angle_alpha 80.86 _cell_angle_beta 87.60 _cell_angle_gamma 88.64 _cell_volume 1240.155 _exptl_crystal_density_diffrn 1.475 _symmetry_space_group_name_H-M 'P -1' loop_ _space_group_symop_operation_xyz 'x,y,z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv Ru 0.18013 0.34532 0.16346 1.00000 0.04540 Cl1 -0.03260 0.29840 0.11120 1.00000 0.06500 Cl2 0.12840 0.27270 0.35700 1.00000 0.07500 Cl3 0.39670 0.39780 0.20150 1.00000 0.07800 N1 0.11570 0.51480 0.19160 1.00000 0.05000 C1 0.08200 0.61000 0.21090 1.00000 0.05200 C11 0.04900 0.73020 0.24400 1.00000 0.04700 C12 0.05400 0.74700 0.35700 1.00000 0.08000 C13 0.03100 0.86800 0.38100 1.00000 0.09000 C14 -0.00100 0.96300 0.29300 1.00000 0.08000 C15 -0.01400 0.94300 0.18200 1.00000 0.07000 C16 0.01300 0.82600 0.15400 1.00000 0.05600 N2 0.22410 0.40390 -0.01200 1.00000 0.05700 C2 0.24400 0.42800 -0.10900 1.00000 0.06300 C21 0.26900 0.44800 -0.23500 1.00000 0.06000 C22 0.27400 0.56800 -0.29600 1.00000 0.09000 C23 0.29500 0.58200 -0.41400 1.00000 0.12000 C24 0.31600 0.48400 -0.47000 1.00000 0.12000 C25 0.31400 0.36800 -0.41100 1.00000 0.12000 C26 0.29100 0.34900 -0.29000 1.00000 0.09000 N3 0.24830 0.17610 0.13850 1.00000 0.06000 C3 0.28500 0.08210 0.12310 1.00000 0.05800 C31 0.33100 -0.04200 0.10500 1.00000 0.05800 C32 0.33700 -0.06600 -0.00700 1.00000 0.08000 C33 0.37700 -0.18500 -0.02700 1.00000 0.09000 C34 0.40600 -0.27400 0.06500 1.00000 0.11000 C35 0.39800 -0.24900 -0.17500 1.00000 0.10000 C36 0.36400 -0.13000 0.19900 1.00000 0.08000 C91 0.46980 -0.01560 0.53470 0.50000 0.11000 C92 0.44100 0.08180 0.44450 0.50000 0.11000 C93 0.54200 0.13000 0.36370 0.50000 0.14000 C94 0.67200 0.08000 0.37300 0.50000 0.16000 C95 0.70170 -0.01700 0.46300 0.50000 0.16000 C96 0.60000 -0.06500 0.54400 0.50000 0.10000 N9 0.28400 -0.10400 0.68300 0.50000 0.31000 C9 0.36500 -0.06500 0.61800 0.50000 0.22000