data_global _amcsd_formula_title 'C12H28N(RuCl4(C7H5N)2)' 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 0010228 _chemical_formula_sum 'Cl4 N6 C64 Ru' _cell_length_a 15.627 _cell_length_b 13.936 _cell_length_c 17.319 _cell_angle_alpha 90 _cell_angle_beta 113.66 _cell_angle_gamma 90 _cell_volume 3454.657 _exptl_crystal_density_diffrn 1.053 _symmetry_space_group_name_H-M 'P 1 21/c 1' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2-y,1/2+z' '-x,1/2+y,1/2-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 Cl11 0.04464 -0.03272 -0.11207 1.00000 0.04810 Cl12 -0.05185 0.15241 -0.05751 1.00000 0.06740 N1 0.12830 0.05620 0.06550 1.00000 0.06860 C11 0.19950 0.08920 0.09780 1.00000 0.05700 C12 0.29140 0.13200 0.13530 1.00000 0.05400 C13 0.31020 0.21510 0.10240 1.00000 0.04900 C14 0.39810 0.25320 0.13480 1.00000 0.07100 C15 0.46780 0.20760 0.19870 1.00000 0.08600 C16 0.45010 0.12560 0.23310 1.00000 0.08700 C17 0.36170 0.08660 0.20220 1.00000 0.07500 Ru2 0.50000 0.00000 0.50000 1.00000 0.05500 C121 0.38245 -0.01149 0.55205 1.00000 0.03860 C122 0.59540 0.07709 0.62638 1.00000 0.05360 N2 0.45210 0.12970 0.45250 1.00000 0.05370 C21 0.42850 0.20540 0.42990 1.00000 0.04700 C22A 0.40780 0.30330 0.40650 0.61400 0.05000 C23A 0.43220 0.37430 0.46640 0.61400 0.05400 C24A 0.41690 0.46870 0.44230 0.61400 0.09100 C25A 0.37720 0.49220 0.35830 0.61400 0.11300 C26A 0.35280 0.42120 0.29840 0.61400 0.10000 C27A 0.36810 0.32680 0.32250 0.61400 0.09800 C22B 0.39480 0.30210 0.39550 0.38600 0.06800 C23B 0.34490 0.35490 0.43000 0.38600 0.05400 C24B 0.31540 0.44570 0.40080 0.38600 0.09100 C25B 0.33590 0.48370 0.33710 0.38600 0.11300 C26B 0.38580 0.43090 0.30260 0.38600 0.10000 C27B 0.41530 0.34010 0.33180 0.38600 0.09800 N3 0.86580 0.17970 0.65290 1.00000 0.06800 C31 0.86080 0.08300 0.69250 1.00000 0.04500 C32 0.85280 -0.00350 0.63860 1.00000 0.05500 C33 0.83400 -0.09350 0.68000 1.00000 0.06500 C34 0.82340 -0.18000 0.62580 1.00000 0.09000 C41 0.77270 0.19640 0.57950 1.00000 0.10500 C42 0.76160 0.29130 0.53460 1.00000 0.04600 C43 0.66350 0.29840 0.46590 1.00000 0.05300 C44 0.65390 0.38030 0.40630 1.00000 0.06500 C51 0.88610 0.25750 0.71920 1.00000 0.09400 C52 0.81070 0.27520 0.75140 1.00000 0.05200 C53 0.83850 0.35910 0.81270 1.00000 0.05800 C54 0.77220 0.37210 0.85610 1.00000 0.07100 C61 0.94190 0.18150 0.61950 1.00000 0.09600 C62 0.03860 0.15370 0.68080 1.00000 0.05600 C63 0.10840 0.16710 0.64180 1.00000 0.07500 C64 0.09300 0.11020 0.56700 1.00000 0.08700