####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # If this CIF has been generated directly or indirectly from an entry in the # Cambridge Structural Database, then it will include bibliographic, chemical, # crystal, experimental, refinement or atomic coordinate data resulting from # the CCDC's data processing and validation procedures. Files generated from # CSD entries are Copyright 2011 Cambridge Crystallographic Data Centre. They # may be used in bona fide research applications only, and may not be copied or # further disseminated in any form, whether machine-readable or not, except for # the purposes of generating routine backup copies on your local computer # system. # # Files arising from any other source may also contain material that is the # copyright of third parties, including the originator, and you should check # with the originator concerning the permitted uses of the information # contained in this CIF. # # For further information on the CCDC and the free tools enCIFer and Mercury # for validating and visualising CIF files, please visit www.ccdc.cam.ac.uk # ####################################################################### data_rmt108 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 x,1/2-y,1/2+z _cell_length_a 8.4849(3) _cell_length_b 15.6539(5) _cell_length_c 20.4923(7) _cell_angle_alpha 90.00 _cell_angle_beta 97.516(2) _cell_angle_gamma 90.00 _cell_volume 2698.44 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Ru1A Ru 0.2146(4) 0.2294(2) 0.7195(2) Cl1A Cl 0.4051(3) 0.12264(18) 0.70358(15) Cl2A Cl 0.0547(4) 0.3311(3) 0.7637(2) O1A O 0.3767(8) 0.3563(4) 0.7371(4) C25A C 0.4877(7) 0.3892(4) 0.7936(3) H25A H 0.4858 0.4530 0.7932 C26A C 0.6508(7) 0.3590(4) 0.7866(3) H26A H 0.6848 0.3839 0.7469 H26B H 0.6510 0.2966 0.7832 H26C H 0.7242 0.3768 0.8252 C27A C 0.4280(6) 0.3578(3) 0.8544(3) H27A H 0.3230 0.3825 0.8573 H27B H 0.5019 0.3748 0.8930 H27C H 0.4197 0.2953 0.8528 N1 N -0.0004(2) 0.09953(13) 0.76327(11) N2 N -0.0545(3) 0.12131(14) 0.65733(12) C1 C 0.0420(3) 0.14522(16) 0.71267(15) C2 C -0.1490(3) 0.05114(17) 0.74329(14) H2A H -0.2427 0.0816 0.7559 H2B H -0.1439 -0.0067 0.7629 C3 C -0.1534(4) 0.04732(18) 0.67024(15) H3A H -0.1073 -0.0067 0.6563 H3B H -0.2632 0.0533 0.6476 C4 C 0.0602(3) 0.10262(17) 0.83435(14) C5 C 0.0961(4) 0.01141(19) 0.85868(16) H5A H -0.0031 -0.0212 0.8558 H5B H 0.1464 0.0129 0.9045 H5C H 0.1682 -0.0159 0.8313 C6 C -0.0640(4) 0.1441(2) 0.87097(16) H6A H -0.0899 0.2010 0.8526 H6B H -0.0222 0.1495 0.9177 H6C H -0.1602 0.1088 0.8663 C7 C 0.2130(3) 0.15360(18) 0.84645(15) H7A H 0.2912 0.1295 0.8204 H7B H 0.2549 0.1512 0.8933 H7C H 0.1916 0.2132 0.8335 C8 C -0.0266(3) 0.13071(17) 0.58996(15) C9 C 0.1066(4) 0.08838(19) 0.57159(17) H9 H 0.1749 0.0574 0.6036 C10 C 0.1389(4) 0.0913(2) 0.50827(18) H10 H 0.2319 0.0647 0.4967 C11 C 0.0367(4) 0.1330(2) 0.46113(18) H11 H 0.0574 0.1341 0.4167 C12 C -0.0974(4) 0.17366(19) 0.47896(16) H12 H -0.1684 0.2011 0.4457 C13 C -0.1314(3) 0.17563(17) 0.54344(15) C14 C -0.2811(3) 0.22634(19) 0.55736(15) C15 C -0.4308(4) 0.1705(3) 0.5417(2) H15A H -0.5246 0.2032 0.5501 H15B H -0.4207 0.1195 0.5698 H15C H -0.4422 0.1532 0.4954 C16 C -0.2756(4) 0.2556(2) 0.62866(18) H16A H -0.1750 0.2852 0.6424 H16B H -0.2837 0.2057 0.6570 H16C H -0.3645 0.2944 0.6324 C17 C -0.3013(4) 0.3043(2) 0.5148(2) H17A H -0.3943 0.3365 0.5247 H17B H -0.3166 0.2872 0.4684 H17C H -0.2062 0.3402 0.5235 C18 C 0.1812(3) 0.28006(17) 0.64024(15) H18 H 0.1027 0.2573 0.6075 C19 C 0.2701(3) 0.35430(16) 0.62483(14) C20 C 0.2491(3) 0.39356(17) 0.56356(14) H20 H 0.1760 0.3699 0.5292 C21 C 0.3323(3) 0.46631(18) 0.55170(15) H21 H 0.3185 0.4921 0.5094 C22 C 0.4361(3) 0.50115(18) 0.60237(15) H22 H 0.4916 0.5521 0.5945 C23 C 0.4617(3) 0.46415(17) 0.66407(14) H23 H 0.5341 0.4888 0.6982 C24 C 0.3795(3) 0.39036(18) 0.67507(15) Ru1B Ru 0.1971(7) 0.2434(3) 0.7286(3) Cl1B Cl 0.4161(5) 0.1529(2) 0.7223(2) Cl2B Cl 0.0043(6) 0.3302(4) 0.7729(4) O1B O 0.4134(11) 0.3307(5) 0.7247(5) C25B C 0.5411(11) 0.3510(6) 0.7786(4) H25B H 0.6325 0.3759 0.7589 C26B C 0.4861(10) 0.4161(5) 0.8253(4) H26D H 0.4501 0.4678 0.8008 H26E H 0.5744 0.4305 0.8593 H26F H 0.3981 0.3923 0.8461 C27B C 0.5952(8) 0.2702(4) 0.8125(3) H27D H 0.6293 0.2300 0.7804 H27E H 0.5075 0.2451 0.8327 H27F H 0.6845 0.2821 0.8466 #END