data_8991sadabs _publ_requested_journal 'test 8991' _publ_section_title ; ? Title ; loop_ _publ_author_name _publ_author_address 'Stephan Rummelt' ; Max-Planck-Institut f\"ur Kohlenforschung Kaiser-Wilhelm-Platz 1 45470 M\"ulheim an der Ruhr Germany ; 'Alois F\"urstner' ; Max-Planck-Institut f\"ur Kohlenforschung Kaiser-Wilhelm-Platz 1 45470 M\"ulheim an der Ruhr Germany ; 'J\"org Rust' ; Max-Planck-Institut f\"ur Kohlenforschung Kaiser-Wilhelm-Platz 1 45470 M\"ulheim an der Ruhr Germany ; 'Christian W. Lehmann' ; Max-Planck-Institut f\"ur Kohlenforschung Kaiser-Wilhelm-Platz 1 45470 M\"ulheim an der Ruhr Germany ; _audit_block_code RUT-RA-547-01 _audit_creation_date 2014-09-18 _audit_creation_method ; Olex2 1.2 (compiled 2014.08.28 svn.r2986 for OlexSys, GUI svn.r4874) ; _publ_contact_author_address ? _publ_contact_author_email ? _publ_contact_author_phone ? _publ_section_references ; Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H. (2009), J. Appl. Cryst. 42, 339-341. Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122. ; _chemical_name_common ? _chemical_name_systematic ; Title ; _chemical_formula_moiety 'C28 H43 Cl O2 Ru, C H2 Cl2' _chemical_formula_sum 'C29 H45 Cl3 O2 Ru' _chemical_formula_weight 633.07 _chemical_compound_source dichloromethane _chemical_melting_point ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_H-M_alt 'P 1 21/c 1' _space_group_name_Hall '-P 2ybc' _symmetry_cell_setting MONOCLINIC _symmetry_space_group_name_H-M P21/c _symmetry_space_group_name_Hall '-p 2ybc' _symmetry_Int_Tables_number 14 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 16.545(3) _cell_length_b 8.6384(14) _cell_length_c 20.662(3) _cell_angle_alpha 90 _cell_angle_beta 97.279(3) _cell_angle_gamma 90 _cell_volume 2929.3(8) _cell_formula_units_Z 4 _cell_measurement_reflns_used 9938 _refine_ls_R_factor_all 0.0463 _refine_ls_R_factor_gt 0.0336 _refine_ls_wR_factor_gt 0.0747 _refine_ls_wR_factor_ref 0.0798 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_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Ru1 Ru 0.33540(2) 0.08868(2) 0.34551(2) 0.00951(5) Uani 1 1 d . . . . . Cl1 Cl 0.36623(3) 0.35145(6) 0.30862(2) 0.01473(10) Uani 1 1 d . . . . . O1 O 0.17810(9) 0.40780(17) 0.26500(7) 0.0163(3) Uani 1 1 d . . . . . H1 H 0.2286 0.4219 0.2675 0.024 Uiso 1 1 calc GR . . . . O2 O 0.28365(9) 0.26071(17) 0.17292(7) 0.0165(3) Uani 1 1 d . . . . . H2 H 0.3181 0.2957 0.2027 0.025 Uiso 1 1 calc GR . . . . C1 C 0.21167(12) 0.1501(2) 0.30701(9) 0.0113(4) Uani 1 1 d . . . . . C2 C 0.25589(12) 0.0726(2) 0.25608(9) 0.0109(4) Uani 1 1 d . . . . . C3 C 0.25152(12) -0.0714(2) 0.29075(10) 0.0126(4) Uani 1 1 d . . . . . C4 C 0.20964(12) 0.0049(2) 0.34031(10) 0.0127(4) Uani 1 1 d . . . . . C5 C 0.26008(14) -0.2380(2) 0.27395(11) 0.0189(4) Uani 1 1 d . . . . . H5A H 0.2545 -0.3019 0.3123 0.028 Uiso 1 1 calc GR . . . . H5B H 0.3138 -0.2555 0.2600 0.028 Uiso 1 1 calc GR . . . . H5C H 0.2176 -0.2662 0.2385 0.028 Uiso 1 1 calc GR . . . . C6 C 0.16244(14) -0.0532(3) 0.39214(11) 0.0185(4) Uani 1 1 d . . . . . H6A H 0.1600 0.0274 0.4252 0.028 Uiso 1 1 calc GR . . . . H6B H 0.1892 -0.1453 0.4126 0.028 Uiso 1 1 calc GR . . . . H6C H 0.1070 -0.0798 0.3727 0.028 Uiso 1 1 calc GR . . . . C7 C 0.38472(13) -0.0969(2) 0.41433(10) 0.0155(4) Uani 1 1 d . . . . . C8 C 0.37756(13) 0.0404(3) 0.45272(10) 0.0153(4) Uani 1 1 d . . . . . C9 C 0.42891(12) 0.1534(2) 0.43090(10) 0.0137(4) Uani 1 1 d . . . . . C10 C 0.47154(12) 0.0842(2) 0.37982(10) 0.0146(4) Uani 1 1 d . . . . . C11 C 0.44563(12) -0.0699(2) 0.37099(10) 0.0150(4) Uani 1 1 d . . . . . C12 C 0.35283(15) -0.2537(3) 0.42952(12) 0.0221(5) Uani 1 1 d . . . . . H12A H 0.3826 -0.2920 0.4704 0.033 Uiso 1 1 calc GR . . . . H12B H 0.3604 -0.3256 0.3941 0.033 Uiso 1 1 calc GR . . . . H12C H 0.2947 -0.2460 0.4340 0.033 Uiso 1 1 calc GR . . . . C13 C 0.32904(14) 0.0577(3) 0.50892(10) 0.0211(5) Uani 1 1 d . . . . . H13A H 0.2991 0.1559 0.5048 0.032 Uiso 1 1 calc GR . . . . H13B H 0.3659 0.0570 0.5500 0.032 Uiso 1 1 calc GR . . . . H13C H 0.2904 -0.0283 0.5087 0.032 Uiso 1 1 calc GR . . . . C14 C 0.44242(14) 0.3123(3) 0.45930(11) 0.0198(4) Uani 1 1 d . . . . . H14A H 0.4693 0.3770 0.4295 0.030 Uiso 1 1 calc GR . . . . H14B H 0.4769 0.3054 0.5014 0.030 Uiso 1 1 calc GR . . . . H14C H 0.3899 0.3584 0.4656 0.030 Uiso 1 1 calc GR . . . . C15 C 0.53768(13) 0.1608(3) 0.34831(11) 0.0193(4) Uani 1 1 d . . . . . H15A H 0.5476 0.1019 0.3095 0.029 Uiso 1 1 calc GR . . . . H15B H 0.5877 0.1642 0.3792 0.029 Uiso 1 1 calc GR . . . . H15C H 0.5210 0.2664 0.3355 0.029 Uiso 1 1 calc GR . . . . C16 C 0.48009(14) -0.1888(3) 0.32932(12) 0.0222(5) Uani 1 1 d . . . . . H16A H 0.5304 -0.2314 0.3528 0.033 Uiso 1 1 calc GR . . . . H16B H 0.4921 -0.1405 0.2887 0.033 Uiso 1 1 calc GR . . . . H16C H 0.4404 -0.2723 0.3192 0.033 Uiso 1 1 calc GR . . . . C17 C 0.16143(12) 0.2948(2) 0.31218(10) 0.0121(4) Uani 1 1 d . . . . . C18 C 0.07084(13) 0.2534(3) 0.29464(11) 0.0184(4) Uani 1 1 d . . . . . H18A H 0.0616 0.2161 0.2490 0.022 Uiso 1 1 calc R . . . . H18B H 0.0567 0.1682 0.3232 0.022 Uiso 1 1 calc R . . . . C19 C 0.01510(14) 0.3914(3) 0.30218(12) 0.0240(5) Uani 1 1 d . . . . . H19A H -0.0425 0.3582 0.2931 0.029 Uiso 1 1 calc R . . . . H19B H 0.0247 0.4723 0.2701 0.029 Uiso 1 1 calc R . . . . C20 C 0.03084(14) 0.4587(3) 0.37115(12) 0.0245(5) Uani 1 1 d . . . . . H20A H -0.0040 0.5508 0.3743 0.029 Uiso 1 1 calc R . . . . H20B H 0.0165 0.3809 0.4030 0.029 Uiso 1 1 calc R . . . . C21 C 0.12002(13) 0.5039(3) 0.38744(11) 0.0189(4) Uani 1 1 d . . . . . H21A H 0.1295 0.5440 0.4327 0.023 Uiso 1 1 calc R . . . . H21B H 0.1331 0.5876 0.3577 0.023 Uiso 1 1 calc R . . . . C22 C 0.17624(13) 0.3658(2) 0.38086(10) 0.0154(4) Uani 1 1 d . . . . . H22A H 0.1668 0.2861 0.4135 0.018 Uiso 1 1 calc R . . . . H22B H 0.2337 0.3999 0.3900 0.018 Uiso 1 1 calc R . . . . C23 C 0.26786(12) 0.1013(2) 0.18575(9) 0.0122(4) Uani 1 1 d . . . . . C24 C 0.18839(13) 0.0597(3) 0.14260(10) 0.0162(4) Uani 1 1 d . . . . . H24A H 0.1731 -0.0480 0.1519 0.019 Uiso 1 1 calc R . . . . H24B H 0.1443 0.1286 0.1536 0.019 Uiso 1 1 calc R . . . . C25 C 0.19584(13) 0.0752(3) 0.06974(10) 0.0203(4) Uani 1 1 d . . . . . H25A H 0.1449 0.0383 0.0440 0.024 Uiso 1 1 calc R . . . . H25B H 0.2031 0.1856 0.0590 0.024 Uiso 1 1 calc R . . . . C26 C 0.26766(14) -0.0182(3) 0.05103(11) 0.0217(5) Uani 1 1 d . . . . . H26A H 0.2567 -0.1300 0.0558 0.026 Uiso 1 1 calc R . . . . H26B H 0.2739 0.0018 0.0047 0.026 Uiso 1 1 calc R . . . . C27 C 0.34636(13) 0.0247(3) 0.09382(10) 0.0188(4) Uani 1 1 d . . . . . H27A H 0.3601 0.1339 0.0857 0.023 Uiso 1 1 calc R . . . . H27B H 0.3913 -0.0410 0.0821 0.023 Uiso 1 1 calc R . . . . C28 C 0.33833(13) 0.0034(3) 0.16624(10) 0.0157(4) Uani 1 1 d . . . . . H28A H 0.3898 0.0345 0.1928 0.019 Uiso 1 1 calc R . . . . H28B H 0.3284 -0.1072 0.1751 0.019 Uiso 1 1 calc R . . . . Cl2 Cl 0.95511(4) -0.13264(9) 0.43534(5) 0.0491(2) Uani 1 1 d . . . . . Cl3 Cl 0.86075(6) 0.14989(9) 0.41523(5) 0.0564(2) Uani 1 1 d . . . . . C99 C 0.88222(19) -0.0307(4) 0.38229(15) 0.0394(7) Uani 1 1 d . . . . . H99A H 0.9029 -0.0152 0.3399 0.047 Uiso 1 1 calc R . . . . H99B H 0.8315 -0.0924 0.3745 0.047 Uiso 1 1 calc R . . . . 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 0.01100(7) 0.00705(7) 0.01079(7) 0.00136(6) 0.00257(5) 0.00033(6) Cl1 0.0152(2) 0.0100(2) 0.0185(2) 0.00275(17) 0.00008(17) -0.00243(17) O1 0.0186(7) 0.0119(7) 0.0186(7) 0.0039(6) 0.0041(6) 0.0024(6) O2 0.0226(8) 0.0106(7) 0.0161(7) 0.0026(6) 0.0016(6) -0.0018(6) C1 0.0109(9) 0.0102(9) 0.0127(9) -0.0008(7) 0.0011(7) -0.0008(7) C2 0.0108(8) 0.0088(9) 0.0131(8) -0.0008(7) 0.0016(7) 0.0000(7) C3 0.0129(9) 0.0093(9) 0.0158(9) -0.0004(7) 0.0034(7) -0.0014(7) C4 0.0130(9) 0.0093(9) 0.0161(9) 0.0004(7) 0.0032(7) -0.0013(7) C5 0.0252(11) 0.0097(9) 0.0225(10) -0.0009(8) 0.0059(9) -0.0020(8) C6 0.0200(10) 0.0151(10) 0.0223(10) 0.0030(8) 0.0103(9) -0.0009(8) C7 0.0165(9) 0.0132(9) 0.0168(9) 0.0060(8) 0.0023(7) 0.0023(8) C8 0.0154(10) 0.0169(10) 0.0134(9) 0.0037(8) 0.0006(7) 0.0026(8) C9 0.0113(9) 0.0163(10) 0.0131(9) 0.0023(8) 0.0001(7) 0.0012(7) C10 0.0128(9) 0.0151(9) 0.0158(9) 0.0029(8) 0.0014(7) 0.0022(8) C11 0.0137(9) 0.0153(10) 0.0160(9) 0.0028(8) 0.0022(7) 0.0047(8) C12 0.0239(11) 0.0155(10) 0.0272(11) 0.0081(9) 0.0047(9) 0.0016(9) C13 0.0237(11) 0.0261(12) 0.0142(10) 0.0027(8) 0.0052(8) -0.0013(9) C14 0.0197(11) 0.0208(11) 0.0184(10) -0.0045(8) 0.0006(8) -0.0025(9) C15 0.0135(10) 0.0224(11) 0.0225(11) 0.0034(9) 0.0041(8) 0.0005(8) C16 0.0232(11) 0.0183(11) 0.0254(11) -0.0008(9) 0.0047(9) 0.0080(9) C17 0.0133(9) 0.0091(9) 0.0140(9) 0.0006(7) 0.0021(7) 0.0012(7) C18 0.0134(9) 0.0166(10) 0.0248(11) -0.0052(9) 0.0007(8) 0.0000(8) C19 0.0146(10) 0.0229(12) 0.0338(13) -0.0072(10) 0.0002(9) 0.0053(9) C20 0.0198(11) 0.0224(11) 0.0325(13) -0.0056(10) 0.0079(10) 0.0064(9) C21 0.0211(11) 0.0166(10) 0.0193(10) -0.0055(8) 0.0030(8) 0.0047(8) C22 0.0162(10) 0.0140(9) 0.0156(9) -0.0029(8) 0.0011(8) 0.0027(8) C23 0.0150(9) 0.0092(9) 0.0127(8) 0.0017(7) 0.0028(7) 0.0000(7) C24 0.0141(9) 0.0197(11) 0.0147(9) -0.0020(8) 0.0020(7) -0.0004(8) C25 0.0172(10) 0.0305(12) 0.0130(9) -0.0024(9) 0.0012(8) 0.0007(9) C26 0.0252(12) 0.0259(12) 0.0148(10) -0.0052(9) 0.0055(9) -0.0002(9) C27 0.0192(10) 0.0234(11) 0.0155(9) 0.0030(8) 0.0085(8) 0.0055(9) C28 0.0154(10) 0.0177(10) 0.0150(9) 0.0026(8) 0.0057(7) 0.0042(8) Cl2 0.0257(3) 0.0338(4) 0.0853(6) -0.0118(4) -0.0027(4) -0.0011(3) Cl3 0.0701(6) 0.0241(4) 0.0738(6) 0.0037(4) 0.0050(5) 0.0065(4) C99 0.0454(17) 0.0389(16) 0.0332(15) -0.0112(13) 0.0021(13) -0.0111(14) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; _shelxl_version_number 2014-3