# Electronic Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2013 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_zhou47_0t #TrackingRef '19167_web_deposit_cif_file_0_[R-(Xyl-SDPO)]Pd(Ar)(I)_1364971018.[R-(Xyl-SDPO)]Pd(Ar)(I).cif' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21' _symmetry_Int_Tables_number 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,1/2+y,-z _cell_length_a 11.1653(4) _cell_length_b 18.0854(7) _cell_length_c 12.6825(5) _cell_angle_alpha 90 _cell_angle_beta 97.345(2) _cell_angle_gamma 90 _cell_volume 2539.95 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Pd1 Pd 0.503361 1.01275 0.375031 C1 C 0.482365 1.04042 0.522622 C2 C 0.505781 0.98885 0.603921 H2 H 0.530633 0.940258 0.588317 C3 C 0.49285 1.00831 0.708813 H3 H 0.511347 0.973382 0.764468 C4 C 0.453204 1.07827 0.731403 C5 C 0.434695 1.09921 0.841349 C6 C 0.426431 1.1298 0.649692 H6 H 0.399022 1.17794 0.664643 C7 C 0.440434 1.10968 0.546499 H7 H 0.42073 1.14434 0.490693 C8 C 0.799282 1.07595 0.514124 C9 C 0.923968 1.05984 0.518086 H9 H 0.95323 1.03492 0.46059 C10 C 1.00364 1.08083 0.60711 C11 C 1.13654 1.06275 0.612497 H11A H 1.18057 1.10673 0.593769 H11B H 1.14751 1.02279 0.562436 H11C H 1.16765 1.04703 0.684778 C12 C 0.961229 1.11875 0.68958 H12 H 1.01649 1.13308 0.749325 C13 C 0.83844 1.13655 0.687081 C14 C 0.795433 1.18066 0.776005 H14A H 0.835795 1.1628 0.844425 H14B H 0.707895 1.17479 0.773831 H14C H 0.814679 1.23301 0.767508 C15 C 0.757078 1.11384 0.599674 H15 H 0.673345 1.12393 0.597915 C16 C 0.67761 1.15452 0.340098 C17 C 0.758498 1.21069 0.375656 H17 H 0.8268 1.19909 0.425542 C18 C 0.742085 1.28266 0.340388 C19 C 0.82523 1.34411 0.38053 H19A H 0.788753 1.3728 0.433722 H19B H 0.839072 1.37639 0.321207 H19C H 0.902366 1.32342 0.412974 C20 C 0.637572 1.29863 0.267049 H20 H 0.623526 1.34784 0.242315 C21 C 0.556559 1.2438 0.231448 C22 C 0.444048 1.26145 0.153701 H22A H 0.43458 1.22433 0.096954 H22B H 0.452602 1.31052 0.122766 H22C H 0.372814 1.26081 0.191526 C23 C 0.576614 1.17227 0.26894 H23 H 0.520096 1.13462 0.245467 C24 C 0.790263 1.01024 0.30735 C25 C 0.845837 1.05462 0.235464 H25 H 0.823534 1.10511 0.225982 C26 C 0.93441 1.02423 0.177654 H26 H 0.970467 1.0542 0.128862 C27 C 0.968489 0.951421 0.191859 H27 H 1.02948 0.931297 0.154544 C28 C 0.912714 0.907595 0.261425 C29 C 0.819061 0.933989 0.313431 C30 C 0.773496 0.872381 0.38264 C31 C 0.838516 0.80192 0.34613 H31A H 0.866784 0.770406 0.408173 H31B H 0.782318 0.77269 0.295665 C32 C 0.945493 0.828263 0.292476 H32A H 1.02137 0.826167 0.342192 H32B H 0.954809 0.797937 0.229049 C33 C 0.809229 0.883975 0.503977 H33A H 0.791649 0.935208 0.524805 H33B H 0.896199 0.87384 0.524627 C34 C 0.7301 0.82752 0.556866 H34A H 0.770454 0.778815 0.566707 H34B H 0.711189 0.845723 0.62648 C35 C 0.618639 0.823214 0.477344 C36 C 0.638398 0.85279 0.377436 C37 C 0.541499 0.850375 0.292803 C38 C 0.431522 0.819088 0.313002 H38 H 0.366092 0.817571 0.257239 C39 C 0.415401 0.790724 0.410222 H39 H 0.340032 0.769283 0.420323 C40 C 0.50883 0.793006 0.494839 H40 H 0.497288 0.774269 0.562789 C41 C 0.395921 0.885857 0.089632 C42 C 0.318282 0.944099 0.057952 H42 H 0.335947 0.992603 0.084208 C43 C 0.215086 0.930793 -0.012141 C44 C 0.133125 0.995399 -0.049873 H44A H 0.116608 0.994617 -0.127638 H44B H 0.173034 1.04197 -0.026757 H44C H 0.056995 0.991184 -0.019503 C45 C 0.189595 0.859247 -0.048053 H45 H 0.117998 0.850402 -0.095401 C46 C 0.26451 0.801076 -0.017296 C47 C 0.232436 0.722725 -0.055694 H47A H 0.157481 0.707218 -0.029508 H47B H 0.297842 0.688936 -0.028642 H47C H 0.221386 0.721706 -0.133591 C48 C 0.369714 0.814232 0.052568 H48 H 0.423043 0.774667 0.074684 C49 C 0.652008 0.889758 0.095037 C50 C 0.704056 0.820289 0.087283 H50 H 0.681021 0.780627 0.129497 C51 C 0.790174 0.808405 0.017688 C52 C 0.850511 0.734453 0.010916 H52A H 0.828975 0.713755 -0.0604 H52B H 0.823545 0.700843 0.063732 H52C H 0.938305 0.740605 0.025005 C53 C 0.817211 0.865367 -0.04689 H53 H 0.874467 0.857126 -0.094976 C54 C 0.761958 0.936973 -0.044284 C55 C 0.793074 0.998094 -0.114232 H55A H 0.719918 1.02602 -0.139929 H55B H 0.828037 0.977508 -0.174929 H55C H 0.851788 1.03106 -0.073967 C56 C 0.680434 0.947415 0.029464 H56 H 0.64388 0.994453 0.034988 F1 F 0.50765 1.15235 0.883706 F2 F 0.44172 1.04206 0.908232 F3 F 0.320734 1.12604 0.841917 F1A F 0.534782 1.13181 0.891029 F2A F 0.412111 1.04051 0.900676 F3A F 0.34284 1.14597 0.850847 I1 I 0.26718 0.987297 0.342455 O1 O 0.530556 0.988584 0.208568 P1 P 0.694337 1.05911 0.392093 P2 P 0.533499 0.907863 0.17624 C57 C 0.90819 0.68626 0.701978 H57A H 0.910102 0.684575 0.624977 H57B H 0.955865 0.645213 0.735841 H57C H 0.942289 0.733261 0.730151 O2 O 0.794233 0.680444 0.722358 H2O H 0.769555 0.634629 0.72968 #END _database_code_depnum_ccdc_archive 'CCDC 932284'