# 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_hanchenpd
#TrackingRef '16746_web_deposit_cif_file_0_TieqiaoChen_1357785525.vinylalkynylpalladium.cif'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z
_cell_length_a                   11.7501(14)
_cell_length_b                   14.1473(17)
_cell_length_c                   18.600(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.6760(10)
_cell_angle_gamma                90.00
_cell_volume                     3027.94
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.1423(4) 0.1609(3) 0.3532(2)
C2 C 0.0570(4) 0.1166(3) 0.3394(2)
C3 C -0.0518(3) 0.0638(3) 0.3181(2)
C4 C -0.0576(4) -0.0205(3) 0.2782(2)
H4 H 0.0113 -0.0450 0.2661
C5 C -0.1613(4) -0.0694(3) 0.2559(2)
H5 H -0.1628 -0.1267 0.2291
C6 C -0.2616(4) -0.0345(3) 0.2729(2)
C7 C -0.2584(4) 0.0487(3) 0.3129(2)
H7 H -0.3278 0.0730 0.3247
C8 C -0.1556(4) 0.0960(3) 0.3353(2)
H8 H -0.1547 0.1523 0.3633
C9 C -0.3743(4) -0.1654(3) 0.2164(3)
H9A H -0.4547 -0.1881 0.2052
H9B H -0.3255 -0.2111 0.2483
H9C H -0.3458 -0.1582 0.1707
C10 C 0.2160(4) 0.1799(3) 0.5357(2)
H10A H 0.1957 0.1999 0.5825
H10B H 0.1500 0.1426 0.5081
C11 C 0.3230(4) 0.1177(3) 0.5521(3)
H11A H 0.3074 0.0626 0.5806
H11B H 0.3881 0.1537 0.5805
H11C H 0.3427 0.0967 0.5060
C12 C 0.0961(4) 0.3436(3) 0.4711(2)
H12A H 0.0350 0.3007 0.4447
H12B H 0.0788 0.3564 0.5201
C13 C 0.0911(4) 0.4367(3) 0.4287(3)
H13A H 0.0140 0.4652 0.4245
H13B H 0.1058 0.4244 0.3795
H13C H 0.1503 0.4800 0.4549
C14 C 0.3372(4) 0.3595(3) 0.5453(2)
H14A H 0.4148 0.3294 0.5542
H14B H 0.3438 0.4206 0.5205
C15 C 0.3062(4) 0.3799(3) 0.6192(2)
H15A H 0.3658 0.4207 0.6482
H15B H 0.3022 0.3204 0.6455
H15C H 0.2307 0.4118 0.6117
C16 C 0.4822(4) 0.2172(3) 0.2539(2)
H16A H 0.4922 0.2866 0.2529
H16B H 0.5370 0.1932 0.2977
C17 C 0.5188(4) 0.1761(3) 0.1857(2)
H17A H 0.5993 0.1942 0.1857
H17B H 0.4677 0.2009 0.1414
H17C H 0.5126 0.1071 0.1864
C18 C 0.2488(4) 0.2481(4) 0.1828(2)
H18A H 0.2636 0.3170 0.1853
H18B H 0.2775 0.2236 0.1398
C19 C 0.1221(4) 0.2331(4) 0.1695(3)
H19A H 0.0852 0.2654 0.1242
H19B H 0.0916 0.2586 0.2108
H19C H 0.1054 0.1652 0.1648
C20 C 0.3160(5) 0.0683(4) 0.2530(3)
H20A H 0.2324 0.0532 0.2469
H20B H 0.3409 0.0502 0.2071
C21 C 0.3839(5) 0.0098(4) 0.3161(4)
H21A H 0.3703 -0.0576 0.3054
H21B H 0.3581 0.0258 0.3615
H21C H 0.4671 0.0235 0.3220
C22 C 0.4300(3) 0.3328(3) 0.3951(2)
C23 C 0.4152(4) 0.4241(3) 0.3776(2)
H23A H 0.4795 0.4663 0.3877
H23B H 0.3405 0.4470 0.3551
C24 C 0.5470(4) 0.2952(3) 0.4307(2)
C25 C 0.5608(4) 0.2016(3) 0.4532(2)
H25 H 0.4937 0.1626 0.4472
C26 C 0.6675(4) 0.1622(3) 0.4841(2)
H26 H 0.6728 0.0977 0.4985
C27 C 0.7661(4) 0.2176(3) 0.4937(2)
C28 C 0.7552(4) 0.3115(3) 0.4726(2)
H28 H 0.8224 0.3505 0.4795
C29 C 0.6490(4) 0.3490(3) 0.4419(2)
H29 H 0.6445 0.4136 0.4278
C30 C 0.8910(4) 0.0902(3) 0.5434(3)
H30A H 0.9731 0.0771 0.5637
H30B H 0.8646 0.0509 0.4999
H30C H 0.8448 0.0757 0.5804
O1 O -0.3696(2) -0.0763(2) 0.25284(17)
O2 O 0.8772(2) 0.1874(2) 0.52368(15)
P1 P 0.23662(10) 0.28440(8) 0.48255(6)
P2 P 0.33553(10) 0.19323(9) 0.26643(7)
Pd1 Pd 0.28822(3) 0.24349(2) 0.374142(18)

#END


_database_code_depnum_ccdc_archive 'CCDC 918882'
#######################################################################
#
#                 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_hanchen2aa
#TrackingRef '16747_web_deposit_cif_file_0_TieqiaoChen_1357785896.vinylphosphoricpalladium.cif'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P c a 21'
_symmetry_Int_Tables_number      29
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,1/2+z
3 1/2-x,y,1/2+z
4 1/2+x,-y,z
_cell_length_a                   18.456(3)
_cell_length_b                   14.233(2)
_cell_length_c                   12.5508(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3296.9
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.86993(14) 0.88068(18) 0.1735(2)
C2 C 0.83856(12) 0.95778(16) 0.2374(3)
C3 C 0.81620(17) 1.0424(2) 0.1916(4)
H3 H 0.8207 1.0512 0.1169
C4 C 0.78737(18) 1.1142(2) 0.2543(7)
H4 H 0.7733 1.1717 0.2219
C5 C 0.7791(2) 1.1030(3) 0.3619(5)
H5 H 0.7585 1.1521 0.4032
C6 C 0.80058(18) 1.0201(3) 0.4109(4)
H6 H 0.7947 1.0122 0.4855
C7 C 0.83071(16) 0.9490(2) 0.3498(3)
H7 H 0.8465 0.8930 0.3837
C8 C 0.85598(18) 0.8718(3) 0.0707(3)
H8A H 0.8251 0.9157 0.0362
H8B H 0.8768 0.8216 0.0314
C9 C 1.13999(14) 0.62601(17) 0.3479(2)
C10 C 1.20875(14) 0.61304(19) 0.3055(2)
H10 H 1.2141 0.5992 0.2318
C11 C 1.27004(16) 0.6201(2) 0.3700(3)
H11 H 1.3168 0.6112 0.3400
C12 C 1.26337(18) 0.6401(2) 0.4773(3)
H12 H 1.3052 0.6445 0.5211
C13 C 1.19607(19) 0.6532(2) 0.5196(3)
H13 H 1.1911 0.6672 0.5932
C14 C 1.13417(16) 0.6463(2) 0.4556(2)
H14 H 1.0877 0.6557 0.4863
C15 C 1.02721(12) 0.49904(18) 0.27663(18)
C16 C 1.02199(15) 0.4411(2) 0.1892(2)
H16 H 1.0383 0.4627 0.1217
C17 C 0.99280(17) 0.3504(2) 0.1988(3)
H17 H 0.9893 0.3108 0.1381
C18 C 1.00384(14) 0.46505(19) 0.3755(2)
H18 H 1.0078 0.5039 0.4367
C19 C 0.97487(15) 0.3753(2) 0.3854(2)
H19 H 0.9590 0.3531 0.4528
C20 C 0.96931(17) 0.3189(2) 0.2967(3)
H20 H 0.9491 0.2578 0.3030
C21 C 1.0891(2) 0.8794(3) 0.3513(3)
H21A H 1.1162 0.8194 0.3483
H21B H 1.1250 0.9311 0.3512
C22 C 1.0464(3) 0.8829(4) 0.4545(3)
H22A H 1.0207 0.9431 0.4593
H22B H 1.0796 0.8768 0.5150
H22C H 1.0113 0.8313 0.4558
C23 C 1.0945(2) 0.8606(2) 0.1241(3)
H23A H 1.1337 0.9081 0.1213
H23B H 1.1171 0.7987 0.1380
C24 C 1.0558(2) 0.8578(3) 0.0172(3)
H24A H 1.0153 0.8134 0.0209
H24B H 1.0898 0.8377 -0.0383
H24C H 1.0373 0.9205 0.0000
C25 C 1.01455(15) 1.01506(18) 0.2204(3)
H25A H 0.9830 1.0246 0.1575
H25B H 0.9868 1.0353 0.2839
C26 C 1.0806(2) 1.0792(2) 0.2091(4)
H26A H 1.1123 1.0713 0.2711
H26B H 1.0646 1.1448 0.2047
H26C H 1.1072 1.0627 0.1442
C27 C 0.8431(2) 0.5825(2) 0.1876(3)
H27A H 0.8835 0.5423 0.2127
H27B H 0.7977 0.5463 0.1962
C28 C 0.8536(3) 0.6024(3) 0.0753(4)
H28A H 0.8152 0.6445 0.0503
H28B H 0.8520 0.5436 0.0347
H28C H 0.9009 0.6326 0.0650
C29 C 0.8463(2) 0.6336(3) 0.4073(3)
H29A H 0.8040 0.5922 0.4200
H29B H 0.8905 0.5943 0.4105
C30 C 0.8497(3) 0.7069(4) 0.4945(3)
H30A H 0.8937 0.7446 0.4860
H30B H 0.8505 0.6757 0.5642
H30C H 0.8070 0.7477 0.4899
C31 C 0.74750(13) 0.7335(2) 0.2689(3)
H31A H 0.7447 0.7849 0.3220
H31B H 0.7393 0.7619 0.1979
C32 C 0.68544(17) 0.6652(3) 0.2910(3)
H32A H 0.6851 0.6159 0.2365
H32B H 0.6393 0.6993 0.2893
H32C H 0.6921 0.6367 0.3614
O1 O 1.00416(10) 0.68234(13) 0.31433(15)
O2 O 1.08236(11) 0.63498(15) 0.14959(15)
P1 P 0.83857(4) 0.68658(5) 0.27157(5)
P2 P 1.03302(3) 0.88922(4) 0.23290(7)
P3 P 1.06047(3) 0.61886(4) 0.26247(5)
Pd1 Pd 0.935569(8) 0.786722(10) 0.245050(18)

#END


_database_code_depnum_ccdc_archive 'CCDC 918883'