#------------------------------------------------------------------------------ #$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $ #$Revision: 176728 $ #$URL: file:///home/coder/svn-repositories/cod/cif/8/10/04/8100466.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_8100466 loop_ _publ_author_name 'Al-Shami, Ehab M.' 'Abu-Surrah, Adnan S.' 'Klinga, Martti' 'Ahlgren, Markku' 'Hodali, H.A.' _publ_section_title ; Crystal structure of dichloro(3-methylthio-2-methyl-propyl)diphenyl- phosphine-palladium(II) --- dichloromethane (1:1), Pd(C~17~H~21~PS) Cl~2~ · CH~2~Cl~2~ ; _journal_issue 4 _journal_name_full 'Zeitschrift f\"ur Kristallographie - New Crystal Structures' _journal_page_first 537 _journal_page_last 538 _journal_volume 218 _journal_year 2003 _chemical_formula_moiety 'C17 H21 Cl2 P Pd S, C H2 Cl2' _chemical_formula_sum 'C18 H23 Cl4 P Pd S' _chemical_formula_weight 550.59 _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.00 _cell_angle_beta 93.876(1) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 11.8279(1) _cell_length_b 14.6142(2) _cell_length_c 12.4063(1) _cell_measurement_temperature 120(2) _cell_volume 2139.59(4) _diffrn_ambient_temperature 120(2) _exptl_crystal_density_diffrn 1.709 _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 8100466 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' 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_symmetry_multiplicity _atom_site_Wyckoff_symbol _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Pd Pd 0.924271(11) 0.393988(9) 0.538215(11) 0.01058(5) Uani 1 4 e d . . . Cl1 Cl 0.93086(4) 0.49546(3) 0.68985(4) 0.01674(10) Uani 1 4 e d . . . Cl2 Cl 1.06395(4) 0.30000(3) 0.61723(4) 0.01962(11) Uani 1 4 e d . . . Cl3 Cl 0.43760(5) 0.32658(4) 0.58631(4) 0.02774(12) Uani 1 4 e d . . . Cl4 Cl 0.39897(5) 0.34913(5) 0.35277(5) 0.03541(14) Uani 1 4 e d . . . P1 P 0.88710(4) 0.28840(3) 0.41114(4) 0.01033(10) Uani 1 4 e d . . . S1 S 0.78754(4) 0.49073(3) 0.46650(4) 0.01484(10) Uani 1 4 e d . . . C1 C 0.84165(16) 0.33027(13) 0.27713(15) 0.0141(4) Uani 1 4 e d . . . H1A H 0.9078 0.3600 0.2470 0.017 Uiso 1 4 e calc R . . H1B H 0.8221 0.2764 0.2313 0.017 Uiso 1 4 e calc R . . C2 C 0.74234(16) 0.39727(13) 0.26411(16) 0.0144(4) Uani 1 4 e d . . . H2 H 0.6741 0.3690 0.2940 0.017 Uiso 1 4 e calc R . . C3 C 0.76764(16) 0.48885(13) 0.32069(15) 0.0154(4) Uani 1 4 e d . . . H3A H 0.7047 0.5312 0.2993 0.018 Uiso 1 4 e calc R . . H3B H 0.8369 0.5143 0.2917 0.018 Uiso 1 4 e calc R . . C4 C 0.71729(19) 0.41606(14) 0.14330(17) 0.0221(4) Uani 1 4 e d . . . H4A H 0.7834 0.4449 0.1140 0.033 Uiso 1 4 e calc R . . H4B H 0.6518 0.4570 0.1332 0.033 Uiso 1 4 e calc R . . H4C H 0.7006 0.3583 0.1055 0.033 Uiso 1 4 e calc R . . C5 C 0.65708(17) 0.43967(15) 0.50456(17) 0.0216(4) Uani 1 4 e d . . . H5A H 0.5926 0.4739 0.4712 0.032 Uiso 1 4 e calc R . . H5B H 0.6546 0.4414 0.5833 0.032 Uiso 1 4 e calc R . . H5C H 0.6532 0.3760 0.4798 0.032 Uiso 1 4 e calc R . . C6 C 0.35313(19) 0.29447(16) 0.46969(18) 0.0272(5) Uani 1 4 e d . . . H6A H 0.2732 0.3111 0.4789 0.033 Uiso 1 4 e calc R . . H6B H 0.3570 0.2273 0.4603 0.033 Uiso 1 4 e calc R . . C11 C 0.99930(15) 0.20948(13) 0.37991(14) 0.0124(4) Uani 1 4 e d . . . C12 C 1.09387(17) 0.24236(14) 0.33046(16) 0.0182(4) Uani 1 4 e d . . . H12 H 1.1024 0.3062 0.3187 0.022 Uiso 1 4 e calc R . . C13 C 1.17520(17) 0.18179(15) 0.29854(17) 0.0207(4) Uani 1 4 e d . . . H13 H 1.2386 0.2044 0.2636 0.025 Uiso 1 4 e calc R . . C14 C 1.16549(18) 0.08879(14) 0.31688(17) 0.0205(4) Uani 1 4 e d . . . H14 H 1.2221 0.0479 0.2953 0.025 Uiso 1 4 e calc R . . C15 C 1.07261(18) 0.05587(14) 0.36697(17) 0.0223(4) Uani 1 4 e d . . . H15 H 1.0657 -0.0078 0.3803 0.027 Uiso 1 4 e calc R . . C16 C 0.98945(17) 0.11584(13) 0.39786(16) 0.0182(4) Uani 1 4 e d . . . H16 H 0.9255 0.0928 0.4314 0.022 Uiso 1 4 e calc R . . C21 C 0.77427(15) 0.21648(12) 0.45667(15) 0.0118(4) Uani 1 4 e d . . . C22 C 0.77948(16) 0.18920(13) 0.56481(15) 0.0143(4) Uani 1 4 e d . . . H22 H 0.8402 0.2094 0.6131 0.017 Uiso 1 4 e calc R . . C23 C 0.69610(18) 0.13266(14) 0.60192(16) 0.0185(4) Uani 1 4 e d . . . H23 H 0.7005 0.1134 0.6752 0.022 Uiso 1 4 e calc R . . C24 C 0.60603(18) 0.10421(13) 0.53186(17) 0.0204(4) Uani 1 4 e d . . . H24 H 0.5484 0.0664 0.5577 0.025 Uiso 1 4 e calc R . . C25 C 0.60024(17) 0.13089(14) 0.42463(17) 0.0203(4) Uani 1 4 e d . . . H25 H 0.5388 0.1111 0.3770 0.024 Uiso 1 4 e calc R . . C26 C 0.68412(16) 0.18659(13) 0.38641(16) 0.0164(4) Uani 1 4 e d . . . H26 H 0.6803 0.2044 0.3126 0.020 Uiso 1 4 e 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 Pd 0.01100(8) 0.01007(8) 0.01057(8) -0.00131(5) -0.00004(5) -0.00006(5) Cl1 0.0164(2) 0.0179(2) 0.0160(2) -0.00702(17) 0.00148(17) -0.00111(18) Cl2 0.0218(2) 0.0186(2) 0.0173(2) -0.00198(17) -0.00779(18) 0.00567(19) Cl3 0.0270(3) 0.0336(3) 0.0225(3) 0.0083(2) 0.0010(2) -0.0044(2) Cl4 0.0397(3) 0.0444(4) 0.0216(3) 0.0030(2) -0.0017(2) -0.0100(3) P1 0.0121(2) 0.0092(2) 0.0095(2) 0.00005(16) -0.00024(17) 0.00027(17) S1 0.0142(2) 0.0137(2) 0.0166(2) -0.00017(17) 0.00144(18) 0.00299(18) C1 0.0153(9) 0.0147(9) 0.0123(9) 0.0009(7) 0.0015(7) 0.0006(7) C2 0.0129(9) 0.0133(9) 0.0168(10) 0.0024(7) -0.0011(7) 0.0000(7) C3 0.0149(9) 0.0148(9) 0.0163(10) 0.0031(7) 0.0000(7) 0.0024(7) C4 0.0283(11) 0.0170(10) 0.0200(11) 0.0032(8) -0.0062(9) -0.0011(8) C5 0.0152(10) 0.0253(11) 0.0250(11) 0.0021(8) 0.0067(8) 0.0020(8) C6 0.0275(12) 0.0258(12) 0.0284(12) 0.0000(9) 0.0025(9) -0.0043(9) C11 0.0136(9) 0.0134(9) 0.0099(9) -0.0009(7) -0.0014(7) 0.0020(7) C12 0.0179(10) 0.0143(10) 0.0227(11) 0.0016(8) 0.0029(8) -0.0004(8) C13 0.0157(10) 0.0236(11) 0.0234(11) 0.0012(8) 0.0050(8) 0.0012(8) C14 0.0199(10) 0.0216(11) 0.0203(11) -0.0012(8) 0.0029(8) 0.0079(8) C15 0.0268(11) 0.0129(10) 0.0278(11) 0.0007(8) 0.0063(9) 0.0044(8) C16 0.0192(10) 0.0150(10) 0.0209(10) 0.0012(8) 0.0048(8) 0.0015(8) C21 0.0130(9) 0.0083(9) 0.0143(9) -0.0013(7) 0.0020(7) 0.0004(7) C22 0.0155(9) 0.0136(9) 0.0138(9) -0.0011(7) 0.0006(7) 0.0008(7) C23 0.0243(10) 0.0164(10) 0.0154(10) 0.0010(7) 0.0060(8) 0.0003(8) C24 0.0204(10) 0.0135(10) 0.0283(11) -0.0010(8) 0.0085(9) -0.0049(8) C25 0.0171(10) 0.0186(10) 0.0248(11) -0.0043(8) -0.0016(8) -0.0031(8) C26 0.0193(10) 0.0139(9) 0.0156(10) -0.0004(7) -0.0013(8) 0.0002(8) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pd P1 2.2285(5) . ? Pd S1 2.2829(5) . ? Pd Cl2 2.3148(5) . ? Pd Cl1 2.3926(5) . ? Cl3 C6 1.765(2) . ? Cl4 C6 1.773(2) . ? P1 C1 1.8184(19) . ? P1 C21 1.8185(19) . ? P1 C11 1.8196(19) . ? S1 C5 1.805(2) . ? S1 C3 1.8085(19) . ? C1 C2 1.529(3) . ? C1 H1A 0.9900 . ? C1 H1B 0.9900 . ? C2 C3 1.532(3) . ? C2 C4 1.533(3) . ? C2 H2 1.0000 . ? C3 H3A 0.9900 . ? C3 H3B 0.9900 . ? C4 H4A 0.9800 . ? C4 H4B 0.9800 . ? C4 H4C 0.9800 . ? C5 H5A 0.9800 . ? C5 H5B 0.9800 . ? C5 H5C 0.9800 . ? C6 H6A 0.9900 . ? C6 H6B 0.9900 . ? C11 C16 1.393(3) . ? C11 C12 1.397(3) . ? C12 C13 1.385(3) . ? C12 H12 0.9500 . ? C13 C14 1.384(3) . ? C13 H13 0.9500 . ? C14 C15 1.384(3) . ? C14 H14 0.9500 . ? C15 C16 1.391(3) . ? C15 H15 0.9500 . ? C16 H16 0.9500 . ? C21 C22 1.397(3) . ? C21 C26 1.401(3) . ? C22 C23 1.389(3) . ? C22 H22 0.9500 . ? C23 C24 1.392(3) . ? C23 H23 0.9500 . ? C24 C25 1.384(3) . ? C24 H24 0.9500 . ? C25 C26 1.391(3) . ? C25 H25 0.9500 . ? C26 H26 0.9500 . ?