data_2008888 _journal_name_full 'Acta Crystallographica' _journal_year 1999 _journal_volume C55 _journal_page_first 1406 _journal_page_last 1408 _publ_section_title ; cis-Bis(cyanomethyl)bis(triphenylphosphine)platinum(II)--dichloromethane (1/0.6) ; loop_ _publ_author_name 'Henderson, William' 'Oliver, Allen G.' _chemical_formula_moiety 'C40 H34 N2 P2 Pt, 0.6C H2 Cl2' _chemical_formula_sum 'C40.5 H35 Cl N2 P2 Pt' _chemical_formula_iupac '[Pt (C2 H2 N)2 (C18 H15 P)2] , 0.6C H2 Cl2' _chemical_formula_weight 850.71 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.2264(2) _cell_length_b 10.36060(10) _cell_length_c 18.0965(3) _cell_angle_alpha 87.3600(10) _cell_angle_beta 81.6040(10) _cell_angle_gamma 74.8390(10) _cell_volume 1830.72(5) _cell_formula_units_Z 2 _cell_measurement_temperature 203(2) _exptl_crystal_density_diffrn 1.549 _diffrn_ambient_temperature 203(2) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol Pt 0.87600(2) 0.91173(3) 0.721586(14) 0.03066(10) Uani d . 1 . . Pt P1 0.91172(17) 0.75145(19) 0.63215(9) 0.0313(4) Uani d . 1 . . P P2 0.98602(17) 0.77783(19) 0.81177(9) 0.0303(4) Uani d . 1 . . P N1 0.5204(8) 1.0782(13) 0.6661(5) 0.112(4) Uani d . 1 . . N C1 0.6338(9) 1.0731(10) 0.6597(5) 0.059(2) Uani d . 1 . . C C2 0.7764(7) 1.0591(7) 0.6502(4) 0.0375(16) Uani d . 1 . . C H2A 0.7936 1.1449 0.6602 0.045 Uiso calc R 1 . . H H2B 0.8145 1.0354 0.5983 0.045 Uiso calc R 1 . . H N2 0.5854(9) 1.1847(10) 0.8325(5) 0.086(3) Uani d . 1 . . N C3 0.7005(9) 1.1364(8) 0.8171(4) 0.0478(19) Uani d . 1 . . C C4 0.8430(7) 1.0718(7) 0.7982(4) 0.0371(16) Uani d . 1 . . C H4A 0.8815 1.0368 0.8438 0.044 Uiso calc R 1 . . H H4B 0.8911 1.1376 0.7759 0.044 Uiso calc R 1 . . H C11 1.0942(7) 0.6720(7) 0.6092(4) 0.0339(16) Uani d . 1 . . C C12 1.1549(8) 0.5363(9) 0.6058(4) 0.047(2) Uani d . 1 . . C H12A 1.1010 0.4748 0.6143 0.057 Uiso calc R 1 . . H C13 1.2970(9) 0.4910(10) 0.5894(4) 0.060(3) Uani d . 1 . . C H13A 1.3385 0.3987 0.5873 0.072 Uiso calc R 1 . . H C14 1.3773(9) 0.5801(14) 0.5764(5) 0.078(4) Uani d . 1 . . C H14A 1.4727 0.5480 0.5648 0.093 Uiso calc R 1 . . H C15 1.3197(8) 0.7133(12) 0.5800(5) 0.064(3) Uani d . 1 . . C H15A 1.3755 0.7730 0.5718 0.077 Uiso calc R 1 . . H C16 1.1782(7) 0.7628(10) 0.5960(4) 0.052(2) Uani d . 1 . . C H16A 1.1386 0.8555 0.5979 0.063 Uiso calc R 1 . . H C21 0.8579(7) 0.8059(7) 0.5405(4) 0.0344(16) Uani d . 1 . . C C22 0.7179(8) 0.8342(9) 0.5339(4) 0.050(2) Uani d . 1 . . C H22A 0.6546 0.8278 0.5762 0.060 Uiso calc R 1 . . H C23 0.6724(8) 0.8711(9) 0.4663(4) 0.053(2) Uani d . 1 . . C H23A 0.5784 0.8891 0.4629 0.063 Uiso calc R 1 . . H C24 0.7639(8) 0.8822(9) 0.4029(4) 0.051(2) Uani d . 1 . . C H24A 0.7326 0.9065 0.3566 0.061 Uiso calc R 1 . . H C25 0.9013(9) 0.8569(10) 0.4090(4) 0.057(2) Uani d . 1 . . C H25A 0.9639 0.8650 0.3666 0.068 Uiso calc R 1 . . H C26 0.9480(8) 0.8198(9) 0.4770(4) 0.048(2) Uani d . 1 . . C H26A 1.0418 0.8038 0.4802 0.058 Uiso calc R 1 . . H C31 0.8172(7) 0.6247(7) 0.6543(4) 0.0340(16) Uani d . 1 . . C C32 0.7192(7) 0.6404(8) 0.7186(4) 0.0415(18) Uani d . 1 . . C H32A 0.7066 0.7121 0.7511 0.050 Uiso calc R 1 . . H C33 0.6403(8) 0.5470(9) 0.7333(4) 0.053(2) Uani d . 1 . . C H33A 0.5755 0.5561 0.7766 0.063 Uiso calc R 1 . . H C34 0.6560(8) 0.4447(9) 0.6865(5) 0.056(2) Uani d . 1 . . C H34A 0.6041 0.3820 0.6984 0.067 Uiso calc R 1 . . H C35 0.7488(8) 0.4311(8) 0.6205(5) 0.049(2) Uani d . 1 . . C H35A 0.7566 0.3621 0.5869 0.059 Uiso calc R 1 . . H C36 0.8288(8) 0.5206(8) 0.6056(4) 0.0427(18) Uani d . 1 . . C H36A 0.8922 0.5111 0.5617 0.051 Uiso calc R 1 . . H C41 1.0823(7) 0.6031(7) 0.7975(3) 0.0323(15) Uani d . 1 . . C C42 1.0103(8) 0.5072(8) 0.7945(4) 0.0409(17) Uani d . 1 . . C H42A 0.9142 0.5331 0.7996 0.049 Uiso calc R 1 . . H C43 1.0799(10) 0.3720(8) 0.7840(5) 0.055(2) Uani d . 1 . . C H43A 1.0310 0.3073 0.7822 0.066 Uiso calc R 1 . . H C44 1.2219(10) 0.3346(10) 0.7763(4) 0.060(2) Uani d . 1 . . C H44A 1.2695 0.2444 0.7688 0.072 Uiso calc R 1 . . H C45 1.2916(9) 0.4283(9) 0.7795(4) 0.056(2) Uani d . 1 . . C H45A 1.3876 0.4021 0.7746 0.067 Uiso calc R 1 . . H C46 1.2249(7) 0.5602(8) 0.7897(4) 0.0442(18) Uani d . 1 . . C H46A 1.2759 0.6232 0.7914 0.053 Uiso calc R 1 . . H C51 1.1122(7) 0.8575(8) 0.8389(4) 0.0357(16) Uani d . 1 . . C C52 1.2107(8) 0.8842(9) 0.7816(4) 0.049(2) Uani d . 1 . . C H52A 1.2096 0.8620 0.7320 0.059 Uiso calc R 1 . . H C53 1.3102(8) 0.9436(9) 0.7987(5) 0.054(2) Uani d . 1 . . C H53A 1.3778 0.9587 0.7607 0.065 Uiso calc R 1 . . H C54 1.3101(8) 0.9801(9) 0.8702(5) 0.057(2) Uani d . 1 . . C H54A 1.3773 1.0206 0.8810 0.069 Uiso calc R 1 . . H C55 1.2125(9) 0.9582(10) 0.9268(5) 0.060(2) Uani d . 1 . . C H55A 1.2116 0.9862 0.9756 0.072 Uiso calc R 1 . . H C56 1.1149(8) 0.8945(9) 0.9118(4) 0.051(2) Uani d . 1 . . C H56A 1.0507 0.8764 0.9509 0.062 Uiso calc R 1 . . H C61 0.8704(7) 0.7631(7) 0.8967(4) 0.0355(16) Uani d . 1 . . C C62 0.7294(7) 0.8263(7) 0.9021(4) 0.0375(16) Uani d . 1 . . C H62A 0.6942 0.8781 0.8621 0.045 Uiso calc R 1 . . H C63 0.6423(8) 0.8117(8) 0.9671(4) 0.0432(18) Uani d . 1 . . C H63A 0.5485 0.8549 0.9710 0.052 Uiso calc R 1 . . H C64 0.6931(8) 0.7345(8) 1.0254(4) 0.0464(19) Uani d . 1 . . C H64A 0.6337 0.7246 1.0689 0.056 Uiso calc R 1 . . H C65 0.8294(9) 0.6718(9) 1.0207(4) 0.051(2) Uani d . 1 . . C H65A 0.8630 0.6196 1.0611 0.061 Uiso calc R 1 . . H C66 0.9193(7) 0.6846(8) 0.9564(4) 0.0416(18) Uani d . 1 . . C H66A 1.0127 0.6404 0.9535 0.050 Uiso calc R 1 . . H loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Pt 0.02451(14) 0.03889(17) 0.02553(14) -0.00522(10) 0.00174(9) -0.00287(10) P1 0.0285(9) 0.0403(11) 0.0231(8) -0.0070(7) -0.0006(7) -0.0014(8) P2 0.0273(8) 0.0384(11) 0.0237(8) -0.0068(7) -0.0005(7) -0.0050(7) N1 0.039(5) 0.212(13) 0.078(6) -0.018(6) -0.014(5) 0.014(7) C1 0.045(5) 0.080(7) 0.041(5) 0.003(4) -0.009(4) 0.001(4) C2 0.034(4) 0.032(4) 0.042(4) -0.004(3) 0.001(3) 0.001(3) N2 0.058(5) 0.093(7) 0.086(6) 0.008(5) 0.014(5) -0.021(5) C3 0.053(5) 0.041(5) 0.043(5) -0.003(4) -0.001(4) -0.012(4) C4 0.033(4) 0.034(4) 0.042(4) -0.007(3) -0.004(3) -0.003(3) C11 0.028(3) 0.047(5) 0.021(3) -0.002(3) 0.001(3) -0.005(3) C12 0.045(4) 0.063(6) 0.028(4) -0.002(4) -0.005(3) -0.006(4) C13 0.050(5) 0.078(7) 0.032(4) 0.021(5) -0.007(4) -0.017(4) C14 0.035(5) 0.144(11) 0.036(5) 0.009(6) 0.002(4) -0.023(6) C15 0.027(4) 0.114(9) 0.048(5) -0.016(5) 0.005(4) -0.015(5) C16 0.032(4) 0.086(7) 0.038(4) -0.016(4) 0.003(3) -0.014(4) C21 0.032(4) 0.049(5) 0.023(3) -0.012(3) 0.000(3) -0.003(3) C22 0.038(4) 0.082(7) 0.030(4) -0.013(4) -0.007(3) 0.007(4) C23 0.040(4) 0.075(6) 0.043(5) -0.010(4) -0.012(4) 0.003(4) C24 0.060(5) 0.063(6) 0.031(4) -0.013(4) -0.013(4) -0.002(4) C25 0.055(5) 0.088(7) 0.025(4) -0.024(5) 0.007(4) 0.008(4) C26 0.037(4) 0.076(6) 0.033(4) -0.018(4) -0.003(3) 0.010(4) C31 0.032(4) 0.045(4) 0.027(3) -0.013(3) -0.004(3) 0.000(3) C32 0.038(4) 0.052(5) 0.034(4) -0.013(4) 0.000(3) -0.004(3) C33 0.044(5) 0.075(7) 0.040(5) -0.025(4) 0.008(4) 0.001(4) C34 0.047(5) 0.060(6) 0.065(6) -0.025(4) -0.002(4) 0.004(5) C35 0.059(5) 0.045(5) 0.048(5) -0.019(4) -0.009(4) -0.008(4) C36 0.044(4) 0.048(5) 0.033(4) -0.011(4) 0.002(3) -0.002(3) C41 0.035(4) 0.040(4) 0.017(3) -0.003(3) -0.001(3) 0.000(3) C42 0.047(4) 0.046(5) 0.030(4) -0.010(4) -0.010(3) 0.001(3) C43 0.090(7) 0.036(5) 0.044(5) -0.019(5) -0.016(5) -0.003(4) C44 0.075(6) 0.054(6) 0.031(4) 0.013(5) 0.003(4) -0.003(4) C45 0.056(5) 0.053(6) 0.038(5) 0.010(4) 0.013(4) 0.007(4) C46 0.040(4) 0.052(5) 0.035(4) -0.005(4) -0.002(3) 0.003(4) C51 0.030(4) 0.048(5) 0.029(4) -0.009(3) -0.005(3) -0.001(3) C52 0.044(4) 0.065(6) 0.040(4) -0.018(4) -0.010(4) 0.006(4) C53 0.051(5) 0.059(6) 0.056(5) -0.025(4) -0.007(4) 0.013(4) C54 0.046(5) 0.056(6) 0.077(6) -0.021(4) -0.015(5) -0.007(5) C55 0.055(5) 0.077(7) 0.054(5) -0.021(5) -0.012(4) -0.021(5) C56 0.046(5) 0.069(6) 0.042(5) -0.022(4) -0.001(4) -0.012(4) C61 0.035(4) 0.046(5) 0.027(3) -0.015(3) 0.001(3) -0.010(3) C62 0.036(4) 0.045(5) 0.031(4) -0.009(3) -0.004(3) -0.002(3) C63 0.037(4) 0.048(5) 0.042(4) -0.011(3) 0.005(3) -0.005(4) C64 0.051(5) 0.057(5) 0.030(4) -0.020(4) 0.011(3) -0.009(4) C65 0.064(5) 0.059(6) 0.027(4) -0.012(4) 0.000(4) -0.006(4) C66 0.038(4) 0.052(5) 0.032(4) -0.007(3) -0.004(3) 0.003(3) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Pt C2 . 2.104(7) Y Pt C4 . 2.138(7) Y Pt P1 . 2.2953(18) Y Pt P2 . 2.3161(18) Y P1 C31 . 1.822(7) ? P1 C11 . 1.826(7) ? P1 C21 . 1.840(7) ? P2 C61 . 1.824(7) ? P2 C41 . 1.830(7) ? P2 C51 . 1.836(7) ? N1 C1 . 1.136(10) Y C1 C2 . 1.413(10) Y N2 C3 . 1.150(10) Y C3 C4 . 1.433(10) Y C11 C12 . 1.381(11) ? C11 C16 . 1.422(10) ? C12 C13 . 1.396(11) ? C13 C14 . 1.379(14) ? C14 C15 . 1.351(15) ? C15 C16 . 1.394(11) ? C21 C26 . 1.391(9) ? C21 C22 . 1.407(9) ? C22 C23 . 1.374(10) ? C23 C24 . 1.392(11) ? C24 C25 . 1.380(11) ? C25 C26 . 1.386(10) ? C31 C36 . 1.395(10) ? C31 C32 . 1.405(9) ? C32 C33 . 1.407(10) ? C33 C34 . 1.349(12) ? C34 C35 . 1.401(11) ? C35 C36 . 1.382(10) ? C41 C42 . 1.390(10) ? C41 C46 . 1.397(10) ? C42 C43 . 1.403(11) ? C43 C44 . 1.389(12) ? C44 C45 . 1.354(13) ? C45 C46 . 1.365(11) ? C51 C56 . 1.396(10) ? C51 C52 . 1.407(10) ? C52 C53 . 1.396(10) ? C53 C54 . 1.364(12) ? C54 C55 . 1.376(12) ? C55 C56 . 1.395(11) ? C61 C66 . 1.395(10) ? C61 C62 . 1.410(9) ? C62 C63 . 1.395(9) ? C63 C64 . 1.375(11) ? C64 C65 . 1.367(11) ? C65 C66 . 1.397(10) ?