data_2012091 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 804 _journal_page_last 806 _publ_section_title ; Dichloro(\d-methionine-N,S)platinum(II) complex at 130 K ; loop_ _publ_author_name 'Llorca, Jordi' 'Molins, Elies' 'Espinosa, Enrique' 'Mata, Ignasi' 'Miravitlles, Carles' 'Cervantes, Gemma' 'Caubet, Amparo' 'Moreno, Virtudes' _chemical_formula_moiety 'C5 H11 Cl2 N O2 Pt S' _chemical_formula_sum 'C5 H11 Cl2 N O2 Pt S' _chemical_formula_iupac '[PtCl2 (C5 H11 NO2 S)]' _chemical_formula_weight 415.2 _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M 'P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' _cell_length_a 7.2650(10) _cell_length_b 8.3610(10) _cell_length_c 8.8850(10) _cell_angle_alpha 74.950(10) _cell_angle_beta 86.040(10) _cell_angle_gamma 77.870(10) _cell_volume 509.49(11) _cell_formula_units_Z 2 _cell_measurement_temperature 130(2) _exptl_crystal_density_diffrn 2.706 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 Pt1A .80445(3) .89670(3) 1.03506(3) .01283(11) Uani d U 1 . . Pt Cl1A .9097(6) .6715(4) 1.2438(4) .0255(7) Uani d U 1 . . Cl Cl2A .7431(5) 1.0805(4) 1.1977(4) .0175(6) Uani d U 1 . . Cl S5A .8725(5) .7104(4) .8889(5) .0154(6) Uani d U 1 . . S O2A .5464(16) 1.4001(12) .6757(12) .027(2) Uani d U 1 . . O O1A .5757(13) 1.2986(9) .4646(8) .0281(16) Uani d U 1 . . O H1A .5342 1.3976 .4205 .030(6) Uiso calc R 1 . . H N2A .7143(14) 1.1095(12) .8625(12) .0145(16) Uani d U 1 . . N H21A .6159 1.1714 .9024 .030(6) Uiso calc R 1 . . H H22A .8070 1.1687 .8454 .030(6) Uiso calc R 1 . . H C1A .5896(15) 1.2844(12) .6130(12) .0189(18) Uani d U 1 . . C C2A .6561(13) 1.1044(10) .7071(9) .0153(13) Uani d U 1 . . C H2A .5467 1.0501 .7242 .030(6) Uiso calc R 1 . . H C3A .8080(12) .9970(10) .6292(9) .0172(13) Uani d U 1 . . C H31A .9303 1.0152 .6500 .030(6) Uiso calc R 1 . . H H32A .7904 1.0322 .5173 .030(6) Uiso calc R 1 . . H C4A .8043(17) .8081(12) .6871(12) .0220(19) Uani d U 1 . . C H41A .8878 .7483 .6208 .030(6) Uiso calc R 1 . . H H42A .6780 .7930 .6747 .030(6) Uiso calc R 1 . . H C6A .7032(19) .5755(14) .9425(18) .023(2) Uani d U 1 . . C H61A .7097 .5237 1.0524 .030(6) Uiso calc R 1 . . H H62A .7304 .4895 .8861 .030(6) Uiso calc R 1 . . H H63A .5790 .6415 .9176 .030(6) Uiso calc R 1 . . H Pt1B .19492(3) .10408(2) -.03850(2) .01254(11) Uani d U 1 . . Pt Cl1B .0777(5) .3136(4) -.2560(4) .0235(7) Uani d U 1 . . Cl Cl2B .2653(5) -.0959(4) -.1819(4) .0169(6) Uani d U 1 . . Cl S5B .1178(5) .3011(4) .1021(5) .0156(6) Uani d U 1 . . S O2B .4242(15) -.3851(11) .3316(12) .0237(17) Uani d U 1 . . O O1B .3341(15) -.2998(10) .5487(10) .0342(17) Uani d U 1 . . O H1B .4118 -.3829 .5912 .030(6) Uiso calc R 1 . . H N2B .3109(16) -.0910(13) .1415(13) .0206(19) Uani d U 1 . . N H21B .2973 -.1870 .1193 .030(6) Uiso calc R 1 . . H H22B .4353 -.0925 .1384 .030(6) Uiso calc R 1 . . H C1B .3476(15) -.2789(12) .3964(12) .0187(18) Uani d U 1 . . C C2B .2477(13) -.1027(9) .3045(9) .0143(12) Uani d U 1 . . C H2B .1119 -.0998 .3101 .030(6) Uiso calc R 1 . . H C3B .2827(13) .0447(10) .3631(10) .0182(14) Uani d U 1 . . C H31B .4051 .0685 .3256 .030(6) Uiso calc R 1 . . H H32B .2847 .0122 .4761 .030(6) Uiso calc R 1 . . H C4B .1322(13) .2051(12) .3094(12) .0164(16) Uani d U 1 . . C H41B .1545 .2886 .3604 .030(6) Uiso calc R 1 . . H H42B .0106 .1786 .3459 .030(6) Uiso calc R 1 . . H C6B .312(2) .4113(16) .0672(15) .021(2) Uani d U 1 . . C H61B .3169 .4692 -.0411 .030(6) Uiso calc R 1 . . H H62B .4280 .3314 .0948 .030(6) Uiso calc R 1 . . H H63B .2947 .4918 .1293 .030(6) 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 Pt1A .0139(2) .01216(19) .0111(2) -.00232(15) -.00158(18) -.00051(17) Cl1A .0362(16) .0181(12) .0184(13) -.0027(10) -.0080(11) .0019(9) Cl2A .0198(12) .0223(12) .0094(10) .0002(9) -.0018(9) -.0056(9) S5A .0161(13) .0121(12) .0179(13) -.0023(10) -.0012(11) -.0040(10) O2A .043(5) .018(3) .019(4) .000(3) -.010(3) -.005(3) O1A .046(4) .018(3) .015(3) .006(3) -.011(3) .000(2) N2A .017(3) .015(2) .011(2) -.0024(19) -.0013(19) -.0024(18) C1A .025(4) .014(3) .015(3) -.003(3) -.005(3) .001(3) C2A .018(3) .014(3) .013(3) -.004(2) -.003(3) -.001(2) C3A .018(3) .019(3) .012(3) -.003(3) .003(3) -.002(2) C4A .034(5) .019(3) .012(3) .001(3) -.004(3) -.005(3) C6A .021(5) .016(4) .034(6) -.007(4) -.005(4) -.004(4) Pt1B .0141(2) .01189(18) .0105(2) -.00191(15) -.00054(17) -.00116(16) Cl1B .0317(15) .0188(12) .0157(12) -.0033(10) -.0051(10) .0028(9) Cl2B .0186(12) .0190(11) .0133(11) -.0043(9) .0000(9) -.0041(9) S5B .0169(14) .0117(12) .0165(13) -.0007(10) .0001(11) -.0024(10) O2B .031(3) .018(3) .016(3) .003(2) -.002(3) .001(2) O1B .054(4) .022(3) .021(3) .002(3) -.005(3) -.003(2) N2B .026(4) .018(3) .014(3) .003(3) -.004(3) -.003(2) C1B .022(4) .018(3) .016(3) -.003(3) -.005(3) -.001(3) C2B .018(3) .013(3) .010(3) -.003(2) -.002(3) .001(2) C3B .023(3) .014(3) .019(3) -.005(3) -.003(3) -.004(2) C4B .016(4) .015(3) .016(3) -.003(3) .003(3) -.002(3) C6B .026(5) .018(4) .019(5) -.006(3) .002(4) -.004(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 Pt1A Cl1A . 2.312(3) Y Pt1A Cl2A . 2.329(3) Y Pt1A S5A . 2.234(4) Y Pt1A N2A . 2.044(10) Y S5A C6A . 1.799(13) N S5A C4A . 1.822(11) N C1A O1A . 1.302(12) Y C1A O2A . 1.214(13) Y N2A C2A . 1.485(13) N C1A C2A . 1.514(12) N C2A C3A . 1.518(12) N C3A C4A . 1.534(13) N Pt1B Cl1B . 2.317(3) Y Pt1B Cl2B . 2.310(3) Y Pt1B S5B . 2.274(4) Y Pt1B N2B . 2.045(10) Y S5B C4B . 1.809(11) N S5B C6B . 1.810(14) N O2B C1B . 1.202(14) Y O1B C1B . 1.318(13) Y N2B C2B . 1.473(13) N C1B C2B . 1.541(12) N C2B C3B . 1.529(11) N C3B C4B . 1.531(12) N