#------------------------------------------------------------------------------ #$Date: 2009-11-16 03:43:51 +0200 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2011784.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_2011784 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 237 _journal_page_last 239 _publ_section_title ; [Ethylene-1,2-bis(diphenylphosphine)-P,P']dinitratoplatinum(II) and cis-[bis(diphenylphosphinomethyl)diphenylphosphine oxide-O,P]platinum(II) dinitrate dihydrate ; _space_group_IT_number 9 _symmetry_space_group_name_Hall 'C -2yc' _symmetry_space_group_name_H-M 'C 1 c 1' _[local]_cod_cif_authors_sg_H-M 'C c' loop_ _publ_author_name 'Arendse, Malcolm J.' 'Anderson, Gordon K.' 'Rath, Nigam P.' _chemical_formula_moiety 'C26 H24 N2 O6 P2 Pt' _chemical_formula_sum 'C26 H24 N2 O6 P2 Pt' _chemical_formula_iupac '[Pt (C26 H24 P2) (N O3)2]' _chemical_formula_weight 717.50 _symmetry_cell_setting Monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y, z+1/2' 'x+1/2, y+1/2, z' 'x+1/2, -y+1/2, z+1/2' _cell_length_a 10.49710(10) _cell_length_b 15.5281(2) _cell_length_c 16.3930(2) _cell_angle_alpha 90 _cell_angle_beta 101.510(10) _cell_angle_gamma 90 _cell_volume 2618.36(5) _cell_formula_units_Z 4 _cell_measurement_temperature 223(2) _exptl_crystal_density_diffrn 1.820 _diffrn_ambient_temperature 223(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 1.23803(3) .338727(17) .24406(3) .02642(8) Uani d . 1 . . Pt P1 1.17177(19) .26002(13) .13088(13) .0260(5) Uani d . 1 . . P P2 1.0888(2) .26857(14) .29683(13) .0289(5) Uani d . 1 . . P O1 1.3891(5) .3923(4) .1920(4) .0350(14) Uani d . 1 . . O O2 1.2750(6) .5094(4) .1732(4) .0608(19) Uani d . 1 . . O O3 1.4606(7) .5010(4) .1362(4) .0606(19) Uani d . 1 . . O O4 1.3048(6) .4217(4) .3455(3) .0388(15) Uani d . 1 . . O O5 1.4715(7) .4505(6) .4393(6) .100(3) Uani d . 1 . . O O6 1.4514(6) .3259(4) .3872(4) .0572(19) Uani d . 1 . . O N1 1.3731(7) .4690(5) .1669(5) .0397(18) Uani d . 1 . . N N2 1.4114(7) .3973(5) .3916(5) .044(2) Uani d . 1 . . N C1 1.1387(7) .3217(5) .0355(5) .0252(18) Uani d . 1 . . C C2 1.0122(9) .3410(6) -.0063(5) .041(2) Uani d . 1 . . C H2 .9401 .3195 .0131 .050 Uiso calc R 1 . . H C3 .9952(10) .3923(6) -.0768(6) .052(3) Uani d . 1 . . C H3 .9106 .4052 -.1055 .062 Uiso calc R 1 . . H C4 1.0986(11) .4242(6) -.1052(6) .055(3) Uani d . 1 . . C H4 1.0848 .4599 -.1525 .066 Uiso calc R 1 . . H C5 1.2242(10) .4047(7) -.0651(6) .052(3) Uani d . 1 . . C H5 1.2953 .4270 -.0852 .062 Uiso calc R 1 . . H C6 1.2451(10) .3521(6) .0047(6) .041(2) Uani d . 1 . . C H6 1.3301 .3370 .0311 .050 Uiso calc R 1 . . H C7 1.2911(8) .1796(5) .1164(5) .0294(19) Uani d . 1 . . C C8 1.2660(10) .1273(6) .0475(6) .044(2) Uani d . 1 . . C H8 1.1875 .1322 .0085 .053 Uiso calc R 1 . . H C9 1.3594(10) .0665(6) .0365(6) .048(3) Uani d . 1 . . C H9 1.3428 .0297 -.0099 .058 Uiso calc R 1 . . H C10 1.4743(9) .0600(6) .0924(6) .045(2) Uani d . 1 . . C H10 1.5366 .0194 .0835 .054 Uiso calc R 1 . . H C11 1.4997(8) .1116(6) .1608(6) .042(2) Uani d . 1 . . C H11 1.5790 .1062 .1990 .050 Uiso calc R 1 . . H C12 1.4083(7) .1727(5) .1745(5) .032(2) Uani d . 1 . . C H12 1.4251 .2084 .2217 .038 Uiso calc R 1 . . H C13 1.0264(7) .2011(5) .1419(5) .032(2) Uani d . 1 . . C H13A .9496 .2380 .1267 .038 Uiso calc R 1 . . H H13B 1.0149 .1506 .1053 .038 Uiso calc R 1 . . H C14 1.0438(8) .1733(5) .2325(5) .032(2) Uani d . 1 . . C H14A 1.1120 .1295 .2453 .039 Uiso calc R 1 . . H H14B .9626 .1489 .2432 .039 Uiso calc R 1 . . H C15 .9387(7) .3288(5) .2905(5) .0278(18) Uani d . 1 . . C C16 .8412(8) .2940(7) .3272(6) .050(3) Uani d . 1 . . C H16 .8539 .2413 .3559 .060 Uiso calc R 1 . . H C17 .7232(8) .3394(8) .3202(6) .060(3) Uani d . 1 . . C H17 .6558 .3163 .3435 .072 Uiso calc R 1 . . H C18 .7060(9) .4173(7) .2796(7) .046(3) Uani d . 1 . . C H18 .6270 .4470 .2754 .055 Uiso calc R 1 . . H C19 .8027(10) .4518(7) .2451(7) .051(3) Uani d . 1 . . C H19 .7910 .5061 .2194 .061 Uiso calc R 1 . . H C20 .9185(8) .4071(6) .2480(6) .038(2) Uani d . 1 . . C H20 .9828 .4295 .2214 .046 Uiso calc R 1 . . H C21 1.1299(7) .2361(6) .4051(5) .033(2) Uani d . 1 . . C C22 1.1667(8) .2999(7) .4650(5) .042(2) Uani d . 1 . . C H22 1.1775 .3570 .4487 .050 Uiso calc R 1 . . H C23 1.1873(8) .2787(8) .5492(6) .049(3) Uani d . 1 . . C H23 1.2153 .3211 .5897 .059 Uiso calc R 1 . . H C24 1.1672(10) .1976(9) .5724(6) .064(3) Uani d . 1 . . C H24 1.1783 .1846 .6293 .076 Uiso calc R 1 . . H C25 1.1305(10) .1324(8) .5144(7) .061(3) Uani d . 1 . . C H25 1.1178 .0759 .5318 .073 Uiso calc R 1 . . H C26 1.1131(10) .1520(7) .4316(6) .047(2) Uani d . 1 . . C H26 1.0895 .1082 .3918 .056 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 .02442(13) .02645(14) .02842(14) -.0001(3) .00537(9) -.0015(3) P1 .0262(12) .0254(12) .0263(12) .0008(9) .0050(9) .0008(10) P2 .0270(12) .0301(13) .0305(13) .0013(9) .0077(10) .0044(10) O1 .027(3) .035(4) .046(4) -.006(3) .015(3) .005(3) O2 .055(4) .041(4) .084(5) .015(4) .010(4) .018(4) O3 .068(5) .043(5) .074(5) -.009(4) .023(4) .012(4) O4 .039(4) .035(4) .038(4) .008(3) -.004(3) -.007(3) O5 .069(5) .103(7) .109(7) .007(5) -.030(5) -.064(6) O6 .041(4) .056(5) .072(5) .013(3) .007(3) .009(4) N1 .039(5) .031(5) .047(5) .000(4) .004(4) .003(4) N2 .040(5) .045(6) .045(5) .007(4) .004(4) -.014(4) C1 .025(4) .017(5) .030(4) .002(3) -.002(3) -.004(3) C2 .049(5) .040(5) .036(5) .003(5) .009(4) -.009(5) C3 .062(7) .048(7) .038(6) .023(5) -.008(5) .003(5) C4 .093(9) .041(7) .034(6) .010(6) .019(6) .012(5) C5 .058(7) .061(7) .037(6) -.001(5) .011(5) .015(5) C6 .044(6) .045(7) .034(5) .000(5) .007(4) .005(5) C7 .040(5) .016(5) .033(5) .005(3) .008(4) -.003(4) C8 .047(6) .044(6) .040(6) .010(5) .004(5) -.011(5) C9 .068(7) .035(6) .043(6) .001(5) .013(5) -.014(5) C10 .045(6) .039(6) .053(6) .012(5) .017(5) .002(5) C11 .032(5) .052(6) .040(6) .006(4) .006(4) .011(5) C12 .034(5) .033(5) .030(5) -.002(4) .008(4) .009(4) C13 .027(4) .030(5) .038(5) -.001(4) .005(4) .000(4) C14 .037(5) .025(5) .038(5) .000(4) .017(4) .003(4) C15 .021(4) .033(5) .029(4) .001(4) .004(3) .001(4) C16 .038(6) .074(7) .043(6) .007(5) .016(4) .016(5) C17 .026(5) .108(10) .049(6) -.007(6) .016(4) -.013(7) C18 .032(6) .057(8) .049(7) .002(5) .004(5) -.014(6) C19 .059(7) .029(6) .059(8) .002(5) -.001(6) -.002(5) C20 .025(5) .041(6) .048(6) .007(4) .004(4) .002(5) C21 .027(5) .045(6) .031(5) .014(4) .014(4) .007(5) C22 .032(5) .062(7) .032(6) .012(5) .009(4) .003(5) C23 .038(6) .075(8) .033(6) .017(5) .004(4) .007(6) C24 .050(7) .113(11) .027(6) .027(7) .006(5) .023(7) C25 .053(7) .078(9) .054(7) .012(6) .015(6) .037(7) C26 .056(6) .049(7) .035(5) .017(5) .009(5) .009(5) 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 O4 . 2.111(5) yes Pt O1 . 2.115(5) yes Pt P1 . 2.215(2) yes Pt P2 . 2.220(2) yes P1 C1 . 1.808(8) ? P1 C13 . 1.818(8) ? P1 C7 . 1.818(8) ? P2 C21 . 1.812(8) ? P2 C15 . 1.818(7) ? P2 C14 . 1.824(8) ? O1 N1 . 1.261(8) yes O2 N1 . 1.227(8) yes O3 N1 . 1.236(8) yes O4 N2 . 1.277(9) yes O5 N2 . 1.222(9) yes O6 N2 . 1.194(9) yes C1 C6 . 1.395(12) ? C1 C2 . 1.400(11) ? C2 C3 . 1.386(12) ? C3 C4 . 1.357(13) ? C4 C5 . 1.384(13) ? C5 C6 . 1.388(12) ? C7 C8 . 1.373(11) ? C7 C12 . 1.402(11) ? C8 C9 . 1.397(12) ? C9 C10 . 1.366(13) ? C10 C11 . 1.361(12) ? C11 C12 . 1.398(12) ? C13 C14 . 1.523(10) ? C15 C16 . 1.395(11) ? C15 C20 . 1.397(11) ? C16 C17 . 1.410(13) ? C17 C18 . 1.375(14) ? C18 C19 . 1.366(12) ? C19 C20 . 1.393(12) ? C21 C22 . 1.394(13) ? C21 C26 . 1.399(12) ? C22 C23 . 1.392(12) ? C23 C24 . 1.345(14) ? C24 C25 . 1.388(15) ? C25 C26 . 1.369(13) ?