#------------------------------------------------------------------------------ #$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/90/2009049.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_2009049 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1999 _journal_volume 55 _journal_page_first 1617 _journal_page_last 1620 _publ_section_title ; Bis(cyclohexane-1,3-dionato)-C^2^,O^1^-(ethylenediamine-N,N')platinum(II) trihydrate and bis(cyclohexane-1,3-dionato)-C^2^,O^1^-(N,N'-dimethylethylenediamine-N,N') platinum(II) ; loop_ _publ_author_name 'Yuge, Hidetaka' 'Miyamoto, Takeshi Ken' _chemical_formula_moiety 'C16 H26 N2 O4 Pt' _chemical_formula_sum 'C16 H26 N2 O4 Pt' _chemical_formula_iupac '[Pt (C4 H12 N2) (C6 H7 O2)2]' _chemical_formula_weight 505.48 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' _cell_length_a 12.630(3) _cell_length_b 14.938(3) _cell_length_c 9.2760(10) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1750.0(5) _cell_formula_units_Z 4 _cell_measurement_temperature 296(2) _exptl_crystal_density_diffrn 1.919 _exptl_crystal_density_meas 1.91 _diffrn_ambient_temperature 296(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 .401606(15) .592074(12) .46419(2) .02448(5) Uani d . 1 . . Pt O11 .4125(5) .4036(4) .6941(7) .0764(18) Uani d . 1 . . O O13 .5526(5) .4295(5) .2481(6) .0758(19) Uani d . 1 . . O O21 .5186(3) .6420(3) .3324(4) .0323(9) Uani d . 1 . . O O23 .3237(4) .5870(4) -.0909(5) .0520(12) Uani d . 1 . . O N1 .3259(4) .7189(3) .4740(6) .0335(10) Uani d . 1 . . N N2 .2805(4) .5523(3) .5909(5) .0330(10) Uani d . 1 . . N H5 .2567 .4985 .5616 .040 Uiso calc R 1 . . H H6 .3027 .5471 .6828 .040 Uiso calc R 1 . . H C1 .2448(6) .7102(4) .5908(7) .0445(16) Uani d . 1 . . C H1 .1911 .7561 .5796 .053 Uiso calc R 1 . . H H2 .2781 .7180 .6842 .053 Uiso calc R 1 . . H C2 .1947(5) .6190(4) .5820(7) .0434(15) Uani d . 1 . . C H3 .1451 .6107 .6608 .052 Uiso calc R 1 . . H H4 .1566 .6125 .4918 .052 Uiso calc R 1 . . H C3 .4003(6) .7912(4) .5121(7) .0469(15) Uani d . 1 . . C H7 .4346 .7770 .6015 .056 Uiso calc R 1 . . H H8 .3622 .8465 .5219 .056 Uiso calc R 1 . . H H9 .4525 .7972 .4375 .056 Uiso calc R 1 . . H C4 .2747(6) .7432(4) .3356(7) .0471(17) Uani d . 1 . . C H10 .2257 .6971 .3083 .056 Uiso calc R 1 . . H H11 .3278 .7495 .2622 .056 Uiso calc R 1 . . H H12 .2375 .7988 .3467 .056 Uiso calc R 1 . . H C11 .4796(6) .4394(4) .6187(8) .0438(15) Uani d . 1 . . C C12 .4613(4) .4603(4) .4640(8) .0354(12) Uani d . 1 . . C H120 .4073 .4197 .4256 .042 Uiso calc R 1 . . H C13 .5559(6) .4560(5) .3724(8) .0440(15) Uani d . 1 . . C C14 .6610(6) .4849(6) .4359(9) .060(2) Uani d . 1 . . C H141 .7092 .4344 .4343 .072 Uiso calc R 1 . . H H142 .6911 .5314 .3755 .072 Uiso calc R 1 . . H C15 .6531(7) .5194(6) .5878(10) .070(3) Uani d . 1 . . C H151 .7237 .5236 .6283 .084 Uiso calc R 1 . . H H152 .6231 .5791 .5860 .084 Uiso calc R 1 . . H C16 .5876(7) .4621(6) .6815(8) .063(2) Uani d . 1 . . C H161 .5776 .4921 .7732 .076 Uiso calc R 1 . . H H162 .6255 .4068 .7000 .076 Uiso calc R 1 . . H C21 .5060(5) .6439(4) .1944(6) .0291(11) Uani d . 1 . . C C22 .4211(5) .6066(4) .1236(6) .0378(14) Uani d . 1 . . C H220 .3738 .5719 .1763 .045 Uiso calc R 1 . . H C23 .4020(5) .6187(4) -.0277(6) .0364(11) Uani d . 1 . . C C24 .4795(6) .6757(5) -.1102(7) .0514(18) Uani d . 1 . . C H241 .4543 .7370 -.1116 .062 Uiso calc R 1 . . H H242 .4828 .6547 -.2091 .062 Uiso calc R 1 . . H C25 .5891(6) .6735(6) -.0461(7) .061(2) Uani d . 1 . . C H251 .6333 .7166 -.0960 .074 Uiso calc R 1 . . H H252 .6195 .6146 -.0611 .074 Uiso calc R 1 . . H C26 .5897(6) .6946(5) .1143(7) .0448(15) Uani d . 1 . . C H261 .6586 .6797 .1540 .054 Uiso calc R 1 . . H H262 .5785 .7583 .1278 .054 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 .02634(8) .02657(8) .02052(7) -.00181(8) .00075(8) -.00026(8) O11 .076(4) .066(3) .088(4) .011(4) .023(3) .042(3) O13 .084(4) .091(5) .052(3) .032(4) -.001(3) -.028(3) O21 .031(2) .042(2) .0239(17) -.0113(18) -.0002(16) .0000(17) O23 .048(3) .075(3) .032(2) -.018(3) -.0087(19) .004(3) N1 .040(2) .030(2) .030(2) .0053(19) -.002(2) -.002(2) N2 .034(2) .039(3) .026(2) -.004(2) .0055(19) .0037(19) C1 .052(4) .042(4) .039(3) .022(3) .011(3) .001(3) C2 .033(3) .054(4) .043(3) .007(3) .013(3) .001(3) C3 .067(4) .033(3) .041(3) -.004(3) -.007(4) .002(2) C4 .066(5) .038(3) .038(3) .013(3) -.012(3) -.001(3) C11 .053(4) .032(3) .046(4) .001(3) .006(3) .005(3) C12 .033(3) .025(2) .048(3) .001(2) .001(3) -.008(3) C13 .047(4) .041(3) .044(4) .013(3) -.003(3) -.008(3) C14 .038(4) .084(6) .057(5) .006(4) .004(3) .008(4) C15 .058(5) .071(6) .080(6) -.013(4) -.032(5) .016(5) C16 .076(6) .064(5) .049(4) .000(5) -.030(4) .015(4) C21 .031(3) .033(3) .024(2) -.002(2) .004(2) -.001(2) C22 .043(3) .047(4) .023(2) -.016(3) .002(2) .003(2) C23 .039(3) .044(3) .027(2) .002(3) .004(3) -.001(2) C24 .054(4) .068(5) .033(3) -.018(4) .001(3) .012(3) C25 .045(4) .110(6) .029(3) -.019(4) .011(3) .003(4) C26 .045(4) .055(4) .034(3) -.018(3) .002(3) .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 N1 . 2.124(5) yes Pt N2 . 2.019(5) yes Pt C12 . 2.108(5) yes Pt O21 . 2.058(4) yes N1 C1 . 1.496(8) no N2 C2 . 1.475(8) no N1 C3 . 1.475(8) no N1 C4 . 1.482(8) no C1 C2 . 1.505(9) no O11 C11 . 1.222(8) yes O13 C13 . 1.220(8) yes C11 C12 . 1.487(10) yes C11 C16 . 1.521(11) no C12 C13 . 1.467(9) yes C13 C14 . 1.515(10) no C14 C15 . 1.503(13) no C15 C16 . 1.474(12) no O21 C21 . 1.290(6) yes O23 C23 . 1.243(7) yes C21 C22 . 1.375(8) yes C21 C26 . 1.498(8) no C22 C23 . 1.436(8) yes C23 C24 . 1.505(9) no C24 C25 . 1.507(10) no C25 C26 . 1.521(9) no N2 H5 . .9000 no N2 H6 . .9000 no C1 H1 . .9700 no C1 H2 . .9700 no C2 H3 . .9700 no C2 H4 . .9700 no C3 H7 . .9600 no C3 H8 . .9600 no C3 H9 . .9600 no C4 H10 . .9600 no C4 H11 . .9600 no C4 H12 . .9600 no C12 H120 . .9800 no C14 H141 . .9700 no C14 H142 . .9700 no C15 H151 . .9700 no C15 H152 . .9700 no C16 H161 . .9700 no C16 H162 . .9700 no C22 H220 . .9300 no C24 H241 . .9700 no C24 H242 . .9700 no C25 H251 . .9700 no C25 H252 . .9700 no C26 H261 . .9700 no C26 H262 . .9700 no _cod_database_code 2009049