#------------------------------------------------------------------------------ #$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: svn://www.crystallography.net/cod/cif/2/2009048.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_2009048 _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) ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yab' _symmetry_space_group_name_H-M 'P 1 21/a 1' _[local]_cod_cif_authors_sg_H-M 'P 21/a' loop_ _publ_author_name 'Yuge, Hidetaka' 'Miyamoto, Takeshi Ken' _chemical_formula_moiety 'C14 H22 N2 O4 Pt, 3(H2 O)' _chemical_formula_sum 'C14 H28 N2 O7 Pt' _chemical_formula_iupac '[Pt (C2 H8 N2) (C6 H7 O2)2] , 3H2 O' _chemical_formula_weight 531.47 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x-1/2, -y-1/2, z' _cell_length_a 9.1520(10) _cell_length_b 20.8860(10) _cell_length_c 9.5550(10) _cell_angle_alpha 90.00 _cell_angle_beta 97.570(10) _cell_angle_gamma 90.00 _cell_volume 1810.4(4) _cell_formula_units_Z 4 _cell_measurement_temperature 296(2) _exptl_crystal_density_diffrn 1.950 _exptl_crystal_density_meas 1.96 _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 .305420(14) .361554(6) .376154(13) .02240(5) Uani d . 1 . . Pt O11 .3477(3) .51473(13) .5257(3) .0364(6) Uani d . 1 . . O O13 -.0682(3) .39119(17) .4212(4) .0471(8) Uani d . 1 . . O O21 .1444(3) .33444(13) .2200(3) .0295(6) Uani d . 1 . . O O23 .3969(4) .36853(17) -.1730(3) .0503(9) Uani d . 1 . . O O1 .4163(6) .5117(2) -.1722(5) .0830(14) Uani d D 1 . . O H23 .429(8) .4764(19) -.137(7) .100 Uiso d D 1 . . H H24 .388(8) .510(4) -.256(3) .100 Uiso d D 1 . . H O2 .3312(5) .6069(2) .0070(5) .0669(11) Uani d D 1 . . O H25 .405(5) .618(3) .057(6) .080 Uiso d D 1 . . H H26 .355(7) .578(2) -.043(6) .080 Uiso d D 1 . . H O3 .2632(4) .67973(16) -.2332(4) .0464(8) Uani d D 1 . . O H27 .288(5) .659(2) -.161(4) .056 Uiso d D 1 . . H H28 .206(5) .656(2) -.280(5) .056 Uiso d D 1 . . H N1 .4434(4) .28767(16) .3327(3) .0315(7) Uani d . 1 . . N H1 .3903 .2542 .2946 .038 Uiso calc R 1 . . H H2 .5042 .3007 .2717 .038 Uiso calc R 1 . . H N2 .4653(3) .37780(14) .5399(3) .0260(6) Uani d . 1 . . N H7 .5014 .4176 .5330 .031 Uiso calc R 1 . . H H8 .4266 .3751 .6216 .031 Uiso calc R 1 . . H C1 .5291(5) .26926(19) .4698(4) .0347(9) Uani d . 1 . . C H3 .6098 .2411 .4543 .042 Uiso calc R 1 . . H H4 .4663 .2471 .5282 .042 Uiso calc R 1 . . H C2 .5875(4) .33007(19) .5406(4) .0337(8) Uani d . 1 . . C H5 .6297 .3210 .6371 .040 Uiso calc R 1 . . H H6 .6645 .3476 .4912 .040 Uiso calc R 1 . . H C11 .2511(4) .49355(18) .4343(4) .0292(8) Uani d . 1 . . C C12 .1728(4) .43338(18) .4536(4) .0276(7) Uani d . 1 . . C H9 .1694 .4263 .5545 .033 Uiso calc R 1 . . H C13 .0232(4) .42662(19) .3764(4) .0330(8) Uani d . 1 . . C C14 -.0164(5) .4643(2) .2422(5) .0452(11) Uani d . 1 . . C H10 -.0862 .4975 .2592 .054 Uiso calc R 1 . . H H11 -.0653 .4360 .1703 .054 Uiso calc R 1 . . H C15 .1141(5) .4953(2) .1860(4) .0444(11) Uani d . 1 . . C H12 .1715 .4626 .1462 .053 Uiso calc R 1 . . H H13 .0785 .5250 .1110 .053 Uiso calc R 1 . . H C16 .2115(5) .5307(2) .3000(4) .0421(10) Uani d . 1 . . C H14 .3017 .5428 .2637 .050 Uiso calc R 1 . . H H15 .1620 .5699 .3217 .050 Uiso calc R 1 . . H C21 .1598(4) .33055(18) .0879(4) .0272(7) Uani d . 1 B . C C22 .2786(4) .35285(19) .0281(4) .0311(8) Uani d . 1 . . C H16 .3553 .3724 .0863 .037 Uiso calc R 1 . . H C23 .2898(5) .3476(2) -.1168(4) .0351(9) Uani d . 1 B . C C24 .1674(6) .3137(3) -.2090(5) .0565(14) Uani d . 1 . . C H17 .1530 .3347 -.3002 .068 Uiso calc R 1 A 1 H H18 .1990 .2702 -.2240 .068 Uiso calc R 1 A 1 H C25 .0253(10) .3112(7) -.1543(8) .051(3) Uani d P .65(2) B 1 C H19 -.0344 .2781 -.2052 .061 Uiso calc PR .65(2) B 1 H H20 -.0248 .3517 -.1747 .061 Uiso calc PR .65(2) B 1 H C251 .076(2) .2724(10) -.1395(13) .039(4) Uani d P .35(2) B 2 C H191 .1269 .2320 -.1202 .047 Uiso calc PR .35(2) B 2 H H201 -.0132 .2638 -.2034 .047 Uiso calc PR .35(2) B 2 H C26 .0326(5) .2983(2) -.0012(5) .0439(11) Uani d . 1 . . C H21 .0401 .2525 .0141 .053 Uiso calc R 1 B 1 H H22 -.0587 .3126 .0301 .053 Uiso calc R 1 B 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 .02541(7) .02625(7) .01610(7) -.00168(6) .00481(4) -.00122(5) O11 .0378(15) .0352(15) .0344(15) -.0023(12) -.0023(12) -.0029(12) O13 .0329(16) .059(2) .052(2) -.0087(15) .0140(14) -.0045(17) O21 .0300(13) .0386(14) .0201(12) -.0038(12) .0041(10) -.0044(11) O23 .0515(19) .080(3) .0210(14) -.0202(17) .0123(13) -.0030(15) O1 .115(4) .081(3) .049(2) .016(3) -.007(3) .003(2) O2 .063(3) .079(3) .057(3) -.006(2) -.002(2) .006(2) O3 .048(2) .0420(19) .050(2) -.0080(15) .0062(16) .0054(15) N1 .0352(17) .0326(16) .0272(16) -.0023(14) .0057(13) -.0063(13) N2 .0293(15) .0283(15) .0200(14) -.0024(12) .0017(12) -.0016(12) C1 .041(2) .0308(19) .032(2) .0067(17) .0048(17) .0015(16) C2 .034(2) .035(2) .031(2) .0041(17) .0000(16) -.0018(17) C11 .0286(18) .0310(18) .0285(18) .0047(15) .0058(15) -.0029(15) C12 .0288(18) .0314(18) .0239(17) -.0014(14) .0074(14) -.0024(14) C13 .0297(18) .036(2) .035(2) .0035(16) .0108(16) -.0056(17) C14 .040(2) .045(2) .046(3) .003(2) -.010(2) .000(2) C15 .061(3) .045(2) .025(2) -.003(2) -.003(2) .0014(18) C16 .052(3) .038(2) .035(2) -.007(2) .001(2) .0041(19) C21 .0315(18) .0306(18) .0190(16) -.0010(15) .0018(14) -.0037(14) C22 .037(2) .039(2) .0171(16) -.0104(17) .0025(14) -.0028(15) C23 .044(2) .040(2) .0207(17) -.0046(18) .0050(16) -.0024(16) C24 .065(3) .083(4) .022(2) -.026(3) .007(2) -.013(2) C25 .049(5) .069(8) .031(4) -.015(5) -.009(3) -.003(4) C251 .049(9) .048(9) .020(6) -.010(7) .007(5) -.004(6) C26 .039(2) .061(3) .031(2) -.013(2) .0017(18) -.011(2) 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 . 2.070(3) yes Pt N2 . 2.025(3) yes Pt C12 . 2.123(4) yes Pt O21 . 2.034(3) yes N1 C1 . 1.486(5) no N2 C2 . 1.498(5) no C1 C2 . 1.504(5) no O11 C11 . 1.240(4) yes O13 C13 . 1.235(5) yes C11 C12 . 1.470(5) yes C11 C16 . 1.503(5) no C12 C13 . 1.474(5) yes C13 C14 . 1.508(6) no C14 C15 . 1.518(7) no C15 C16 . 1.507(6) no O21 C21 . 1.290(4) yes O23 C23 . 1.256(5) yes C21 C22 . 1.374(5) yes C21 C26 . 1.508(5) no C22 C23 . 1.407(5) yes C23 C24 . 1.507(6) no C24 C25 . 1.465(10) no C24 C251 . 1.425(14) no C25 C26 . 1.480(9) no C251 C26 . 1.528(14) no O1 H23 . .81(3) no O1 H24 . .81(3) no O2 H25 . .81(3) no O2 H26 . .81(3) no O3 H27 . .82(3) no O3 H28 . .81(3) no N1 H1 . .90 no N1 H2 . .90 no C1 H3 . .97 no C1 H4 . .97 no C2 H5 . .97 no C2 H6 . .97 no N2 H7 . .90 no N2 H8 . .90 no C12 H9 . .98 no C14 H10 . .97 no C14 H11 . .97 no C15 H12 . .97 no C15 H13 . .97 no C16 H14 . .97 no C16 H15 . .97 no C22 H16 . .93 no C24 H17 . .97 no C24 H18 . .97 no C25 H19 . .97 no C25 H20 . .97 no C251 H191 . .97 no C251 H201 . .97 no C26 H21 . .97 no C26 H22 . .97 no