#------------------------------------------------------------------------------ #$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: svn://www.crystallography.net/cod/cif/2/2012591.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_2012591 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2002 _journal_volume 58 _journal_page_first m147 _journal_page_last m149 _publ_section_title ; Bis(8-quinolinolato-N,O)platinum(II) and its synthetic intermediate, 8-hydroxyquinolinium dichloro(8-quinolinolato-N,O)platinate(II) tetrahydrate ; loop_ _publ_author_name 'Kato, Masako' 'Ogawa, Yuki' 'Kozakai, Mikiko' 'Sugimoto, Yukihiro' _chemical_formula_moiety 'C9 H8 N O + . C9 H6 Cl2 N O Pt - , 4H2 O' _chemical_formula_sum 'C18 H22 Cl2 N2 O6 Pt' _chemical_formula_iupac '(C9 H8 N O) [Pt Cl2 (C9 H6 N O)] , 4H2 O' _chemical_formula_weight 628.38 _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 10.665(3) _cell_length_b 14.492(3) _cell_length_c 7.266(2) _cell_angle_alpha 100.46(2) _cell_angle_beta 104.13(2) _cell_angle_gamma 85.93(2) _cell_volume 1070.5(5) _cell_formula_units_Z 2 _cell_measurement_temperature 294.2 _exptl_crystal_density_diffrn 1.949 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 Pt1 .52666(3) .24946(2) .27521(4) .03860(10) Uani d . 1.00 . . Pt Cl1 .7165(2) .3297(2) .3921(4) .0629(6) Uani d . 1.00 . . Cl Cl2 .6358(2) .1146(2) .1755(4) .0577(6) Uani d . 1.00 . . Cl O1 .4252(6) .3650(4) .3587(9) .0470(10) Uani d . 1.00 . . O O2 .1050(7) .0600(5) -.4790(10) .065(2) Uani d . 1.00 . . O O3 .5152(8) .4663(5) .7440(10) .066(2) Uani d . 1.00 . . O O4 .7300(10) .3961(7) -.0190(10) .097(3) Uani d . 1.00 . . O O5 .7586(9) .2051(6) -.1050(10) .085(3) Uani d . 1.00 . . O O6 .8344(7) .1237(5) -.4150(10) .065(2) Uani d . 1.00 . . O N1 .3520(7) .1928(4) .1890(9) .0380(10) Uani d . 1.00 . . N N2 .0555(8) .2348(5) -.3140(10) .052(2) Uani d . 1.00 . . N C1 .3201(9) .1062(5) .1000(10) .048(2) Uani d . 1.00 . . C C2 .1900(10) .0770(6) .053(2) .057(2) Uani d . 1.00 . . C C3 .0957(10) .1375(7) .0980(10) .056(2) Uani d . 1.00 . . C C4 .1274(9) .2316(6) .1910(10) .047(2) Uani d . 1.00 . . C C5 .0351(9) .3016(8) .2420(10) .057(2) Uani d . 1.00 . . C C6 .0760(10) .3891(7) .3280(10) .059(2) Uani d . 1.00 . . C C7 .2062(10) .4138(7) .3690(10) .052(2) Uani d . 1.00 . . C C8 .2988(9) .3475(6) .3230(10) .043(2) Uani d . 1.00 . . C C9 .2570(8) .2563(5) .2340(10) .038(2) Uani d . 1.00 . . C C10 .0240(10) .3192(7) -.233(2) .058(2) Uani d . 1.00 . . C C11 .1190(10) .3866(7) -.154(2) .068(3) Uani d . 1.00 . . C C12 .2430(10) .3622(7) -.161(2) .057(2) Uani d . 1.00 . . C C13 .2797(10) .2726(6) -.2440(10) .048(2) Uani d . 1.00 . . C C14 .4060(10) .2429(9) -.254(2) .072(3) Uani d . 1.00 . . C C15 .4329(10) .1555(8) -.338(2) .058(2) Uani d . 1.00 . . C C16 .3330(10) .0909(8) -.413(2) .061(3) Uani d . 1.00 . . C C17 .2070(10) .1156(7) -.4080(10) .052(2) Uani d . 1.00 . . C C18 .1786(9) .2074(6) -.3250(10) .048(2) Uani d . 1.00 . . C H1 .3857 .0629 .0680 .0476 Uiso calc . 1.00 . . H H2 .1701 .0148 -.0117 .0565 Uiso calc . 1.00 . . H H3 .0091 .1178 .0694 .0559 Uiso calc . 1.00 . . H H4 -.0534 .2873 .2169 .0566 Uiso calc . 1.00 . . H H5 .0150 .4359 .3608 .0590 Uiso calc . 1.00 . . H H6 .2312 .4763 .4299 .0523 Uiso calc . 1.00 . . H H7 -.0062 .1944 -.3650 .0520 Uiso calc . 1.00 . . H H8 -.0634 .3361 -.2316 .0577 Uiso calc . 1.00 . . H H9 .0991 .4476 -.0955 .0678 Uiso calc . 1.00 . . H H10 .3081 .4064 -.1051 .0574 Uiso calc . 1.00 . . H H11 .4730 .2873 -.1994 .0722 Uiso calc . 1.00 . . H H12 .5187 .1376 -.3446 .0577 Uiso calc . 1.00 . . H H13 .3533 .0294 -.4685 .0610 Uiso calc . 1.00 . . H H14 .1201 -.0133 -.5487 .0646 Uiso calc . 1.00 . . 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 Pt1 .0403(2) .0338(2) .0402(2) .00050(10) .00930(10) .00310(10) Cl1 .0440(10) .0550(10) .081(2) -.0100(10) .0090(10) -.0050(10) Cl2 .0540(10) .0430(10) .0700(10) .0105(9) .0150(10) -.0010(10) O1 .050(4) .032(3) .057(4) -.003(2) .017(3) -.003(2) O2 .051(4) .049(4) .090(5) -.013(3) .018(4) -.006(3) O3 .080(5) .060(4) .056(4) -.017(4) .006(4) .011(3) O4 .110(8) .082(6) .089(7) -.021(6) -.004(6) .020(5) O5 .081(6) .081(6) .100(7) -.008(5) .039(5) .007(5) O6 .055(4) .057(4) .079(5) .000(3) .013(4) .006(4) N1 .041(4) .036(3) .036(3) -.002(3) .008(3) .002(3) N2 .054(4) .052(4) .049(4) -.012(4) .009(4) .008(3) C1 .055(5) .030(4) .059(5) .001(3) .021(4) .001(3) C2 .056(6) .037(4) .070(6) -.014(4) .011(5) -.006(4) C3 .051(5) .055(5) .059(6) -.023(4) .011(4) -.002(4) C4 .046(5) .053(5) .044(4) .000(4) .011(4) .012(4) C5 .044(5) .073(6) .052(5) .007(4) .014(4) .009(5) C6 .061(6) .060(6) .053(5) .022(5) .016(5) .009(4) C7 .055(5) .051(5) .045(5) .007(4) .007(4) .001(4) C8 .044(4) .046(4) .039(4) .000(3) .011(3) .006(3) C9 .039(4) .040(4) .035(4) -.002(3) .006(3) .006(3) C10 .062(6) .051(5) .063(6) .007(4) .018(5) .015(4) C11 .110(10) .044(5) .048(5) .005(5) .019(6) .003(4) C12 .067(7) .047(5) .056(6) -.011(5) .007(5) .011(4) C13 .060(5) .052(5) .032(4) -.012(4) .003(4) .011(3) C14 .069(7) .087(8) .063(7) -.031(7) .005(6) .023(6) C15 .043(5) .066(6) .066(6) -.006(4) .011(4) .017(5) C16 .064(6) .057(6) .066(6) .006(5) .022(5) .016(5) C17 .061(6) .049(5) .049(5) -.013(4) .014(4) .009(4) C18 .050(5) .052(5) .045(4) -.003(4) .014(4) .014(4) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Pt1 Cl1 . . 2.304(3) yes Pt1 Cl2 . . 2.297(2) yes Pt1 O1 . . 2.010(6) yes Pt1 N1 . . 1.999(7) yes O1 C8 . . 1.340(10) no O2 C17 . . 1.340(10) no O2 H14 . . 1.108 no N1 C1 . . 1.329(10) no N1 C9 . . 1.380(10) no N2 C10 . . 1.320(10) no N2 C18 . . 1.360(10) no N2 H7 . . .877 no C1 C2 . . 1.420(10) no C1 H1 . . .950 no C2 C3 . . 1.350(10) no C2 H2 . . .952 no C3 C4 . . 1.430(10) no C3 H3 . . .949 no C4 C5 . . 1.430(10) no C4 C9 . . 1.400(10) no C5 C6 . . 1.360(10) no C5 H4 . . .948 no C6 C7 . . 1.40(2) no C6 H5 . . .948 no C7 C8 . . 1.390(10) no C7 H6 . . .959 no C8 C9 . . 1.410(10) no C10 C11 . . 1.41(2) no C10 H8 . . .944 no C11 C12 . . 1.36(2) no C11 H9 . . .944 no C12 C13 . . 1.400(10) no C12 H10 . . .941 no C13 C14 . . 1.39(2) no C13 C18 . . 1.430(10) no C14 C15 . . 1.35(2) no C14 H11 . . .960 no C15 C16 . . 1.41(2) no C15 H12 . . .945 no C16 C17 . . 1.37(2) no C16 H13 . . .943 no C17 C18 . . 1.400(10) no _cod_database_code 2012591