#------------------------------------------------------------------------------ #$Date: 2010-01-30 14:59:17 +0100 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2012290.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_2012290 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 1268 _journal_page_last 1270 _publ_section_title ; trans-Diaqua(2,2'-biquinoline-N,N')(nitrato-O,O')nickel(II) nitrate hydrate ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _[local]_cod_cif_authors_sg_H-M 'P 21/n' loop_ _publ_author_name 'Freire, Eleonora' 'Baggio, Sergio' "Goeta, Andr\'es" 'Baggio, Ricardo' _chemical_formula_moiety 'C18 H16 N3 Ni O5 1+, N O3 1-, H2 O' _chemical_formula_sum 'C18 H18 N4 Ni O9' _chemical_formula_iupac '[Ni (N O3) (C18 H12 N2) (H2 O)2] N O3, H2 O' _chemical_formula_weight 493.07 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 8.4250(7) _cell_length_b 11.2156(7) _cell_length_c 20.8889(14) _cell_angle_alpha 90.00 _cell_angle_beta 94.499(3) _cell_angle_gamma 90.00 _cell_volume 1967.7(2) _cell_formula_units_Z 4 _cell_measurement_temperature 110(2) _exptl_crystal_density_diffrn 1.664 _diffrn_ambient_temperature 110(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 Ni1 .71854(2) .309418(15) .513594(8) .01182(6) Uani d . 1 . . Ni N1 .78483(14) .14554(10) .48170(6) .0131(2) Uani d . 1 . . N N2 .59938(14) .20499(10) .57545(6) .0136(2) Uani d . 1 . . N C1 .87359(16) .12076(12) .43050(7) .0141(3) Uani d . 1 . . C C2 .93987(18) .21489(13) .39622(7) .0180(3) Uani d . 1 . . C H2 .921(2) .2909(16) .4072(8) .014(4) Uiso d . 1 . . H C3 1.02937(19) .19008(15) .34570(7) .0206(3) Uani d . 1 . . C H3 1.071(2) .2534(17) .3226(9) .019(4) Uiso d . 1 . . H C4 1.05637(19) .07106(15) .32684(7) .0211(3) Uani d . 1 . . C H4 1.119(2) .0568(16) .2905(9) .022(5) Uiso d . 1 . . H C5 .99398(18) -.02163(14) .35918(7) .0193(3) Uani d . 1 . . C H5 1.011(2) -.1006(17) .3471(9) .023(5) Uiso d . 1 . . H C6 .90128(17) .00082(13) .41195(7) .0160(3) Uani d . 1 . . C C7 .83592(18) -.09132(13) .44729(7) .0175(3) Uani d . 1 . . C H7 .849(2) -.1697(17) .4365(9) .019(4) Uiso d . 1 . . H C8 .74967(18) -.06516(13) .49823(7) .0167(3) Uani d . 1 . . C H8 .703(2) -.1252(18) .5218(9) .025(5) Uiso d . 1 . . H C9 .72639(16) .05536(12) .51467(7) .0143(3) Uani d . 1 . . C C10 .63047(16) .08912(12) .56877(7) .0143(3) Uani d . 1 . . C C11 .57405(18) .00126(13) .61027(7) .0182(3) Uani d . 1 . . C H11 .602(2) -.0795(18) .6070(9) .025(5) Uiso d . 1 . . H C12 .48001(18) .03479(14) .65764(7) .0197(3) Uani d . 1 . . C H12 .441(2) -.0247(18) .6859(9) .030(5) Uiso d . 1 . . H C13 .43677(17) .15530(14) .66366(7) .0174(3) Uani d . 1 . . C C14 .32808(19) .19479(15) .70784(7) .0217(3) Uani d . 1 . . C H14 .286(2) .1397(18) .7332(9) .025(5) Uiso d . 1 . . H C15 .2839(2) .31151(16) .70976(7) .0240(3) Uani d . 1 . . C H15 .207(2) .3352(17) .7368(10) .026(5) Uiso d . 1 . . H C16 .3513(2) .39562(15) .66944(8) .0231(3) Uani d . 1 . . C H16 .320(2) .4771(19) .6703(10) .033(5) Uiso d . 1 . . H C17 .45855(19) .36138(14) .62704(7) .0194(3) Uani d . 1 . . C H17 .498(2) .4172(17) .6011(9) .023(5) Uiso d . 1 . . H C18 .50117(16) .23994(13) .62171(6) .0147(3) Uani d . 1 . . C N1A .77664(14) .53075(11) .49505(6) .0149(2) Uani d . 1 . . N O1A .84085(13) .45064(9) .46278(5) .0180(2) Uani d . 1 . . O O2A .67325(12) .49408(9) .53239(5) .0166(2) Uani d . 1 . . O O3A .81033(13) .63638(9) .49116(5) .0206(2) Uani d . 1 . . O N1B .60734(16) .68543(11) .70420(6) .0193(3) Uani d . 1 . . N O1B .48877(15) .74625(11) .68238(5) .0272(3) Uani d . 1 . . O O2B .64857(16) .59727(10) .67307(6) .0298(3) Uani d . 1 . . O O3B .68221(15) .71398(11) .75577(6) .0299(3) Uani d . 1 . . O O1W .53077(13) .30913(10) .44540(5) .0181(2) Uani d . 1 . . O H1WA .464(3) .358(2) .4462(10) .033(6) Uiso d . 1 . . H H1WB .537(3) .2968(19) .4059(11) .035(6) Uiso d . 1 . . H O2W .91352(13) .32180(9) .57848(5) .0164(2) Uani d . 1 . . O H2WA .992(3) .3462(18) .5619(10) .028(5) Uiso d . 1 . . H H2WB .904(3) .361(2) .6119(12) .039(6) Uiso d . 1 . . H O3W .89978(16) .43233(12) .68918(6) .0256(3) Uani d . 1 . . O H3WA .829(3) .483(2) .6897(12) .051(7) Uiso d . 1 . . H H3WB .875(3) .377(2) .7130(13) .055(8) Uiso d . 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 Ni1 .01315(9) .00991(9) .01263(9) .00043(6) .00240(6) .00032(6) N1 .0123(5) .0129(5) .0139(5) .0009(4) -.0004(4) -.0004(4) N2 .0130(5) .0137(5) .0140(5) -.0009(4) .0007(4) .0007(4) C1 .0123(6) .0156(6) .0139(6) .0018(5) -.0013(5) -.0020(5) C2 .0195(7) .0162(7) .0185(7) .0006(5) .0032(6) -.0023(5) C3 .0197(7) .0249(8) .0175(7) -.0008(6) .0038(6) -.0002(6) C4 .0184(7) .0290(8) .0162(7) .0041(6) .0022(6) -.0046(6) C5 .0179(7) .0200(7) .0195(7) .0055(6) -.0009(5) -.0073(6) C6 .0139(6) .0172(7) .0164(6) .0026(5) -.0029(5) -.0033(5) C7 .0187(7) .0121(6) .0209(7) .0038(5) -.0045(5) -.0029(5) C8 .0172(7) .0132(6) .0188(7) -.0005(5) -.0034(5) .0023(5) C9 .0123(6) .0144(6) .0158(6) .0002(5) -.0021(5) .0016(5) C10 .0127(6) .0154(6) .0144(6) -.0009(5) -.0018(5) .0011(5) C11 .0188(7) .0146(7) .0208(7) -.0003(5) -.0004(6) .0047(5) C12 .0185(7) .0228(7) .0176(7) -.0039(6) .0003(5) .0073(6) C13 .0162(7) .0222(7) .0135(6) -.0036(5) -.0001(5) .0015(5) C14 .0204(7) .0299(8) .0153(7) -.0066(6) .0040(6) .0017(6) C15 .0200(7) .0349(9) .0181(7) -.0020(7) .0073(6) -.0045(6) C16 .0247(8) .0234(8) .0219(7) .0017(6) .0054(6) -.0042(6) C17 .0219(7) .0195(7) .0175(7) -.0017(6) .0062(6) -.0005(6) C18 .0127(6) .0188(7) .0124(6) -.0016(5) -.0001(5) -.0004(5) N1A .0146(6) .0131(5) .0171(6) .0007(4) .0010(4) .0014(4) O1A .0214(5) .0150(5) .0183(5) .0033(4) .0063(4) -.0008(4) O2A .0163(5) .0141(5) .0201(5) -.0004(4) .0067(4) .0009(4) O3A .0216(6) .0113(5) .0293(6) -.0007(4) .0044(4) .0026(4) N1B .0236(7) .0174(6) .0174(6) -.0020(5) .0041(5) .0017(5) O1B .0316(6) .0287(6) .0214(6) .0117(5) .0019(5) -.0018(5) O2B .0371(7) .0218(6) .0293(6) .0105(5) -.0053(5) -.0077(5) O3B .0359(7) .0331(7) .0198(6) -.0024(5) -.0032(5) -.0044(5) O1W .0188(5) .0185(5) .0168(5) .0057(4) -.0001(4) -.0017(4) O2W .0153(5) .0171(5) .0169(5) -.0011(4) .0025(4) -.0013(4) O3W .0319(7) .0256(6) .0195(6) .0075(5) .0024(5) -.0005(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 Ni1 O1W . 2.0441(11) Y Ni1 N1 . 2.0476(12) Y Ni1 O2W . 2.0507(11) Y Ni1 N2 . 2.0622(12) Y Ni1 O2A . 2.1477(10) Y Ni1 O1A . 2.2065(10) Y N1 C9 . 1.3390(18) ? N1 C1 . 1.3805(18) ? N2 C10 . 1.3352(18) ? N2 C18 . 1.3775(18) ? C1 C2 . 1.415(2) ? C1 C6 . 1.4242(19) ? C2 C3 . 1.373(2) ? C2 H2 . .899(18) ? C3 C4 . 1.415(2) ? C3 H3 . .941(19) ? C4 C5 . 1.367(2) ? C4 H4 . .973(19) ? C5 C6 . 1.423(2) ? C5 H5 . .935(19) ? C6 C7 . 1.407(2) ? C7 C8 . 1.367(2) ? C7 H7 . .917(19) ? C8 C9 . 1.412(2) ? C8 H8 . .94(2) ? C9 C10 . 1.489(2) ? C10 C11 . 1.4188(19) ? C11 C12 . 1.368(2) ? C11 H11 . .94(2) ? C12 C13 . 1.408(2) ? C12 H12 . .97(2) ? C13 C14 . 1.421(2) ? C13 C18 . 1.428(2) ? C14 C15 . 1.362(2) ? C14 H14 . .90(2) ? C15 C16 . 1.413(2) ? C15 H15 . .93(2) ? C16 C17 . 1.369(2) ? C16 H16 . .95(2) ? C17 C18 . 1.415(2) ? C17 H17 . .909(19) ? N1A O3A . 1.2225(16) Y N1A O1A . 1.2694(15) Y N1A O2A . 1.2818(15) Y N1B O3B . 1.2467(17) Y N1B O2B . 1.2477(17) Y N1B O1B . 1.2648(17) Y O1W H1WA . .79(2) ? O1W H1WB . .84(2) ? O2W H2WA . .82(2) ? O2W H2WB . .83(2) ? O3W H3WA . .82(3) ? O3W H3WB . .83(3) ? _cod_database_code 2012290