#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/00/74/2007442.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_2007442 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1998 _journal_volume 54 _journal_page_first 931 _journal_page_last 933 _publ_section_title ; A Phenoxo-Bridged Digallium(III) Complex with a Ligand Derived from 2,6-Bis{[N,N'-bis(carboxymethyl)amino]methyl}-4-methylphenol ; loop_ _publ_author_name 'Jarjayes, Olivier' "Du Moulinet D'Hardemare, Amaury" "Durif, Andr\'e" "Averbuch-Pouchot, Marie-Th\'er\`ese" _chemical_formula_moiety 'C17 H24 Ga2 N2 O13,5.5(H2 O)' _chemical_formula_sum 'C17 H35 Ga2 N2 O18.5' _[local]_cod_chemical_formula_sum_orig 'C17 H35 Ga2 N2 O18.5 ' _chemical_formula_iupac '[Ga2 (O1 H1) (C17 H17 N2 O9) (H2 O1)3], 5.5H2 O1' _chemical_formula_weight 702.902 _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 10.108(2) _cell_length_b 10.925(2) _cell_length_c 13.061(6) _cell_angle_alpha 100.05(2) _cell_angle_beta 107.65(3) _cell_angle_gamma 90.24(2) _cell_volume 1350.8(7) _cell_formula_units_Z 2 _cell_measurement_temperature 293 _exptl_crystal_density_diffrn 1.728 _diffrn_ambient_temperature 293 _refine_ls_R_factor_obs .035 _refine_ls_wR_factor_obs .053 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_calc_attached_atom _atom_site_refinement_flags _atom_site_occupancy Ga1 .16297(2) .15597(2) .23047(2) .02346(5) Uani d ? . 1.000 Ga2 .17540(2) -.18907(2) .19761(2) .02302(5) Uani d ? . 1.000 O1 .18130(10) .32640(10) .18870(10) .0310(3) Uani d ? . 1.000 O2 .3424(2) .4700(2) .19700(10) .0400(4) Uani d ? . 1.000 O3 .05110(10) .21720(10) .32350(10) .0301(3) Uani d ? . 1.000 O4 .0533(2) .3487(2) .4731(2) .0594(6) Uani d ? . 1.000 O5 .31170(10) -.24480(10) .31860(10) .0285(3) Uani d ? . 1.000 O6 .3369(2) -.3659(2) .44330(10) .0428(4) Uani d ? . 1.000 O7 -.00310(10) -.16650(10) .08640(10) .0269(3) Uani d ? . 1.000 O8 -.2329(2) -.1993(2) .03950(10) .0392(4) Uani d ? . 1.000 O9 .1622(2) -.36660(10) .11570(10) .0343(4) Uani d ? . 1.000 O10 .2837(2) -.1301(2) .12210(10) .0398(4) Uani d ? . 1.000 O11 -.0140(2) .11700(10) .11110(10) .0343(4) Uani d ? . 1.000 O12 .2724(2) .09460(10) .13750(10) .0328(4) Uani d ? . 1.000 O13 .18070(10) -.00770(10) .28050(10) .0237(3) Uani d ? . 1.000 O14 -.0732(2) .4167(2) .09790(10) .0405(4) Uani d ? . 1.000 O15 -.2326(3) .3654(3) .3640(2) .0852(9) Uani d ? . 1.000 O16 -.7671(2) -.2425(2) -.1510(2) .0645(7) Uani d ? . 1.000 O17 -.5243(2) -.2573(3) .0201(2) .0839(9) Uani d ? . 1.000 O18 .3688(6) .4181(5) .7366(4) .178(2) Uani d ? . 1.000 O19 .4240(10) .4760(10) .9690(10) .200(5) Uani d ? . .500 N1 .3292(2) .24310(10) .36050(10) .0240(3) Uani d ? . 1.000 N2 .0360(2) -.24510(10) .27560(10) .0229(3) Uani d ? . 1.000 C1 .2161(2) -.0009(2) .3919(2) .0226(4) Uani d ? . 1.000 C2 .3322(2) .0724(2) .4618(2) .0239(4) Uani d ? . 1.000 C3 .3661(2) .0741(2) .5739(2) .0268(4) Uani d ? . 1.000 C4 .2904(2) .0024(2) .6173(2) .0273(4) Uani d ? . 1.000 C5 .1747(2) -.0702(2) .5457(2) .0266(4) Uani d ? . 1.000 C6 .1358(2) -.0705(2) .4336(2) .0238(4) Uani d ? . 1.000 C7 .4161(2) .1491(2) .4153(2) .0268(4) Uani d ? . 1.000 C8 .4075(2) .3197(2) .3124(2) .0300(5) Uani d ? . 1.000 C9 .3041(2) .3781(2) .2258(2) .0280(4) Uani d ? . 1.000 C10 .2679(2) .3242(2) .4363(2) .0290(5) Uani d ? . 1.000 C11 .1125(2) .2953(2) .4112(2) .0310(5) Uani d ? . 1.000 C12 .0074(2) -.1394(2) .3551(2) .0251(4) Uani d ? . 1.000 C13 .1073(2) -.3418(2) .3344(2) .0268(4) Uani d ? . 1.000 C14 .2641(2) -.3160(2) .3701(2) .0283(4) Uani d ? . 1.000 C15 -.0951(2) -.2876(2) .1884(2) .0267(4) Uani d ? . 1.000 C16 -.1144(2) -.2116(2) .0984(2) .0262(4) Uani d ? . 1.000 C17 .3334(3) .0022(3) .7384(2) .0419(6) Uani d ? . 1.000 H3 .4416 .1290 .6191 .039(8) Uiso c ? . 1.000 H5 .1252 -.1254 .5722 .038(7) Uiso c ? . 1.000 H14' .0213 .3923 .1215 .042(8) Uiso c ? . 1.000 H14'' -.1258 .3625 .1095 .070(10) Uiso c ? . 1.000 H15' -.2776 .3610 .4215 .070(10) Uiso c ? . 1.000 H15'' -.1369 .3688 .3906 .070(10) Uiso c ? . 1.000 H16' -.6747 -.2509 -.1248 .090(10) Uiso c ? . 1.000 H16'' -.7752 -.2725 -.2246 .080(10) Uiso c ? . 1.000 H17' -.4222 -.2197 .0249 .048(8) Uiso c ? . 1.000 H17'' -.5306 -.3591 .0201 .051(8) Uiso c ? . 1.000 H71 .4994 .1929 .4751 .040(8) Uiso c ? . 1.000 H72 .4424 .0887 .3565 .042(8) Uiso c ? . 1.000 H81 .4630 .2593 .2782 .050(9) Uiso c ? . 1.000 H82 .4688 .3881 .3703 .041(8) Uiso c ? . 1.000 H93 .2143 -.4159 .1315 .041(8) Uiso c ? . 1.000 H94 .1363 -.3857 .0557 .057(9) Uiso c ? . 1.000 H101 .2736 .4126 .4315 .042(8) Uiso c ? . 1.000 H102 .3073 .3228 .5090 .048(8) Uiso c ? . 1.000 H103 .3477 -.1689 .1003 .056(9) Uiso c ? . 1.000 H113 -.0882 .1474 .1272 .060(10) Uiso c ? . 1.000 H114 -.0075 .1409 .0496 .056(9) Uiso c ? . 1.000 H121 -.0553 -.0840 .3097 .041(8) Uiso c ? . 1.000 H122 -.0522 -.1701 .3933 .041(8) Uiso c ? . 1.000 H123 .2822 .0113 .1314 .060(10) Uiso c ? . 1.000 H124 .2453 .1191 .0722 .060(9) Uiso c ? . 1.000 H131 .0921 -.4139 .2925 .043(8) Uiso c ? . 1.000 H132 .0710 -.3418 .3991 .042(8) Uiso c ? . 1.000 H151 -.0821 -.3638 .1619 .041(8) Uiso c ? . 1.000 H152 -.1733 -.2780 .2215 .040(8) Uiso c ? . 1.000 H171 .4031 -.0557 .7549 .080(10) Uiso c ? . 1.000 H172 .2549 -.0223 .7573 .080(10) Uiso c ? . 1.000 H173 .3692 .0827 .7789 .080(10) Uiso c ? . 1.000 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 Ga1 .02379(9) .02213(9) .02400(10) .00195(7) .00617(7) .00531(7) Ga2 .02376(9) .02207(9) .02366(9) .00152(7) .00822(7) .00371(7) O1 .0274(7) .0294(7) .0363(7) .0028(5) .0065(6) .0123(6) O2 .0378(8) .0338(7) .0525(9) .0007(6) .0123(7) .0215(7) O3 .0243(6) .0319(7) .0340(7) .0022(5) .0103(5) .0034(6) O4 .0464(9) .0760(10) .0540(10) .0020(10) .0281(8) -.0160(10) O5 .0236(6) .0266(6) .0318(7) .0013(5) .0040(5) .0042(5) O6 .0373(8) .0417(8) .0414(9) -.0015(7) -.0052(7) .0180(7) O7 .0265(6) .0277(6) .0262(6) .0004(5) .0072(5) .0062(5) O8 .0271(7) .0580(10) .0338(8) .0036(7) .0067(6) .0170(7) O9 .0444(8) .0256(7) .0297(7) .0094(6) .0087(6) .0016(6) O10 .0482(8) .0301(7) .0563(9) .0063(6) .0371(6) .0098(7) O11 .0334(7) .0355(8) .0300(7) -.0011(6) .0025(6) .0091(6) O12 .0439(8) .0306(7) .0300(7) .0076(6) .0186(6) .0089(6) O13 .0288(6) .0213(6) .0198(6) -.0003(5) .0061(5) .0029(5) O14 .0423(9) .0347(8) .0384(9) .0046(7) .0046(7) .0049(7) O15 .0470(10) .146(3) .0600(10) .0080(10) .0150(10) .016(2) O16 .0450(10) .091(2) .0600(10) .0070(10) .0157(9) .0200(10) O17 .0490(10) .094(2) .105(2) -.0020(10) .0310(10) -.002(2) O18 .156(4) .200(4) .185(4) -.053(3) .032(3) .089(3) O19 .170(10) .170(10) .230(10) -.035(9) .022(9) .036(9) N1 .0220(7) .0218(7) .0283(7) .0013(6) .0070(6) .0066(6) N2 .0236(7) .0210(7) .0231(7) -.0002(6) .0070(6) .0021(6) C1 .0253(8) .0199(7) .0217(8) .0025(6) .0067(6) .0025(6) C2 .0242(8) .0207(8) .0269(8) .0017(6) .0073(7) .0058(6) C3 .0249(8) .0260(8) .0254(9) .0029(7) .0028(7) .0027(7) C4 .0296(9) .0311(9) .0216(8) .0067(7) .0087(7) .0040(7) C5 .0320(9) .0263(8) .0237(8) .0031(7) .0119(7) .0041(7) C6 .0256(8) .0224(8) .0234(8) .0018(7) .0094(6) .0008(6) C7 .0225(8) .0245(8) .0332(9) .0019(7) .0061(7) .0098(7) C8 .0244(8) .0288(9) .0390(10) -.0008(7) .0095(7) .0137(8) C9 .0296(9) .0246(8) .0330(9) .0043(7) .0122(7) .0091(7) C10 .0311(9) .0253(9) .0289(9) .0016(7) .0080(7) .0028(7) C11 .0319(9) .0310(10) .0330(10) .0019(8) .0149(7) .0059(8) C12 .0243(8) .0250(8) .0259(8) -.0007(7) .0105(7) .0000(7) C13 .0310(9) .0228(8) .0265(8) -.0006(7) .0077(7) .0064(7) C14 .0297(9) .0214(8) .0291(9) .0005(7) .0026(8) .0038(7) C15 .0235(8) .0250(8) .0281(9) -.0024(7) .0050(7) .0013(7) C16 .0284(9) .0272(9) .0220(8) .0018(7) .0078(7) .0015(7) C17 .0430(10) .0580(10) .0250(10) .0050(10) .0102(9) .0080(10) 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 Ga1 O1 . . 2.051(2) yes Ga1 O3 . . 1.939(2) yes Ga1 O11 . . 1.972(2) yes Ga1 O12 . . 1.920(2) yes Ga1 O13 . . 1.9990(10) yes Ga1 N1 . . 2.077(2) yes Ga2 O5 . . 1.9460(10) yes Ga2 O7 . . 1.9910(10) yes Ga2 O9 . . 2.029(2) yes Ga2 O10 . . 1.857(2) yes Ga2 O13 . . 2.0780(10) yes Ga2 N2 . . 2.116(2) yes O1 C9 . . 1.276(3) no O2 C9 . . 1.232(3) no O3 C11 . . 1.284(3) no O4 C11 . . 1.218(3) no O5 C14 . . 1.291(3) no O6 C14 . . 1.229(3) no O7 C16 . . 1.290(3) no O8 C16 . . 1.234(3) no O13 C1 . . 1.377(2) no O19 O19 . 2_667 1.53(2) no N1 C7 . . 1.491(3) no N1 C8 . . 1.483(3) no N1 C10 . . 1.490(3) no N2 C12 . . 1.503(3) no N2 C13 . . 1.476(3) no N2 C15 . . 1.471(2) no C1 C2 . . 1.393(3) no C1 C6 . . 1.394(3) no C2 C3 . . 1.395(3) no C2 C7 . . 1.507(3) no C3 C4 . . 1.391(3) no C4 C5 . . 1.393(3) no C4 C17 . . 1.508(3) no C5 C6 . . 1.395(3) no C6 C12 . . 1.489(3) no C8 C9 . . 1.524(3) no C10 C11 . . 1.524(3) no C13 C14 . . 1.520(3) no C15 C16 . . 1.520(3) no C3 H3 . . .94 no C5 H5 . . .95 no C7 H71 . . 1.01 no C7 H72 . . 1.02 no C8 H81 . . 1.00 no C8 H82 . . 1.01 no C10 H101 . . .98 no C10 H102 . . .91 no C12 H121 . . 1.01 no C12 H122 . . .98 no C13 H131 . . .86 no C13 H132 . . 1.02 no C15 H151 . . .87 no C15 H152 . . 1.01 no C17 H171 . . .95 no C17 H172 . . .95 no C17 H173 . . .95 no _cod_database_code 2007442