#------------------------------------------------------------------------------ #$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $ #$Revision: 14 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2200062.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_2200062 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first m33 _journal_page_last m34 _publ_section_title ; Supramolecular adduct of tetrachlorogallate with cucurbituril: (H~7~O~3~)~4~[GaCl~4~]~2~Cl~2~.C~36~H~36~N~24~O~12~.2H~2~O ; loop_ _publ_author_name 'Virovets, Alexander V.' 'Samsonenko, Denis G.' 'Sokolov, Maxim N.' 'Fedin, Vladimir P.' _chemical_formula_moiety '4H7 O3 1+, 2Ga Cl4 1-, 2Cl 1-, C36 H36 N24 O12, 2H2 O' _chemical_formula_sum 'C36 H68 Cl10 Ga2 N24 O26' _chemical_formula_structural '(H7 O3)4 (Ga Cl4)2 Cl2 . C36 H36 N24 O12 . 2(H2 O)' _chemical_formula_iupac '(H7 O3)4[Ga Cl4]2 Cl2, C36 H36 N24 O12, 2H2 O' _chemical_formula_weight 1747.08 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'C m c a' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y+1/2, z+1/2' '-x, y+1/2, -z+1/2' 'x, -y, -z' 'x+1/2, y+1/2, z' '-x+1/2, -y+1, z+1/2' '-x+1/2, y+1, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x, y-1/2, -z-1/2' 'x, -y-1/2, z-1/2' '-x, y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, y, -z-1/2' 'x+1/2, -y, z-1/2' '-x+1/2, y+1/2, z' _cell_length_a 16.5665(10) _cell_length_b 16.7800(9) _cell_length_c 25.0342(10) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 6959.2(6) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.668 _diffrn_ambient_temperature 293(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 Ga1 .5000 .02140(4) .65300(2) .0475(2) Uani d S 1 . . Ga Cl1 .5000 .02171(10) .56692(5) .0526(4) Uani d S 1 . . Cl Cl21 .3949(7) .0709(8) .6854(5) .082(3) Uani d P .50 . . Cl Cl22 .3927(8) .0917(8) .6798(5) .076(2) Uani d P .50 . . Cl Cl31 .5184(8) -.09959(17) .67997(11) .111(4) Uani d P .50 . . Cl Cl4 .2500 -.30977(10) .2500 .0600(4) Uani d S 1 . . Cl C111 .04674(18) .13451(18) .31787(12) .0311(6) Uani d . 1 . . C H111 .0685 .1574 .2849 .031 Uiso calc R 1 . . H C11 .0000 .0033(3) .32326(19) .0365(10) Uani d S 1 . . C O11 .0000 -.0692(2) .32348(18) .0513(10) Uani d S 1 . . O C12 .0000 .2112(3) .38920(18) .0325(9) Uani d S 1 . . C O12 .0000 .2573(2) .42714(14) .0460(9) Uani d S 1 . . O N11 .06654(17) .05100(16) .32279(11) .0350(6) Uani d . 1 . . N N12 .06673(16) .18287(16) .36401(11) .0338(6) Uani d . 1 . . N C11B .1472(2) .0199(2) .31581(13) .0371(7) Uani d . 1 . . C H11A .1754 .0528 .2899 .037 Uiso calc R 1 . . H H11B .1436 -.0335 .3012 .037 Uiso calc R 1 . . H C12B .14743(19) .20595(18) .37867(13) .0335(7) Uani d . 1 . . C H12A .1777 .2176 .3464 .034 Uiso calc R 1 . . H H12B .1448 .2545 .3996 .034 Uiso calc R 1 . . H C211 .23914(19) .08410(19) .38539(13) .0330(7) Uani d . 1 . . C H211 .2770 .1054 .3589 .033 Uiso calc R 1 . . H C212 .2839(2) .0484(2) .43422(13) .0338(7) Uani d . 1 . . C H212 .3425 .0545 .4310 .034 Uiso calc R 1 . . H C21 .2086(2) -.0508(2) .39219(13) .0378(7) Uani d . 1 . . C O21 .18160(18) -.11745(15) .38188(11) .0494(7) Uani d . 1 . . O C22 .20043(19) .15193(19) .46292(13) .0330(7) Uani d . 1 . . C O22 .16922(16) .20167(15) .49166(10) .0446(6) Uani d . 1 . . O N21 .19446(18) .01711(16) .36461(12) .0369(6) Uani d . 1 . . N N22 .26006(18) -.03444(17) .43309(11) .0374(6) Uani d . 1 . . N N23 .25235(17) .09319(16) .47875(11) .0351(6) Uani d . 1 . . N N24 .19022(17) .14648(16) .40885(11) .0348(6) Uani d . 1 . . N C21B .2905(2) -.09390(19) .46902(14) .0377(7) Uani d . 1 . . C H21A .3481 -.0858 .4735 .038 Uiso calc R 1 . . H H21B .2828 -.1460 .4530 .038 Uiso calc R 1 . . H O1W .0000 -.2116(3) .2591(2) .0662(12) Uani d SD 1 . . O H1W1 .0000 -.162(3) .238(2) .066 Uiso d SD 1 . . H H2W1 .043(2) -.213(3) .2857(15) .066 Uiso d D 1 . . H O2W .1231(2) -.2227(2) .31466(17) .0845(12) Uani d D 1 . . O H1W2 .146(3) -.175(2) .331(2) .084 Uiso d D 1 . . H H2W2 .170(3) -.249(3) .295(2) .084 Uiso d D 1 . . H O3W .0000 .3147(3) .5226(2) .095(2) Uani d SD 1 . . O H1W3 .0474(9) .299(3) .5448(15) .095 Uiso d D 1 . . H H2W3 .0000 .282(4) .4929(19) .095 Uiso d SD 1 . . H O4W .1229(3) .2866(2) .57685(17) .0840(12) Uani d D 1 . . O H1W4 .105(3) .264(3) .6122(13) .084 Uiso d D 1 . . H H2W4 .135(3) .239(2) .5544(17) .084 Uiso d D 1 . . H O5W .0000 -.1356(9) .4285(7) .116(5) Uani d SPD .50 . . O H1W5 -.0481(9) -.157(7) .410(4) .116 Uiso d PD .50 . . H O1C .0000 .041(3) .488(2) .18(2) Uani d SP .25 . . O O2C -.050(2) .0000 .5000 .163(18) Uani d SP .25 . . O 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 .0541(4) .0537(4) .0348(3) .000 .000 .0026(2) Cl1 .0438(7) .0791(10) .0349(6) .000 .000 .0050(6) Cl21 .055(2) .137(9) .055(2) .015(4) .020(2) -.012(4) Cl22 .062(2) .093(4) .072(4) .018(2) -.002(2) -.016(3) Cl31 .192(13) .0674(13) .0730(14) .022(3) .001(3) .0285(11) Cl4 .0621(9) .0668(9) .0512(7) .000 -.0169(7) .000 C111 .0331(16) .0306(15) .0295(14) .0006(12) .0008(12) .0021(12) C11 .044(3) .034(2) .031(2) .000 .000 -.0033(18) O11 .056(2) .0315(18) .067(3) .000 .000 -.0068(17) C12 .034(2) .031(2) .031(2) .000 .000 .0010(18) O12 .0473(19) .049(2) .0413(19) .000 .000 -.0190(16) N11 .0364(14) .0286(13) .0401(14) .0039(11) .0002(12) -.0032(11) N12 .0320(13) .0340(13) .0355(13) -.0005(11) -.0013(11) -.0058(11) C11B .0417(17) .0377(17) .0320(15) .0062(14) .0021(14) -.0063(13) C12B .0341(15) .0273(14) .0391(16) -.0023(13) -.0017(13) .0010(12) C211 .0283(15) .0360(16) .0346(15) -.0007(12) .0053(12) .0016(13) C212 .0279(14) .0358(16) .0378(16) -.0006(13) .0049(13) -.0001(13) C21 .0372(17) .0397(17) .0364(16) .0045(14) .0063(13) -.0035(14) O21 .0646(18) .0346(13) .0491(14) -.0057(12) -.0062(13) -.0042(11) C22 .0278(14) .0357(16) .0357(15) -.0045(12) .0003(12) -.0014(13) O22 .0479(14) .0453(13) .0405(13) .0083(11) -.0023(11) -.0107(11) N21 .0403(15) .0328(14) .0377(14) .0023(12) -.0027(12) -.0007(11) N22 .0416(15) .0335(13) .0371(14) .0016(12) .0013(12) .0003(11) N23 .0343(13) .0377(14) .0334(13) .0005(12) -.0025(11) -.0023(11) N24 .0344(14) .0343(13) .0357(14) .0052(11) .0001(11) -.0028(11) C21B .0369(17) .0350(16) .0411(17) .0083(14) .0075(14) .0004(14) O1W .084(3) .043(2) .072(3) .000 .000 -.003(2) O2W .081(3) .077(2) .095(3) -.004(2) -.006(2) -.039(2) O3W .171(7) .069(3) .045(3) .000 .000 -.005(2) O4W .090(3) .076(2) .086(3) -.024(2) .031(2) -.028(2) O5W .096(9) .095(9) .156(14) .000 .000 .065(10) O1C .14(4) .17(4) .24(6) .000 .000 .07(4) O2C .06(2) .18(4) .24(5) .000 .000 -.02(4) 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 Ga1 Cl1 . 2.1549(14) yes Ga1 Cl21 12_655 2.093(9) no Ga1 Cl21 . 2.093(9) yes Ga1 Cl22 12_655 2.236(11) no Ga1 Cl22 . 2.236(11) yes Ga1 Cl31 12_655 2.161(3) no Ga1 Cl31 . 2.161(3) yes Cl31 Cl31 12_655 .61(3) no C111 C111 12 1.549(6) no C111 H111 . .9800 no C111 N11 . 1.444(4) no C111 N12 . 1.450(4) no C11 O11 . 1.217(6) no C11 N11 . 1.362(4) no C11 N11 12 1.362(4) no C12 O12 . 1.226(6) no C12 N12 12 1.358(4) no C12 N12 . 1.358(4) no N11 C11B . 1.446(4) no N12 C12B . 1.439(4) no C11B H11A . .9700 no C11B H11B . .9700 no C11B N21 . 1.451(4) no C12B H12A . .9700 no C12B H12B . .9700 no C12B N24 . 1.439(4) no C211 H211 . .9800 no C211 C212 . 1.550(5) no C211 N21 . 1.443(4) no C211 N24 . 1.448(4) no C212 H212 . .9800 no C212 N22 . 1.445(4) no C212 N23 . 1.442(4) no C21 O21 . 1.232(4) no C21 N21 . 1.353(5) no C21 N22 . 1.360(5) no C22 O22 . 1.217(4) no C22 N23 . 1.367(4) no C22 N24 . 1.367(4) no N22 C21B . 1.435(4) no N23 C21B 4_556 1.452(4) no C21B N23 4_556 1.452(4) no C21B H21A . .9700 no C21B H21B . .9700 no O1W H1W1 . .99(3) no O1W H2W1 . .98(2) no O2W H1W2 . .96(3) no O2W H2W2 . 1.02(3) no O3W H1W3 . 1.00(2) no O3W H2W3 . .93(3) no O4W H1W4 . 1.01(3) no O4W H2W4 . 1.00(3) no O5W H1W5 . .99(3) no O1C O1C 9_556 1.48(9) no O1C O2C . 1.11(3) no O1C O2C 9_556 1.11(3) no O2C O1C 9_556 1.11(3) no O2C O2C 9_556 1.66(7) no