#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2009061.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_2009061 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1999 _journal_volume 55 _publ_section_title ; Hexakis(tetraethylammonium) tri-\m~4~-iodo-di-\m~3~-iodo-hexakis[iodosilver(I)] iodide, (Et~4~N)~6~[Ag~6~I~11~]I ; loop_ _publ_author_name 'Zhao, Yingjun' 'Su, Weiping' 'Cao, Rong' 'Hong, Maochun' _chemical_name_common 'C48 H120 Ag6 I12 N6' _chemical_formula_moiety 'C48 H120 Ag6 I12 N6' _chemical_formula_sum 'C48 H120 Ag6 I12 N6' _chemical_formula_structural 'C48 H120 Ag6 I12 N6' _chemical_formula_analytical 'C48 H120 Ag6 I12 N6' _chemical_formula_iupac '(C~8~H~20~N)~6~[Ag~6~I~11~]I' _chemical_formula_weight 2951.52 _symmetry_cell_setting Hexagonal _symmetry_space_group_name_H-M 'P 63/m' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' '-x, -y, z+1/2' 'y, -x+y, z+1/2' 'x-y, x, z+1/2' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' 'x, y, -z-1/2' '-y, x-y, -z-1/2' '-x+y, -x, -z-1/2' _cell_length_a 19.750(3) _cell_length_b 19.750(3) _cell_length_c 12.240(2) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 120.00 _cell_volume 4136.7(12) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 2.371 _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_thermal_displace_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_group _atom_site_type_symbol I1 .82073(3) .44244(3) .2500 .0434(2) Uani d S 1 . I I2 .73928(3) .59431(3) .47324(4) .0531(2) Uani d . 1 . I I3 .6667 .3333 .54171(6) .0486(2) Uani d S 1 . I I4 .0000 .0000 .5000 .0494(2) Uani d S 1 . I Ag1 .70153(4) .45404(4) .38074(5) .0695(2) Uani d . 1 . Ag N1 .5297(4) .6232(4) .2500 .0367(15) Uani d S 1 . N N2 .9520(4) .7673(4) .2500 .0379(15) Uani d S 1 . N C1 .5839(6) .7106(6) .2500 .064(3) Uani d S 1 . C H1A .5725 .7322 .1861 .077 Uiso calc PR .50 . H H1B .5725 .7322 .3139 .077 Uiso calc PR .50 . H C2 .6700(7) .7372(9) .2500 .118(6) Uani d S 1 . C H2A .6997 .7933 .2500 .178 Uiso calc SR 1 . H H2B .6826 .7176 .1860 .178 Uiso calc PR .50 . H H2C .6826 .7176 .3140 .178 Uiso calc PR .50 . H C3 .4475(5) .6110(6) .2500 .057(2) Uani d S 1 . C H3A .4417 .6367 .3139 .069 Uiso calc PR .50 . H H3B .4417 .6367 .1861 .069 Uiso calc PR .50 . H C4 .3836(8) .5290(7) .2500 .091(4) Uani d S 1 . C H4A .3342 .5273 .2500 .136 Uiso calc SR 1 . H H4B .3875 .5031 .3140 .136 Uiso calc PR .50 . H H4C .3875 .5031 .1860 .136 Uiso calc PR .50 . H C5 .5429(5) .5856(4) .3476(5) .061(2) Uani d . 1 . C H5A .5962 .5955 .3453 .074 Uiso calc R 1 . H H5B .5084 .5295 .3426 .074 Uiso calc R 1 . H C6 .5297(6) .6133(5) .4571(6) .080(3) Uani d . 1 . C H6A .5394 .5864 .5150 .119 Uiso calc R 1 . H H6B .4767 .6025 .4614 .119 Uiso calc R 1 . H H6C .5647 .6686 .4642 .119 Uiso calc R 1 . H C7 1.0019(3) .8090(3) .3496(5) .0429(13) Uani d . 1 . C H7A 1.0500 .8070 .3451 .051 Uiso calc R 1 . H H7B 1.0160 .8635 .3465 .051 Uiso calc R 1 . H C8 .9646(4) .7766(4) .4574(6) .058(2) Uani d . 1 . C H8A 1.0002 .8063 .5149 .087 Uiso calc R 1 . H H8B .9518 .7230 .4626 .087 Uiso calc R 1 . H H8C .9178 .7796 .4640 .087 Uiso calc R 1 . H C9 .9274(5) .6808(4) .2500 .043(2) Uani d S 1 . C H9A .8954 .6563 .1860 .051 Uiso calc PR .50 . H H9B .8954 .6563 .3140 .051 Uiso calc PR .50 . H C10 .9963(6) .6654(6) .2500 .056(2) Uani d S 1 . C H10A .9767 .6101 .2500 .083 Uiso calc SR 1 . H H10B 1.0276 .6883 .3140 .083 Uiso calc PR .50 . H H10C 1.0276 .6883 .1860 .083 Uiso calc PR .50 . H C11 .8766(5) .7689(5) .2500 .044(2) Uani d S 1 . C H11A .8465 .7410 .3139 .053 Uiso calc PR .50 . H H11B .8465 .7410 .1861 .053 Uiso calc PR .50 . H C12 .8866(6) .8518(6) .2500 .056(2) Uani d S 1 . C H12A .8361 .8477 .2500 .084 Uiso calc SR 1 . H H12B .9150 .8795 .1860 .084 Uiso calc PR .50 . H H12C .9150 .8795 .3140 .084 Uiso calc PR .50 . 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 I1 .0423(3) .0421(3) .0439(3) .0196(3) .000 .000 I2 .0587(3) .0450(2) .0550(3) .0256(2) .0055(2) -.0017(2) I3 .0484(3) .0484(3) .0492(4) .02418(13) .000 .000 I4 .0521(4) .0521(4) .0442(5) .0260(2) .000 .000 Ag1 .0784(4) .0600(4) .0692(4) .0340(3) -.0052(3) -.0116(3) N1 .040(4) .045(4) .031(3) .026(3) .000 .000 N2 .037(3) .036(4) .035(3) .014(3) .000 .000 C1 .059(6) .046(6) .062(6) .007(5) .000 .000 C2 .051(7) .121(13) .117(12) -.006(8) .000 .000 C3 .046(5) .067(6) .061(6) .030(5) .000 .000 C4 .079(9) .076(9) .087(9) .016(7) .000 .000 C5 .085(5) .073(5) .044(3) .053(4) -.008(4) .001(3) C6 .112(7) .094(6) .038(4) .055(6) -.001(4) .002(4) C7 .040(3) .040(3) .042(3) .016(3) -.011(3) -.010(3) C8 .059(4) .067(5) .046(4) .030(4) -.012(3) -.008(3) C9 .044(5) .027(4) .049(5) .012(4) .000 .000 C10 .055(6) .048(5) .071(6) .031(5) .000 .000 C11 .036(4) .053(5) .034(4) .015(4) .000 .000 C12 .056(6) .053(6) .063(6) .031(5) .000 .000 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 I1 Ag1 12_666 2.9377(9) yes I1 Ag1 3_665 2.9377(9) ? I1 Ag1 10_556 2.9487(9) ? I1 Ag1 . 2.9487(9) yes I2 Ag1 . 2.7290(8) yes I3 Ag1 3_665 2.8979(9) ? I3 Ag1 2_655 2.8979(9) ? I3 Ag1 . 2.8979(9) yes Ag1 I1 2_655 2.9377(9) ? Ag1 Ag1 10_556 3.2005(14) yes N1 C5 . 1.498(7) ? N1 C5 10_556 1.498(7) ? N1 C1 . 1.508(11) ? N1 C3 . 1.517(11) ? N2 C11 . 1.504(11) ? N2 C7 . 1.525(6) ? N2 C7 10_556 1.525(6) ? N2 C9 . 1.526(10) ? C1 C2 . 1.51(2) ? C3 C4 . 1.474(15) ? C5 C6 . 1.519(10) ? C7 C8 . 1.491(9) ? C9 C10 . 1.535(12) ? C11 C12 . 1.548(13) ? _cod_database_code 2009061