#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2004885.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_2004885 _journal_name_full 'Acta Crystallographica' _journal_year 1996 _journal_volume 'C52' _journal_page_first 1288 _journal_page_last 1293 _publ_section_title ; Hydrogen Bonding versus van der Waals Repulsion in 1,3,5-Trideoxy- 1,3,5-tris(trimethylammonio)-cis-inositol Triiodide Sesquihydrate, C~15~H~36~N~3~O~3~^3+^.3I^-^.1.5H~2~O ; _chemical_formula_iupac 'C15 H36 N3 O3 3+ , 3I - , 1.5H2 O' _chemical_formula_sum 'C15 H39 I3 N3 O4.50' _chemical_formula_weight 714.19 _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' _symmetry_space_group_name_H-M 'P 21/n' _cell_length_a 9.690(3) _cell_length_b 21.620(4) _cell_length_c 12.835(3) _cell_angle_alpha 90.00 _cell_angle_beta 106.26(3) _cell_angle_gamma 90.00 _cell_volume 2581.4(11) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.838 _cell_measurement_temperature 295(2) loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv I1 1 .13370(4) .08326(2) .26648(3) .05453(9) I2 .80 .08036(5) .34024(2) -.00450(4) .04415(12) I3 .80 -0.12720(6) .58628(3) .51522(5) .0580(2) I2A .10 .0521(4) .3394(2) -.0269(3) .0409(9) I2B .10 .1015(6) .3382(3) .0121(5) .0573(14) I3A .10 .1417(7) .4233(3) .4970(5) .069(2) I3B .10 .1036(6) .4034(3) .4905(5) .0587(13) C1 1 -0.2081(4) .4298(2) .2257(3) .0333(8) C2 1 -0.1540(4) .3668(2) .1942(3) .0364(9) C3 1 -0.1743(5) .3209(2) .2817(4) .0378(9) C4 1 -0.3305(4) .3146(2) .2878(3) .0344(9) C5 1 -0.3698(4) .3807(2) .3181(3) .0327(8) C6 1 -0.3659(4) .4280(2) .2285(3) .0333(8) O2 1 -0.2289(4) .3469(2) .0883(3) .0499(8) O4 1 -0.4259(4) .2949(2) .1893(3) .0462(8) O6 1 -0.4636(4) .4170(2) .1258(3) .0456(8) N1 1 -0.1740(4) .4855(2) .1601(3) .0354(7) C11 1 -0.2449(8) .4830(3) .0397(4) .077(2) H111 1 -0.207(5) .4487(16) .0089(8) .115 H112 1 -0.226(5) .5207(11) .0068(8) .115 H113 1 -0.3468(10) .478(3) .0267(4) .115 C12 1 -.0154(6) .4897(3) .1760(6) .068(2) H121 1 .0057(8) .5259(13) .140(4) .102 H122 1 .0169(11) .4536(11) .146(4) .102 H123 1 .0330(7) .492(2) .2522(6) .102 C13 1 -0.2169(7) .5432(2) .2045(5) .075(2) H131 1 -0.179(5) .5432(12) .2821(7) .112 H132 1 -0.3198(7) .5458(13) .185(4) .112 H133 1 -0.179(5) .5781(3) .175(4) .112 N3 1 -0.1016(4) .2571(2) .2783(4) .0452(9) C31 1 .0494(5) .2655(2) .2724(5) .0535(12) H311 1 .1014(13) .2911(16) .3316(19) .080 H312 1 .0481(5) .2851(17) .2049(15) .080 H313 1 .0955(15) .2259(3) .277(3) .080 C32 1 -.0890(7) .2243(3) .3851(6) .079(2) H321 1 -.049(6) .2521(9) .4442(6) .118 H322 1 -.028(5) .1888(16) .391(2) .118 H323 1 -0.1826(11) .211(2) .388(2) .118 C33 1 -0.1785(8) .2155(3) .1865(7) .085(2) H331 1 -0.127(4) .1771(11) .191(3) .128 H332 1 -0.183(6) .2352(12) .1186(7) .128 H333 1 -0.274(2) .208(2) .191(3) .128 N5 1 -0.5072(4) .3848(2) .3543(3) .0369(8) C51 1 -0.5010(6) .4434(2) .4187(4) .0480(11) H511 1 -0.501(4) .4784(2) .3728(9) .072 H512 1 -0.415(2) .4436(9) .4783(19) .072 H513 1 -0.584(2) .4456(9) .446(3) .072 C52 1 -0.5135(6) .3324(2) .4303(5) .0556(12) H521 1 -0.528(5) .2941(3) .3909(9) .083 H522 1 -0.592(3) .3391(11) .461(3) .083 H523 1 -0.4249(19) .3305(13) .487(2) .083 C53 1 -0.6445(5) .3853(3) .2629(5) .0553(14) H531 1 -0.649(2) .3487(11) .220(2) .083 H532 1 -0.646(2) .4212(11) .219(2) .083 H533 1 -0.7252(5) .386(2) .2924(5) .083 O1W .75 .3962(8) .2132(3) .2314(5) .106(2) O2W .75 .3243(6) .1173(4) .0778(5) .076(2) H1W 1 .4200 .1814 .1648 ? H1 1 -0.146(4) .4375(19) .298(3) .024(10) H2 1 -.053(5) .368(2) .203(4) .042(13) H3 1 -0.113(7) .341(3) .356(6) .08(2) H4 1 -0.334(5) .284(2) .356(4) .039(13) H5 1 -0.285(4) .3959(19) .387(3) .022(10) H6 1 -0.388(5) .461(2) .249(4) .036(12) H2O 1 -0.191(6) .351(3) .053(4) .043(15) H4O 1 -0.480(9) .273(4) .214(6) .10(3) H6O 1 -0.458(8) .382(4) .112(6) .08(2)