#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2007324.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_2007324 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1998 _journal_volume 54 _journal_page_first 792 _journal_page_last 795 _publ_section_title ; Hydrogen-Bonding Patterns in a Centrosymmetric Structure with Z' = 2: \a,\a',\a''-Trimethyl-1,3,5-benzenetrimethanol ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _[local]_cod_cif_authors_sg_H-M 'P 21/c' loop_ _publ_author_name 'Blackburn, Anthony C.' 'Gerkin, Roger E.' _chemical_name_common "\a,\a',\a''-trimethyl-1,3,5-benzenetrimethanol" _chemical_formula_moiety 'C12 H18 O3 ' _chemical_formula_sum 'C12 H18 O3' _chemical_formula_weight 210.27 _symmetry_cell_setting Monoclinic loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' ' -x,1/2+y,1/2-z' ' -x, -y, -z' ' +x,1/2-y,1/2+z' _cell_length_a 9.386(2) _cell_length_b 27.5000(10) _cell_length_c 10.316(2) _cell_angle_alpha 90 _cell_angle_beta 115.51(2) _cell_angle_gamma 90 _cell_volume 2403.2(9) _cell_formula_units_Z 8 _cell_measurement_temperature 296 _exptl_crystal_density_diffrn 1.162 _diffrn_ambient_temperature 296 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_calc_attached_atom _atom_site_occupancy O1A -.3723(2) .15813(6) .4856(2) .0532(7) Uij ? ? 1 O2A -.1637(2) .37664(7) .4649(2) .0521(6) Uij ? ? 1 O3A -.6352(2) .33058(8) .7331(2) .0580(7) Uij ? ? 1 C1A -.3429(3) .24540(8) .5279(3) .0385(8) Uij ? ? 1 C2A -.2969(3) .28892(9) .4902(3) .0425(8) Uij ? ? 1 C3A -.3604(3) .33291(8) .5056(3) .0415(8) Uij ? ? 1 C4A -.4732(3) .33262(8) .5599(3) .0448(8) Uij ? ? 1 C5A -.5212(3) .28940(9) .5982(3) .0400(8) Uij ? ? 1 C6A -.4547(3) .24622(8) .5825(3) .0411(8) Uij ? ? 1 C7A -.2678(3) .19816(9) .5144(3) .0472(9) Uij ? ? 1 C8A -.1227(3) .18690(10) .6506(3) .0670(10) Uij ? ? 1 C9A -.3186(3) .38039(10) .4563(3) .0600(10) Uij ? ? 1 C10A -.4369(4) .39550(10) .3172(4) .0690(10) Uij ? ? .817(6) C11A -.6510(3) .28858(10) .6479(3) .0529(9) Uij ? ? 1 C12A -.8082(4) .28460(10) .5251(4) .1030(10) Uij ? ? 1 C51A -.394(2) .4225(6) .455(2) .071(7) Uiso ? ? .183(6) O1B -.3287(2) .44026(7) 1.0440(2) .0509(7) Uij ? ? 1 O2B .0887(2) .36198(8) .7247(2) .0620(7) Uij ? ? 1 O3B .1048(2) .54808(7) .6864(2) .0558(7) Uij ? ? 1 C1B -.2245(3) .46578(8) .8728(2) .0363(7) Uij ? ? 1 C2B -.1475(3) .42215(8) .8792(3) .0386(8) Uij ? ? 1 C3B -.0325(3) .41881(8) .8288(2) .0388(8) Uij ? ? 1 C4B .0036(3) .45984(9) .7695(3) .0416(8) Uij ? ? 1 C5B -.0735(3) .50349(9) .7614(3) .0400(8) Uij ? ? 1 C6B -.1850(3) .50612(8) .8148(2) .0390(8) Uij ? ? 1 C7B -.3554(3) .46978(8) .9220(3) .0442(8) Uij ? ? 1 C8B -.5138(3) .45890(10) .8005(3) .0604(10) Uij ? ? 1 C9B .0523(3) .37107(10) .8422(3) .0533(9) Uij ? ? 1 C10B .2034(4) .36870(10) .9757(3) .0780(10) Uij ? ? 1 C11B -.0451(3) .54860(10) .6896(3) .0543(10) Uij ? ? 1 C12B -.1674(3) .55410(10) .5423(3) .0800(10) Uij ? ? 1 H2A -.2179 .2887 .4518 .0510 Uiso calc C2A 1 H2B -.1746 .3933 .9198 .0464 Uiso calc C2B 1 H4A -.5193 .3634 .5712 .0538 Uiso calc C4A 1 H4B .0843 .4578 .7333 .0499 Uiso calc C4B 1 H6A -.4871 .2156 .6105 .0493 Uiso calc C6A 1 H6B -.2373 .5372 .8117 .0468 Uiso calc C6B 1 H7A -.2367 .2012 .4354 .0566 Uiso calc C7A 1 H7B -.3579 .5037 .9503 .0531 Uiso calc C7B 1 H8A1 -.0717 .1576 .6365 .0801 Uiso calc C8A 1 H8A2 -.0490 .2143 .6746 .0801 Uiso calc C8A 1 H8A3 -.1533 .1815 .7291 .0801 Uiso calc C8A 1 H8B1 -.5969 .4645 .8324 .0725 Uiso calc C8B 1 H8B2 -.5167 .4250 .7708 .0725 Uiso calc C8B 1 H8B3 -.5310 .4803 .7191 .0725 Uiso calc C8B 1 H9A -.3125 .4047 .5282 .0709 Uiso calc C9A 1 H9B -.0165 .3449 .8461 .0639 Uiso calc C9B 1 H10A1 -.5399 .3825 .3024 .0830 Uiso calc C10A 1 H10A2 -.4418 .4311 .3127 .0830 Uiso calc C10A 1 H10A3 -.4089 .3831 .2420 .0830 Uiso calc C10A 1 H10B1 .1818 .3737 1.0596 .0932 Uiso calc C10B 1 H10B2 .2523 .3368 .9823 .0932 Uiso calc C10B 1 H10B3 .2752 .3941 .9728 .0932 Uiso calc C10B 1 H11A -.6353 .2599 .7090 .0634 Uiso calc C11A 1 H11B -.0494 .5771 .7448 .0652 Uiso calc C11B 1 H12A1 -.8062 .2588 .4603 .1234 Uiso calc C12A 1 H12A2 -.8872 .2768 .5603 .1234 Uiso calc C12A 1 H12A3 -.8354 .3156 .4732 .1234 Uiso calc C12A 1 H12B1 -.2716 .5541 .5426 .0965 Uiso calc C12B 1 H12B2 -.1517 .5849 .5023 .0965 Uiso calc C12B 1 H12B3 -.1605 .5270 .4834 .0965 Uiso calc C12B 1 H16A -.452(3) .1650(10) .406(3) .100(10) Uiso ? ? 1 H16B -.336(3) .4133(8) 1.023(3) .046(9) Uiso ? ? 1 H17A -.147(3) .4007(9) .425(3) .080(10) Uiso ? ? 1 H17B .012(3) .3668(9) .652(2) .051(9) Uiso ? ? 1 H18A -.713(3) .3359(9) .733(3) .052(9) Uiso ? ? 1 H18B .177(3) .5503(10) .777(3) .080(10) Uiso ? ? 1 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 O1A .0600(10) .0320(10) .0650(10) .0030(10) .0240(10) -.0020(10) O2A .0470(10) .0490(10) .0670(10) -.0055(10) .0310(10) .0130(10) O3A .0430(10) .0690(10) .0710(10) .0030(10) .0320(10) -.0200(10) C1A .041(2) .0320(10) .048(2) .0020(10) .0240(10) .0000(10) C2A .0390(10) .043(2) .056(2) .0040(10) .0300(10) .0040(10) C3A .040(2) .0310(10) .057(2) .0030(10) .0250(10) .0070(10) C4A .044(2) .0310(10) .065(2) .0050(10) .0300(10) -.0020(10) C5A .0370(10) .0390(10) .048(2) -.0030(10) .0220(10) -.0030(10) C6A .049(2) .0290(10) .051(2) -.0030(10) .0270(10) .0020(10) C7A .049(2) .037(2) .061(2) .0050(10) .029(2) -.0010(10) C8A .059(2) .053(2) .078(2) .013(2) .020(2) -.004(2) C9A .056(2) .043(2) .094(3) .005(2) .045(2) .014(2) C10A .054(2) .074(3) .080(3) .012(2) .030(2) .044(2) C11A .046(2) .057(2) .067(2) -.003(2) .035(2) -.015(2) C12A .059(2) .121(3) .138(3) -.014(2) .051(2) -.060(3) O1B .0680(10) .0430(10) .0540(10) -.0060(10) .0370(10) -.0010(10) O2B .0500(10) .080(2) .0570(10) .0220(10) .0240(10) -.0070(10) O3B .0490(10) .0640(10) .0580(10) -.0130(10) .0270(10) .0110(10) C1B .0360(10) .0350(10) .040(2) .0000(10) .0180(10) .0000(10) C2B .047(2) .0310(10) .047(2) -.0010(10) .0280(10) .0040(10) C3B .042(2) .0340(10) .044(2) .0050(10) .0220(10) .0030(10) C4B .0390(10) .047(2) .047(2) .0010(10) .0250(10) .0040(10) C5B .0360(10) .039(2) .047(2) -.0030(10) .0200(10) .0070(10) C6B .0370(10) .0300(10) .049(2) .0030(10) .0180(10) .0050(10) C7B .050(2) .035(2) .057(2) .0000(10) .033(2) .0020(10) C8B .050(2) .068(2) .069(2) .003(2) .031(2) .004(2) C9B .056(2) .051(2) .062(2) .015(2) .034(2) .004(2) C10B .087(3) .072(2) .071(2) .037(2) .032(2) .007(2) C11B .052(2) .054(2) .063(2) -.001(2) .030(2) .015(2) C12B .060(2) .097(3) .081(2) -.001(2) .028(2) .043(2) 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 O1A C7A ? ? 1.419(3) yes O1A H16A ? ? .86(3) no O2A C9A ? ? 1.423(3) yes O2A H17A ? ? .83(2) no O3A C11A ? ? 1.420(3) yes O3A H18A ? ? .74(2) no C1A C2A ? ? 1.383(3) no C1A C6A ? ? 1.389(3) no C1A C7A ? ? 1.513(3) no C2A C3A ? ? 1.387(3) no C2A H2A ? ? .980 no C3A C4A ? ? 1.395(3) no C3A C9A ? ? 1.513(3) no C4A C5A ? ? 1.387(3) no C4A H4A ? ? .980 no C5A C6A ? ? 1.383(3) no C5A C11A ? ? 1.513(3) no C6A H6A ? ? .980 no C7A C8A ? ? 1.508(3) yes C7A H7A ? ? .980 no C8A H8A3 ? ? .980 no C8A H8A2 ? ? .980 no C8A H8A1 ? ? .980 no C9A C10A ? ? 1.447(4) yes C9A C51A ? ? 1.35(2) no C9A H9A ? ? .982 no C10A C51A ? ? 1.50(2) no C10A H10A3 ? ? .980 no C10A H10A2 ? ? .980 no C10A H10A1 ? ? .980 no C11A C12A ? ? 1.478(4) yes C11A H11A ? ? .980 no C12A H12A1 ? ? .980 no C12A H12A2 ? ? .980 no C12A H12A3 ? ? .980 no C51A H9A ? ? .946 no O1B C7B ? ? 1.426(3) yes O1B H16B ? ? .77(2) no C1B C2B ? ? 1.388(3) no C1B C6B ? ? 1.385(3) no C1B C7B ? ? 1.521(3) no O2B C9B ? ? 1.416(3) yes O2B H17B ? ? .80(2) no C2B C3B ? ? 1.388(3) no C2B H2B ? ? .980 no O3B C11B ? ? 1.422(3) yes O3B H18B ? ? .89(2) no C3B C4B ? ? 1.393(3) no C3B C9B ? ? 1.511(3) no C4B C5B ? ? 1.385(3) no C4B H4B ? ? .980 no C5B C6B ? ? 1.378(3) no C5B C11B ? ? 1.526(3) no C6B H6B ? ? .980 no C7B C8B ? ? 1.505(3) yes C7B H7B ? ? .980 no C8B H8B1 ? ? .980 no C8B H8B2 ? ? .980 no C8B H8B3 ? ? .980 no C9B C10B ? ? 1.493(4) yes C9B H9B ? ? .980 no C10B H10B1 ? ? .980 no C10B H10B2 ? ? .980 no C10B H10B3 ? ? .981 no C11B C12B ? ? 1.466(3) yes C11B H11B ? ? .980 no C12B H12B2 ? ? .980 no C12B H12B1 ? ? .980 no C12B H12B3 ? ? .980 no _cod_database_code 2007324