#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/00/30/2003033.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_2003033 _journal_name_full 'Acta Crystallographica, Section B' _journal_volume 55 _journal_year 1999 _journal_page_first 114 _journal_page_last 122 loop_ _publ_author_name 'A.J. van Langevelde' _chemical_name_systematic 1,2,3-trihexadecanoyl-glycerol _chemical_name_common tripalmitin _chemical_formula_moiety 'C51 H98 O6' _chemical_formula_sum 'C51 H98 O6' _chemical_formula_weight 807.33 _chemical_melting_point 339 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z -x,-y,-z _cell_length_a 5.4514(8) _cell_length_b 11.9450(10) _cell_length_c 40.482(3) _cell_angle_alpha 84.662(7) _cell_angle_beta 86.970(10) _cell_angle_gamma 79.770(10) _cell_volume 2581.1(5) _cell_formula_units_Z 2 _cell_measurement_reflns_used 23 _cell_measurement_theta_min 39 _cell_measurement_theta_max 41.5 _cell_measurement_temperature 243 _exptl_crystal_description 'plank shaped' _exptl_crystal_colour white _exptl_crystal_size_max 0.90 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.08 _exptl_crystal_density_diffrn 1.039 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 904 _exptl_absorpt_coefficient_mu 0.5 _exptl_absorpt_correction_type none _exptl_absorpt_process_details ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _diffrn_ambient_temperature 243 _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.5418 _diffrn_radiation_source xray_tube _diffrn_radiation_monochromator graphite _diffrn_measurement_device 'Enraf-Nonius CAD-4' _diffrn_measurement_method \w/2\q _diffrn_reflns_number 10591 _diffrn_reflns_av_R_equivalents ? _diffrn_reflns_av_sigmaI/netI ? _diffrn_reflns_theta_min 2.19 _diffrn_reflns_theta_max 74.92 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_h_max 4 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -50 _diffrn_reflns_limit_l_max 50 _diffrn_reflns_reduction_process perpendicular_monochr_Lp _diffrn_standards_number 2 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 60 _diffrn_standards_decay_% 15 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 1 0 -2 1 -1 2 _reflns_number_total 10591.000000000 _reflns_number_observed 4491 _reflns_observed_criterion I~net~>2.5\s(I~net)~ _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_R_factor_all .153 _refine_ls_R_factor_obs .078 _refine_ls_wR_factor_all .1 _refine_ls_wR_factor_obs .071 _refine_ls_goodness_of_fit_all .695 _refine_ls_goodness_of_fit_obs .803 _refine_ls_number_reflns 4491 _refine_ls_number_parameters 909 _refine_ls_number_restraints 98 _refine_ls_number_constraints 0 _refine_ls_hydrogen_treatment 'H-atom x,y,z,U refined, restrained at 0.96 \%A' _refine_ls_weighting_scheme 'w=1/(10+0.01*(\sF~o~)^2^+0.001/(\sF~o~))' _refine_ls_shift/esd_max .012 _refine_ls_shift/esd_mean .001 _refine_diff_density_max .409 _refine_diff_density_min -.462 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details none _refine_ls_abs_structure_Flack ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C ? .017 .009 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 O ? .047 .032 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 H ? 0 0 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 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 C1 .3061(11) .4096(5) .98145(16) .037(4) Uani ? ? C2 .4352(10) .3173(5) 1.00549(14) .033(4) Uani ? ? C3 .5551(10) .2092(5) .98965(14) .035(4) Uani ? ? O1a .4871(7) .4338(3) .95602(10) .038(3) Uani ? ? C1a .4069(10) .4690(5) .92541(15) .034(4) Uani ? ? O2a .1876(7) .4891(4) .92015(11) .063(4) Uani ? ? C2a .6137(11) .4812(6) .90063(17) .039(4) Uani ? ? C3a .5318(11) .5633(6) .87052(15) .035(4) Uani ? ? C4a .7422(11) .5716(6) .84474(17) .039(5) Uani ? ? C5a .6671(12) .6600(6) .81605(17) .040(5) Uani ? ? C6a .8705(12) .6706(6) .78952(16) .039(4) Uani ? ? C7a .7941(11) .7610(6) .76141(16) .041(5) Uani ? ? C8a .9929(12) .7715(6) .73459(17) .041(5) Uani ? ? C9a .9174(12) .8628(6) .70649(17) .043(5) Uani ? ? C10a 1.1160(12) .8726(6) .67930(17) .043(5) Uani ? ? C11a 1.0402(12) .9628(6) .65132(17) .044(5) Uani ? ? C12a 1.2390(12) .9721(6) .62394(17) .044(5) Uani ? ? C13a 1.1600(13) 1.0608(7) .59556(18) .049(5) Uani ? ? C14a 1.3620(13) 1.0706(7) .56885(18) .049(5) Uani ? ? C15a 1.2852(17) 1.1569(9) .5401(2) .072(7) Uani ? ? C16a 1.490(2) 1.1688(11) .5141(2) .082(9) Uani ? ? O1b .2413(6) .2916(3) 1.02907(9) .034(3) Uani ? ? C1b .3136(10) .2504(4) 1.06000(13) .030(4) Uani ? ? O2b .5276(6) .2365(4) 1.06743(10) .046(3) Uani ? ? C2b .1009(11) .2246(6) 1.08184(16) .038(4) Uani ? ? C3b .1762(11) .1417(6) 1.11169(15) .035(4) Uani ? ? C4b -.0359(11) .1299(6) 1.13698(15) .036(4) Uani ? ? C5b .0389(11) .0403(6) 1.16551(16) .038(4) Uani ? ? C6b -.1658(12) .0295(6) 1.19207(16) .039(5) Uani ? ? C7b -.0892(12) -.0614(6) 1.22014(16) .040(5) Uani ? ? C8b -.2886(12) -.0717(6) 1.24701(16) .041(5) Uani ? ? C9b -.2114(12) -.1620(6) 1.27501(17) .042(5) Uani ? ? C10b -.4102(12) -.1717(6) 1.30226(17) .042(5) Uani ? ? C11b -.3320(12) -.2621(6) 1.33050(17) .044(5) Uani ? ? C12b -.5295(12) -.2725(6) 1.35746(17) .045(5) Uani ? ? C13b -.4493(13) -.3627(6) 1.38546(17) .046(5) Uani ? ? C14b -.6465(13) -.3746(7) 1.41265(17) .047(5) Uani ? ? C15b -.5659(15) -.4641(7) 1.44061(19) .057(6) Uani ? ? C16b -.7661(18) -.4745(9) 1.4676(2) .069(7) Uani ? ? O1c .3667(7) .1792(3) .96935(10) .042(3) Uani ? ? C1c .4272(10) .0787(5) .95592(14) .034(4) Uani ? ? O2c .6228(7) .0151(4) .95909(11) .050(3) Uani ? ? C2c .2141(10) .0561(6) .93600(16) .039(4) Uani ? ? C3c .1296(11) .1529(6) .90963(17) .041(5) Uani ? ? C4c .3290(12) .1690(6) .88321(17) .042(5) Uani ? ? C5c .2475(12) .2598(6) .85524(17) .042(5) Uani ? ? C6c .4468(12) .2721(6) .82840(17) .044(5) Uani ? ? C7c .3709(12) .3606(6) .79987(17) .043(5) Uani ? ? C8c .5707(12) .3698(6) .77302(17) .043(5) Uani ? ? C9c .4951(12) .4590(6) .74445(17) .043(5) Uani ? ? C10c .6933(13) .4689(6) .71748(17) .045(5) Uani ? ? C11c .6192(12) .5591(6) .68925(17) .044(5) Uani ? ? C12c .8152(12) .5696(7) .66218(18) .046(5) Uani ? ? C13c .7376(12) .6612(6) .63434(17) .045(5) Uani ? ? C14c .9330(13) .6718(6) .60709(18) .047(5) Uani ? ? C15c .8544(14) .7639(7) .5796(2) .058(6) Uani ? ? C16c 1.0492(19) .7754(10) .5521(2) .074(8) Uani ? ? H11 .241(7) .474(2) .9940(8) .002(10) Uiso ? ? H12 .175(9) .393(6) .9688(15) .08(3) Uiso ? ? H2 .566(8) .333(5) 1.0185(13) .06(2) Uiso ? ? H31 .576(9) .151(3) 1.0080(9) .033(15) Uiso ? ? H32 .694(6) .220(4) .9747(9) .027(14) Uiso ? ? H21a .725(13) .507(7) .9147(18) .12(4) Uiso ? ? H22a .668(12) .406(2) .8932(15) .06(2) Uiso ? ? H31a .462(9) .635(2) .8792(12) .029(15) Uiso ? ? H32a .399(10) .540(7) .8596(18) .11(3) Uiso ? ? H41a .865(11) .597(6) .8571(17) .10(3) Uiso ? ? H42a .810(11) .501(3) .8355(15) .06(2) Uiso ? ? H51a .528(9) .646(6) .8045(16) .09(3) Uiso ? ? H52a .605(10) .729(3) .8263(13) .047(19) Uiso ? ? H61a .931(11) .600(3) .7796(14) .06(2) Uiso ? ? H62a 1.005(10) .692(7) .8004(18) .10(3) Uiso ? ? H71a .733(12) .831(3) .7714(15) .07(2) Uiso ? ? H72a .649(8) .749(6) .7507(16) .08(3) Uiso ? ? H91a .779(9) .846(6) .6952(16) .08(3) Uiso ? ? H92a .864(13) .932(4) .7173(17) .09(3) Uiso ? ? H81a 1.048(10) .702(3) .7239(13) .046(18) Uiso ? ? H82a 1.137(9) .790(7) .744(2) .11(3) Uiso ? ? H101a 1.258(9) .886(6) .6904(16) .08(3) Uiso ? ? H102a 1.177(10) .804(3) .6685(13) .045(18) Uiso ? ? H111a .886(6) .955(5) .6422(14) .06(2) Uiso ? ? H112a .980(12) 1.032(3) .6618(15) .07(2) Uiso ? ? H121a 1.372(11) .994(7) .6352(18) .11(3) Uiso ? ? H122a 1.294(11) .900(3) .6148(14) .06(2) Uiso ? ? H131a 1.103(13) 1.130(3) .6063(16) .08(3) Uiso ? ? H132a 1.027(10) 1.040(6) .5842(17) .09(3) Uiso ? ? H141a 1.492(12) 1.094(7) .580(2) .13(4) Uiso ? ? H142a 1.424(13) 1.001(3) .5589(16) .08(3) Uiso ? ? H151a 1.167(17) 1.127(9) .528(2) .18(6) Uiso ? ? H152a 1.195(15) 1.219(5) .552(2) .11(4) Uiso ? ? H161a 1.437(15) 1.216(6) .4943(13) .10(3) Uiso ? ? H162a 1.614(14) 1.197(8) .526(2) .13(4) Uiso ? ? H163a 1.569(18) 1.104(5) .503(2) .14(5) Uiso ? ? H21b .016(9) .294(3) 1.0906(13) .041(17) Uiso ? ? H22b .000(13) .194(7) 1.0673(16) .11(3) Uiso ? ? H31b .253(10) .071(3) 1.1029(14) .06(2) Uiso ? ? H32b .304(10) .168(6) 1.1228(16) .09(3) Uiso ? ? H41b -.163(11) .109(7) 1.1245(18) .11(3) Uiso ? ? H42b -.103(12) .200(3) 1.1468(16) .08(2) Uiso ? ? H51b .108(11) -.028(3) 1.1552(14) .06(2) Uiso ? ? H52b .176(12) .057(9) 1.177(2) .16(4) Uiso ? ? H61b -.226(11) .099(3) 1.2023(14) .06(2) Uiso ? ? H62b -.290(12) .004(7) 1.1802(18) .11(3) Uiso ? ? H71b -.032(10) -.131(3) 1.2100(13) .045(18) Uiso ? ? H72b .059(8) -.048(7) 1.2298(18) .10(3) Uiso ? ? H81b -.351(11) -.003(3) 1.2574(14) .05(2) Uiso ? ? H82b -.428(8) -.088(6) 1.2359(15) .07(2) Uiso ? ? H91b -.154(12) -.230(3) 1.2640(14) .06(2) Uiso ? ? H92b -.061(8) -.150(6) 1.2844(17) .09(3) Uiso ? ? H101b -.466(12) -.103(3) 1.3129(15) .07(2) Uiso ? ? H102b -.544(11) -.194(7) 1.291(2) .12(4) Uiso ? ? H111b -.189(8) -.245(6) 1.3405(16) .08(3) Uiso ? ? H112b -.276(10) -.329(3) 1.3188(12) .041(17) Uiso ? ? H121b -.596(10) -.205(3) 1.3683(13) .048(19) Uiso ? ? H122b -.662(11) -.294(7) 1.3461(18) .10(3) Uiso ? ? H131b -.392(11) -.432(3) 1.3751(14) .06(2) Uiso ? ? H132b -.313(9) -.347(6) 1.3972(16) .08(3) Uiso ? ? H141b -.784(9) -.394(6) 1.4019(17) .09(3) Uiso ? ? H142b -.703(10) -.307(3) 1.4240(12) .039(17) Uiso ? ? H151b -.516(13) -.530(4) 1.4285(15) .08(3) Uiso ? ? H152b -.439(12) -.446(7) 1.4538(19) .12(4) Uiso ? ? H161b -.823(17) -.405(4) 1.478(2) .12(4) Uiso ? ? H162b -.910(14) -.497(10) 1.459(3) .19(6) Uiso ? ? H163b -.709(13) -.533(4) 1.4848(13) .08(2) Uiso ? ? H21c .082(6) .046(4) .9521(9) .022(13) Uiso ? ? H22c .296(10) -.004(4) .9227(13) .06(2) Uiso ? ? H31c .063(10) .221(3) .9205(12) .043(18) Uiso ? ? H32c .000(9) .133(6) .8974(15) .07(2) Uiso ? ? H41c .465(8) .187(5) .8948(14) .06(2) Uiso ? ? H42c .403(10) .100(3) .8732(13) .045(18) Uiso ? ? H51c .102(9) .249(7) .8445(17) .10(3) Uiso ? ? H52c .192(10) .328(3) .8664(13) .048(19) Uiso ? ? H61c .514(10) .202(3) .8189(13) .044(18) Uiso ? ? H62c .579(10) .293(6) .8400(17) .09(3) Uiso ? ? H71c .307(11) .428(3) .8108(14) .06(2) Uiso ? ? H72c .225(7) .349(5) .7893(14) .06(2) Uiso ? ? H81c .713(9) .386(6) .7834(16) .08(3) Uiso ? ? H82c .630(12) .299(3) .7635(15) .07(2) Uiso ? ? H91c .439(12) .529(3) .7549(15) .07(2) Uiso ? ? H92c .341(8) .450(7) .7355(18) .10(3) Uiso ? ? H101c .838(9) .484(7) .7278(18) .10(3) Uiso ? ? H102c .757(11) .400(3) .7070(14) .06(2) Uiso ? ? H111c .570(10) .627(3) .7007(12) .042(18) Uiso ? ? H112c .469(7) .547(6) .6800(16) .07(2) Uiso ? ? H121c .958(9) .585(6) .6727(17) .09(3) Uiso ? ? H122c .878(12) .500(3) .6522(15) .07(2) Uiso ? ? H131c .605(10) .642(6) .6224(17) .09(3) Uiso ? ? H132c .682(12) .729(3) .6456(15) .07(2) Uiso ? ? H141c .998(10) .603(3) .5967(12) .040(17) Uiso ? ? H142c 1.072(10) .688(7) .6183(19) .11(3) Uiso ? ? H151c .709(9) .751(7) .5692(18) .10(3) Uiso ? ? H152c .791(13) .829(4) .5915(15) .08(3) Uiso ? ? H161c .988(13) .833(5) .5348(13) .08(3) Uiso ? ? H162c 1.197(9) .787(7) .5622(18) .09(3) Uiso ? ? H163c 1.101(16) .713(5) .5384(19) .11(4) Uiso ? ? 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 C1 .033(3) .037(4) .037(4) -.003(3) .008(3) -.001(3) C2 .026(3) .043(4) .029(3) -.008(3) .007(3) .002(3) C3 .024(3) .053(4) .030(3) -.008(3) .002(2) -.002(3) O1a .025(2) .054(3) .035(2) -.0121(18) .0001(17) .013(2) C1a .028(3) .033(3) .038(4) -.001(3) .002(3) .004(3) O2a .021(2) .107(4) .055(3) -.009(2) -.003(2) .026(3) C2a .026(3) .048(4) .038(4) .000(3) .003(3) .009(3) C3a .028(3) .043(4) .030(3) .000(3) .002(3) .003(3) C4a .032(3) .046(4) .037(4) -.003(3) .002(3) .004(3) C5a .034(3) .046(4) .038(4) -.005(3) .004(3) .002(3) C6a .033(3) .048(4) .033(4) -.005(3) .007(3) .004(3) C7a .030(3) .055(4) .034(4) -.004(3) .005(3) .006(3) C8a .034(3) .046(4) .039(4) -.006(3) .007(3) .003(3) C9a .035(3) .052(4) .037(4) -.005(3) .004(3) .007(3) C10a .034(4) .053(4) .039(4) -.004(3) .006(3) .004(3) C11a .035(4) .054(4) .036(4) -.001(3) .004(3) .006(3) C12a .038(4) .056(5) .035(4) -.006(3) .010(3) .007(3) C13a .045(4) .059(5) .039(4) -.005(4) .006(3) .010(4) C14a .048(4) .061(5) .037(4) -.010(4) .008(3) .007(4) C15a .069(6) .094(7) .047(5) -.020(5) .012(4) .019(5) C16a .096(7) .108(9) .048(5) -.045(7) .008(5) .010(6) O1b .027(2) .047(3) .026(2) -.0090(18) .0031(16) .0036(18) C1b .030(3) .030(3) .027(3) -.004(2) .003(2) .003(2) O2b .016(2) .078(3) .043(3) -.015(2) -.0024(17) .004(2) C2b .023(3) .054(4) .035(4) -.004(3) .007(3) .003(3) C3b .024(3) .049(4) .031(3) -.005(3) .008(3) -.001(3) C4b .027(3) .049(4) .030(3) -.005(3) .008(3) -.002(3) C5b .028(3) .045(4) .036(4) -.001(3) .007(3) .004(3) C6b .032(3) .050(4) .031(4) -.004(3) .010(3) .003(3) C7b .037(4) .043(4) .035(4) -.003(3) .004(3) .005(3) C8b .031(3) .053(4) .035(4) -.004(3) .007(3) .004(3) C9b .033(3) .051(4) .039(4) -.004(3) .005(3) .005(3) C10b .037(4) .048(4) .037(4) -.005(3) .004(3) .003(3) C11b .038(4) .052(4) .039(4) -.004(3) .004(3) .001(3) C12b .037(4) .056(5) .037(4) -.003(3) .007(3) .007(3) C13b .039(4) .058(5) .036(4) -.005(3) .005(3) .007(3) C14b .044(4) .058(5) .037(4) -.007(3) .006(3) .002(3) C15b .064(5) .065(5) .039(4) -.013(4) .000(4) .013(4) C16b .066(6) .087(7) .050(5) -.022(5) .014(4) .017(5) O1c .033(2) .045(2) .047(3) .0029(18) -.0110(18) -.016(2) C1c .027(3) .042(3) .031(3) -.006(3) .009(2) .001(3) O2c .030(2) .046(3) .073(3) .0011(19) -.003(2) -.020(2) C2c .024(3) .051(4) .040(4) -.008(3) .003(3) .000(3) C3c .027(3) .052(4) .042(4) -.007(3) -.004(3) -.003(3) C4c .033(3) .048(4) .041(4) -.001(3) .002(3) .002(3) C5c .033(3) .047(4) .042(4) -.001(3) .002(3) -.001(3) C6c .035(4) .052(4) .042(4) -.001(3) .004(3) .000(3) C7c .031(3) .052(4) .041(4) -.001(3) .001(3) .002(3) C8c .032(3) .051(4) .042(4) -.001(3) .003(3) .002(3) C9c .036(4) .051(4) .040(4) -.005(3) .006(3) .003(3) C10c .042(4) .048(4) .042(4) -.003(3) -.001(3) .001(3) C11c .036(4) .050(4) .043(4) -.004(3) .003(3) -.001(3) C12c .035(4) .058(5) .040(4) -.004(3) .002(3) .005(3) C13c .036(4) .058(5) .039(4) -.005(3) .008(3) .001(3) C14c .045(4) .051(5) .043(4) -.005(3) .003(3) .002(3) C15c .047(4) .073(6) .048(5) -.009(4) .009(4) .010(4) C16c .073(6) .099(8) .050(5) -.025(6) .005(5) .007(5) _cod_database_code 2003033