#------------------------------------------------------------------------------ #$Date: 2009-11-16 03:43:51 +0200 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2004998.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_2004998 _journal_name_full 'Acta Crystallographica C' _journal_volume 52 _journal_year 1996 _journal_page_first 1464 _journal_page_last 1466 _publ_section_title ; L-Isoleucine, Redetermination at 120 K ; _chemical_formula_sum 'C6 H13 N O2' _chemical_formula_weight 131.17 _symmetry_cell_setting 'Monoclinic' _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _[local]_cod_cif_authors_sg_H-M 'P 21' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 9.681(5) _cell_length_b 5.301(3) _cell_length_c 13.956(6) _cell_angle_alpha 90.00 _cell_angle_beta 96.16(4) _cell_angle_gamma 90.00 _cell_volume 712.1(6) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.224 _cell_measurement_temperature 153(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 O1A 1 .11628(11) -.0167(3) .41256(9) .0177(3) O2A 1 .18514(12) .3602(3) .36350(10) .0195(3) N1A 1 .36618(14) -0.2275(3) .41995(11) .0149(3) H1A 1 .303(3) -0.348(6) .3960(19) .026(7) H2A 1 .452(3) -0.286(6) .4151(18) .026(7) H3A 1 .359(2) -0.197(5) .4801(15) .011(5) C1A 1 .2055(2) .1312(3) .38363(12) .0139(3) C2A 1 .34707(15) .0176(3) .36696(11) .0133(3) H4A 1 .4189(18) .133(3) .3935(7) .016 C3A 1 .3628(2) -.0190(4) .25875(12) .0160(3) H5A 1 .4380(18) -0.142(3) .2539(2) .019 C4A 1 .4075(2) .2312(5) .21567(15) .0260(4) H6A 1 .3369(14) .357(3) .2233(2) .031 H7A 1 .4930(17) .2873(12) .2522(7) .031 C5A 1 .4308(3) .2170(6) .10901(15) .0363(6) H8A 1 .466(2) .380(3) .0883(6) .050(5) H9A 1 .3425(16) .177(4) .0704(7) .050(5) H10A 1 .499(2) .085(3) .0998(3) .050(5) C6A 1 .2304(2) -0.1279(4) .20399(13) .0222(3) H11A 1 .1981(12) -0.261(3) .2391(9) .032(4) H12A 1 .2501(5) -0.186(3) .1440(11) .032(4) H13A 1 .1627(12) -.003(2) .1956(11) .032(4) O1B 1 .62713(12) .5636(3) .40883(9) .0175(2) O2B 1 .70429(15) .9557(3) .38462(11) .0241(3) N1B 1 .88872(15) .3764(3) .39427(11) .0182(3) H1B 1 .830(3) .239(8) .382(2) .037(8) H2B 1 .970(3) .335(7) .382(2) .042(8) H3B 1 .892(2) .403(5) .4546(18) .017(5) C1B 1 .7143(2) .7198(4) .38167(12) .0156(3) C2B 1 .8385(2) .6041(3) .33698(12) .0158(3) H4B 1 .916(2) .732(3) .33952(14) .019 C3B 1 .7967(2) .5281(4) .23100(12) .0179(3) H5B 1 .725(2) .412(3) .23014(12) .021 C4B 1 .9163(2) .4018(6) .18619(14) .0338(6) H6B 1 .9959(19) .513(3) .1938(2) .041 H7B 1 .9412(6) .249(4) .2213(9) .041 C5B 1 .8842(2) .3372(6) .07956(15) .0369(6) H8B 1 .9558(17) .225(3) .0600(5) .043(5) H9B 1 .8820(18) .492(3) .0415(7) .043(5) H10B 1 .7942(17) .254(4) .0691(3) .043(5) C6B 1 .7421(4) .7567(6) .17339(15) .0536(9) H11B 1 .680(3) .840(4) .2060(12) .087(8) H12B 1 .700(3) .7060(13) .1155(15) .087(8) H13B 1 .8137(17) .861(4) .1642(17) .087(8)