#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2003099.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_2003099 _journal_name_full 'Acta Crystallographica, Section B' _journal_volume 55 _journal_year 1999 _journal_page_first 424 _journal_page_last 431 _chemical_name_systematic ; L-Isoleucine:D-aminobutyric acid ; _chemical_name_common ? _chemical_formula_moiety 'C6 H13 N1 O2,C4 H9 N1 O2' _chemical_formula_sum 'C10 H22 N2 O4' _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_weight 234.30 _chemical_melting_point ? _symmetry_cell_setting monoclinic _space_group_IT_number 5 _symmetry_space_group_name_Hall 'C 2y' _symmetry_space_group_name_H-M 'C 1 2 1' _[local]_cod_cif_authors_sg_H-M 'C 2' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' _cell_length_a 26.9873(6) _cell_length_b 4.74710(10) _cell_length_c 9.9652(2) _cell_angle_alpha 90.00 _cell_angle_beta 94.5460(10) _cell_angle_gamma 90.00 _cell_volume 1272.64(5) _cell_formula_units_Z 4 _cell_measurement_reflns_used 8192 _cell_measurement_theta_min ? _cell_measurement_theta_max ? _cell_measurement_temperature 170(2) _exptl_crystal_description plate _exptl_crystal_colour colourless _exptl_crystal_size_max 0.90 _exptl_crystal_size_mid 0.40 _exptl_crystal_size_min 0.10 _exptl_crystal_density_diffrn 1.223 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 512 _exptl_absorpt_coefficient_mu 0.094 _exptl_absorpt_correction_type 'multi-scan' _exptl_absorpt_process_details 'Sheldrick (1996)' _exptl_absorpt_correction_T_min 0.919 _exptl_absorpt_correction_T_max 0.991 _diffrn_ambient_temperature 170(2) _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device 'Siemens SMART CCD area-detector diffractometer' _diffrn_measurement_method '\w' _diffrn_reflns_number 10909 _diffrn_reflns_av_R_equivalents 0.0186 _diffrn_reflns_av_sigmaI/netI 0.0297 _diffrn_reflns_theta_min 2.05 _diffrn_reflns_theta_max 39.06 _diffrn_reflns_limit_h_min -47 _diffrn_reflns_limit_h_max 46 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 16 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _reflns_number_total 6238 _reflns_number_observed 5817 _reflns_observed_criterion >2sigma(I) _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_R_factor_all 0.0428 _refine_ls_R_factor_obs 0.0385 _refine_ls_wR_factor_all 0.1043 _refine_ls_wR_factor_obs 0.0995 _refine_ls_goodness_of_fit_all 1.085 _refine_ls_goodness_of_fit_obs 1.073 _refine_ls_restrained_S_all 1.085 _refine_ls_restrained_S_obs 1.073 _refine_ls_number_reflns 6238 _refine_ls_number_parameters 177 _refine_ls_number_restraints 1 _refine_ls_hydrogen_treatment mixed _refine_ls_weighting_scheme 'calc w=1/[\s^2^(Fo^2^)+(0.0467P)^2^+0.3251P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_shift/esd_max 0.002 _refine_ls_shift/esd_mean 0.000 _refine_diff_density_max 0.378 _refine_diff_density_min -0.246 _refine_ls_extinction_method SHELXTL _refine_ls_extinction_coef 0.0139(18) _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.3(6) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 O1A 0.20762(2) -0.18301(14) 0.54181(6) 0.01934(11) Uani d . 1 . O O2A 0.17540(3) 0.1093(2) 0.68909(6) 0.02388(12) Uani d . 1 . O N1A 0.19630(2) 0.2099(2) 0.34594(6) 0.01639(11) Uani d . 1 . N H1A 0.1951(5) 0.059(4) 0.3046(13) 0.019(3) Uiso d . 1 . H H2A 0.1898(6) 0.358(4) 0.2824(15) 0.034(4) Uiso d . 1 . H H3A 0.2270(5) 0.247(4) 0.3859(15) 0.029(4) Uiso d . 1 . H C1A 0.18363(3) 0.0317(2) 0.57158(7) 0.01544(12) Uani d . 1 . C C2A 0.16044(3) 0.2075(2) 0.45311(7) 0.01488(11) Uani d . 1 . C H4A 0.15508(9) 0.400(3) 0.4833(5) 0.018 Uiso calc R 1 . H C3A 0.11034(3) 0.0791(2) 0.39756(8) 0.01897(13) Uani d . 1 . C H5A 0.11622(10) -0.109(3) 0.3763(4) 0.023 Uiso calc R 1 . H C4A 0.07301(3) 0.0813(4) 0.50479(11) 0.0500(4) Uani d . 1 . C H11A 0.08726(5) -0.0108(7) 0.5846(2) 0.075 Uiso calc R 1 . H H12A 0.04338(6) -0.0164(3) 0.47158(14) 0.075 Uiso calc R 1 . H H13A 0.06489(5) 0.2724(3) 0.5257(2) 0.075 Uiso calc R 1 . H C5A 0.08951(3) 0.2255(3) 0.26779(11) 0.0329(2) Uani d R 1 . C H6A 0.08468(4) 0.4241(3) 0.28667(12) 0.039 Uiso calc R 1 . H H7A 0.11391(4) 0.2122(3) 0.20133(14) 0.039 Uiso calc R 1 . H C6A 0.04046(4) 0.1025(3) 0.20776(12) 0.0392(3) Uani d . 1 . C H8A 0.0317(3) 0.188(2) 0.1207(12) 0.059 Uiso calc R 1 . H H9A 0.0146(3) 0.141(2) 0.2674(9) 0.059 Uiso calc R 1 . H H10A 0.04393(15) -0.099(2) 0.1970(12) 0.059 Uiso calc R 1 . H O1B 0.21244(2) 0.98963(14) 1.04018(6) 0.02036(11) Uani d . 1 . O O2B 0.18223(3) 0.7066(2) 1.19395(6) 0.02475(13) Uani d . 1 . O N1B 0.19418(3) 0.6073(2) 0.84225(6) 0.01767(11) Uani d . 1 . N H1B 0.1907(5) 0.792(4) 0.7976(14) 0.025(3) Uiso d . 1 . H H2B 0.1844(5) 0.473(4) 0.7834(14) 0.026(4) Uiso d . 1 . H H3B 0.2261(5) 0.578(4) 0.8696(14) 0.027(3) Uiso d . 1 . H C1B 0.18923(3) 0.7767(2) 1.07458(7) 0.01622(12) Uani d . 1 . C C2B 0.16422(3) 0.5946(2) 0.96181(7) 0.01621(12) Uani d . 1 . C H4B 0.16252(4) 0.409(3) 0.9913(5) 0.019 Uiso calc R 1 . H C3B 0.11148(3) 0.7073(2) 0.92737(10) 0.0252(2) Uani d . 1 . C H5B 0.0941(2) 0.7101(2) 1.0088(10) 0.030 Uiso calc R 1 . H H6B 0.11376(4) 0.900(2) 0.8963(4) 0.030 Uiso calc R 1 . H C4B 0.08096(4) 0.5386(3) 0.82100(15) 0.0420(3) Uani d . 1 . C H7B 0.0469(4) 0.6303(19) 0.8023(10) 0.063 Uiso calc R 1 . H H8B 0.0766(4) 0.338(2) 0.8547(6) 0.063 Uiso calc R 1 . H H9B 0.0988(3) 0.534(2) 0.7345(11) 0.063 Uiso calc R 1 . 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 O1A 0.0217(2) 0.0172(3) 0.0188(2) 0.0032(2) -0.0007(2) 0.0009(2) O2A 0.0382(3) 0.0206(3) 0.0129(2) -0.0001(2) 0.0029(2) -0.0008(2) N1A 0.0187(2) 0.0168(3) 0.0137(2) -0.0027(2) 0.0012(2) 0.0015(2) C1A 0.0187(3) 0.0145(3) 0.0129(2) -0.0019(2) 0.0001(2) 0.0003(2) C2A 0.0178(3) 0.0134(3) 0.0133(2) 0.0003(2) 0.0008(2) 0.0000(2) C3A 0.0163(3) 0.0213(3) 0.0191(3) -0.0009(2) 0.0002(2) -0.0007(3) C4A 0.0220(4) 0.0990(12) 0.0300(4) -0.0107(6) 0.0080(3) -0.0084(7) C5A 0.0292(4) 0.0327(5) 0.0343(4) -0.0032(4) -0.0132(3) 0.0081(4) C6A 0.0240(4) 0.0543(7) 0.0370(5) 0.0016(4) -0.0112(3) -0.0046(5) O1B 0.0251(3) 0.0170(3) 0.0188(2) -0.0040(2) 0.0008(2) -0.0003(2) O2B 0.0423(3) 0.0194(3) 0.0129(2) -0.0017(3) 0.0049(2) 0.0008(2) N1B 0.0219(3) 0.0181(3) 0.0130(2) 0.0013(2) 0.0013(2) -0.0017(2) C1B 0.0208(3) 0.0144(3) 0.0135(2) 0.0020(2) 0.0009(2) -0.0004(2) C2B 0.0196(3) 0.0142(3) 0.0149(2) -0.0006(2) 0.0018(2) 0.0002(2) C3B 0.0201(3) 0.0258(4) 0.0295(4) 0.0024(3) 0.0003(3) -0.0039(3) C4B 0.0280(4) 0.0378(6) 0.0571(7) 0.0024(4) -0.0157(4) -0.0124(6) _cod_database_code 2003099