#------------------------------------------------------------------------------ #$Date: 2008-01-26 14:05:32 +0100 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2003100.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_2003100 _journal_name_full 'Acta Crystallographica, Section B' _journal_year 1999 _journal_volume B55 _journal_page_first 424 _journal_page_last 431 _chemical_name_systematic ; L-Isoleucine:D-Norvaline ; _chemical_name_common ? _chemical_formula_moiety 'C6 H13 N1 O2,C5 H11 N1 O2' _chemical_formula_sum 'C11 H24 N2 O4' _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_weight 248.32 _chemical_melting_point ? _symmetry_cell_setting monoclinic _symmetry_space_group_name_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 29.0557(7) _cell_length_b 4.75510(10) _cell_length_c 9.9398(2) _cell_angle_alpha 90.00 _cell_angle_beta 101.3580(10) _cell_angle_gamma 90.00 _cell_volume 1346.41(5) _cell_formula_units_Z 4 _cell_measurement_reflns_used 8192 _cell_measurement_theta_min ? _cell_measurement_theta_max ? _cell_measurement_temperature 150(2) _exptl_crystal_description plate _exptl_crystal_colour colourless _exptl_crystal_size_max 0.65 _exptl_crystal_size_mid 0.60 _exptl_crystal_size_min 0.20 _exptl_crystal_density_diffrn 1.225 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 544 _exptl_absorpt_coefficient_mu 0.092 _exptl_absorpt_correction_type 'multi-scan' _exptl_absorpt_process_details 'Sheldrick (1996)' _exptl_absorpt_correction_T_min 0.942 _exptl_absorpt_correction_T_max 0.982 _diffrn_ambient_temperature 150(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 12203 _diffrn_reflns_av_R_equivalents 0.0165 _diffrn_reflns_av_sigmaI/netI 0.0254 _diffrn_reflns_theta_min 3.86 _diffrn_reflns_theta_max 40.44 _diffrn_reflns_limit_h_min -52 _diffrn_reflns_limit_h_max 49 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 17 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _reflns_number_total 6859 _reflns_number_observed 6684 _reflns_observed_criterion >2sigma(I) _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_R_factor_all 0.0364 _refine_ls_R_factor_obs 0.0349 _refine_ls_wR_factor_all 0.0971 _refine_ls_wR_factor_obs 0.0946 _refine_ls_goodness_of_fit_all 1.093 _refine_ls_goodness_of_fit_obs 1.079 _refine_ls_restrained_S_all 1.093 _refine_ls_restrained_S_obs 1.079 _refine_ls_number_reflns 6859 _refine_ls_number_parameters 190 _refine_ls_number_restraints 1 _refine_ls_hydrogen_treatment mixed _refine_ls_weighting_scheme 'calc w=1/[\s^2^(Fo^2^)+(0.0480P)^2^+0.3570P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_shift/esd_max 0.001 _refine_ls_shift/esd_mean 0.000 _refine_diff_density_max 0.587 _refine_diff_density_min -0.422 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.1(5) 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 0.20897(2) -0.14181(12) 0.52846(5) 0.01630(9) Uani d . 1 . O O2A 0.17753(2) 0.14834(13) 0.66383(5) 0.01934(10) Uani d . 1 . O N1A 0.20009(2) 0.24988(13) 0.32940(5) 0.01378(8) Uani d . 1 . N H1A 0.1988(5) 0.094(4) 0.2874(13) 0.021(3) Uiso d . 1 . H H2A 0.1954(5) 0.383(3) 0.2674(14) 0.023(3) Uiso d . 1 . H H3A 0.2306(5) 0.291(3) 0.3772(14) 0.024(3) Uiso d . 1 . H C1A 0.18622(2) 0.07260(13) 0.54954(6) 0.01264(9) Uani d . 1 . C C2A 0.16555(2) 0.25143(14) 0.42301(6) 0.01207(9) Uani d . 1 . C H4A 0.16119(6) 0.442(3) 0.4516(4) 0.014 Uiso calc R 1 . H C3A 0.11786(2) 0.13134(15) 0.34840(6) 0.01502(10) Uani d . 1 . C H5A 0.12249(7) -0.066(3) 0.3310(2) 0.018 Uiso calc R 1 . H C4A 0.08169(3) 0.1502(4) 0.44034(9) 0.0405(3) Uani d . 1 . C H6A 0.0946(2) 0.064(3) 0.5300(11) 0.061 Uiso calc R 1 . H H7A 0.0529(4) 0.050(2) 0.3969(8) 0.061 Uiso calc R 1 . H H8A 0.0741(3) 0.349(2) 0.4535(10) 0.061 Uiso calc R 1 . H C5A 0.10068(3) 0.2746(2) 0.20910(9) 0.0276(2) Uani d . 1 . C H9A 0.09774(4) 0.482(2) 0.2246(2) 0.033 Uiso calc R 1 . H H10A 0.1250(3) 0.2480(4) 0.1512(7) 0.033 Uiso calc R 1 . H C6A 0.05388(3) 0.1654(3) 0.12998(9) 0.0309(2) Uani d . 1 . C H11A 0.0475(2) 0.248(2) 0.0354(11) 0.046 Uiso calc R 1 . H H12A 0.0282(3) 0.221(2) 0.1788(8) 0.046 Uiso calc R 1 . H H13A 0.05511(13) -0.045(2) 0.1236(10) 0.046 Uiso calc R 1 . H O1B 0.21493(2) 1.02876(11) 1.02735(5) 0.01603(9) Uani d . 1 . O O2B 0.18748(2) 0.74587(13) 1.17365(5) 0.01961(10) Uani d . 1 . O N1B 0.19683(2) 0.64742(13) 0.82303(5) 0.01399(8) Uani d . 1 . N H1B 0.1935(5) 0.831(4) 0.7834(15) 0.029(4) Uiso d . 1 . H H2B 0.1873(5) 0.500(3) 0.7605(14) 0.022(3) Uiso d . 1 . H H3B 0.2269(5) 0.628(4) 0.8636(14) 0.027(3) Uiso d . 1 . H C1B 0.19343(2) 0.81508(13) 1.05548(6) 0.01264(9) Uani d . 1 . C C2B 0.16937(2) 0.63188(14) 0.93505(6) 0.01266(9) Uani d . 1 . C H4B 0.16855(2) 0.442(3) 0.9650(4) 0.015 Uiso calc R 1 . H C3B 0.11909(2) 0.7376(2) 0.88579(7) 0.01690(10) Uani d . 1 . C H5B 0.1027(2) 0.7294(2) 0.9630(7) 0.020 Uiso calc R 1 . H H6B 0.12038(3) 0.9357(19) 0.8590(3) 0.020 Uiso calc R 1 . H C4B 0.09033(3) 0.5757(2) 0.76572(10) 0.0288(2) Uani d . 1 . C H7B 0.08936(3) 0.385(2) 0.7896(3) 0.035 Uiso calc R 1 . H H8B 0.1051(2) 0.5885(3) 0.6901(9) 0.035 Uiso calc R 1 . H C5B 0.04021(3) 0.6876(3) 0.72515(12) 0.0334(2) Uani d . 1 . C H9B 0.0230(2) 0.5782(19) 0.6468(11) 0.050 Uiso calc R 1 . H H10B 0.04104(3) 0.887(2) 0.6989(11) 0.050 Uiso calc R 1 . H H11B 0.0242(2) 0.669(2) 0.8036(9) 0.050 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 0.0173(2) 0.0148(2) 0.0156(2) 0.00292(15) 0.0002(2) 0.0009(2) O2A 0.0299(2) 0.0178(2) 0.0105(2) 0.0013(2) 0.0043(2) -0.0007(2) N1A 0.0143(2) 0.0156(2) 0.0110(2) -0.0023(2) 0.00123(15) 0.0014(2) C1A 0.0145(2) 0.0125(2) 0.0101(2) -0.0013(2) 0.0002(2) 0.0004(2) C2A 0.0136(2) 0.0117(2) 0.0103(2) -0.0003(2) 0.0007(2) 0.0006(2) C3A 0.0131(2) 0.0177(3) 0.0134(2) -0.0018(2) 0.0003(2) -0.0001(2) C4A 0.0172(3) 0.0826(9) 0.0224(3) -0.0084(4) 0.0059(3) -0.0071(5) C5A 0.0226(3) 0.0326(4) 0.0227(3) -0.0059(3) -0.0076(3) 0.0092(3) C6A 0.0179(3) 0.0488(5) 0.0222(3) -0.0024(3) -0.0058(2) -0.0009(4) O1B 0.0185(2) 0.0138(2) 0.0151(2) -0.00301(15) 0.0016(2) 0.0002(2) O2B 0.0311(3) 0.0175(2) 0.0106(2) -0.0025(2) 0.0050(2) 0.0004(2) N1B 0.0156(2) 0.0155(2) 0.0107(2) 0.0013(2) 0.00217(15) -0.0010(2) C1B 0.0149(2) 0.0119(2) 0.0106(2) 0.0008(2) 0.0012(2) -0.0002(2) C2B 0.0148(2) 0.0119(2) 0.0111(2) 0.0001(2) 0.0021(2) 0.0000(2) C3B 0.0144(2) 0.0178(3) 0.0178(2) 0.0016(2) 0.0016(2) -0.0023(2) C4B 0.0198(3) 0.0294(4) 0.0320(4) 0.0034(3) -0.0073(3) -0.0100(3) C5B 0.0171(3) 0.0423(5) 0.0372(4) 0.0012(3) -0.0037(3) -0.0004(4)