#------------------------------------------------------------------------------ #$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/30/2003098.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_2003098 _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-Alanine ; _chemical_name_common ? _chemical_formula_moiety 'C6 H13 N1 O2,C3 H7 N1 O2' _chemical_formula_sum 'C9 H20 N2 O4' _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_weight 220.27 _chemical_melting_point ? _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 9.8944(2) _cell_length_b 4.74250(10) _cell_length_c 12.9045(2) _cell_angle_alpha 90.00 _cell_angle_beta 93.3740(10) _cell_angle_gamma 90.00 _cell_volume 604.48(2) _cell_formula_units_Z 2 _cell_measurement_reflns_used 6890 _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 1.05 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.05 _exptl_crystal_density_diffrn 1.210 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 240 _exptl_absorpt_coefficient_mu 0.094 _exptl_absorpt_correction_type 'multi-scan' _exptl_absorpt_process_details 'Sheldrick (1996)' _exptl_absorpt_correction_T_min 0.906 _exptl_absorpt_correction_T_max 0.995 _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 15033 _diffrn_reflns_av_R_equivalents 0.0618 _diffrn_reflns_av_sigmaI/netI 0.0757 _diffrn_reflns_theta_min 2.06 _diffrn_reflns_theta_max 49.87 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 26 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _reflns_number_total 8985 _reflns_number_observed 6393 _reflns_observed_criterion >2sigma(I) _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_R_factor_all 0.0885 _refine_ls_R_factor_obs 0.0612 _refine_ls_wR_factor_all 0.1697 _refine_ls_wR_factor_obs 0.1548 _refine_ls_goodness_of_fit_all 1.004 _refine_ls_goodness_of_fit_obs 1.084 _refine_ls_restrained_S_all 1.004 _refine_ls_restrained_S_obs 1.083 _refine_ls_number_reflns 8985 _refine_ls_number_parameters 164 _refine_ls_number_restraints 1 _refine_ls_hydrogen_treatment mixed _refine_ls_weighting_scheme 'calc w=1/[\s^2^(Fo^2^)+(0.0870P)^2^+0.0000P] 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 0.600 _refine_diff_density_min -0.466 _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 0.4(7) 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 0.54349(7) 0.4792(2) 0.41500(5) 0.01780(12) Uani d . 1 . O N1A 0.34977(7) 0.0829(2) 0.38307(5) 0.01534(12) Uani d . 1 . N H1A 0.3046(15) 0.257(4) 0.3749(13) 0.023 Uiso d . 1 . H H2A 0.2927(16) -0.040(4) 0.3755(14) 0.023 Uiso d . 1 . H H3A 0.3887(15) 0.058(5) 0.4450(12) 0.023 Uiso d . 1 . H O2A 0.69873(6) 0.1971(2) 0.34906(6) 0.02267(14) Uani d . 1 . O C1A 0.57861(8) 0.2684(2) 0.36447(6) 0.01448(14) Uani d . 1 . C C2A 0.46474(8) 0.0873(2) 0.31255(6) 0.01345(12) Uani d . 1 . C H4A 0.4994(6) -0.114(3) 0.3029(2) 0.016 Uiso calc R 1 . H C3A 0.41773(9) 0.2111(2) 0.20576(6) 0.01788(14) Uani d . 1 . C H5A 0.3832(6) 0.405(3) 0.2180(2) 0.021 Uiso calc R 1 . H C4A 0.53563(14) 0.2384(5) 0.13543(10) 0.0478(5) Uani d . 1 . C H6A 0.6055(12) 0.355(3) 0.1690(7) 0.072 Uiso calc R 1 . H H7A 0.5042(6) 0.324(3) 0.0704(10) 0.072 Uiso calc R 1 . H H8A 0.5720(11) 0.053(3) 0.1223(10) 0.072 Uiso calc R 1 . H C5A 0.3010(2) 0.0419(4) 0.15395(10) 0.0433(4) Uani d . 1 . C H9A 0.3342(6) -0.136(3) 0.1349(3) 0.052 Uiso calc R 1 . H H10 0.2357(11) 0.0113(7) 0.2029(9) 0.052 Uiso calc R 1 . H C6A 0.23222(14) 0.1796(4) 0.05839(9) 0.0401(3) Uani d . 1 . C H11 0.1508(13) 0.069(2) 0.0352(8) 0.060 Uiso calc R 1 . H H12 0.2961(10) 0.185(3) 0.0019(8) 0.060 Uiso calc R 1 . H H13 0.2048(14) 0.375(3) 0.0757(4) 0.060 Uiso calc R 1 . H O1B 1.04247(7) 0.3207(2) 0.41788(5) 0.01882(13) Uani d . 1 . O N1B 0.84594(8) 0.7006(2) 0.38644(6) 0.01696(13) Uani d . 1 . N H1B 0.8049(16) 0.538(5) 0.3858(13) 0.025 Uiso d . 1 . H H2B 0.7833(16) 0.843(4) 0.3679(13) 0.025 Uiso d . 1 . H H3B 0.8731(15) 0.718(4) 0.4538(12) 0.025 Uiso d . 1 . H O2B 1.19725(7) 0.5869(2) 0.34404(6) 0.02225(14) Uani d . 1 . O C1B 1.07737(8) 0.5285(2) 0.36618(6) 0.01445(13) Uani d . 1 . C C2B 0.96581(8) 0.7264(2) 0.32264(7) 0.01610(14) Uani d . 1 . C H4B 0.9970(6) 0.908(4) 0.32651(10) 0.019 Uiso calc R 1 . H C3B 0.92580(12) 0.6565(3) 0.20954(8) 0.0302(3) Uani d . 1 . C H5B 0.8594(14) 0.794(2) 0.1820(4) 0.045 Uiso calc R 1 . H H6B 0.8863(13) 0.468(3) 0.2053(2) 0.045 Uiso calc R 1 . H H7B 1.0061(10) 0.663(3) 0.1689(6) 0.045 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 0.0174(3) 0.0160(3) 0.0195(2) -0.0005(2) -0.0027(2) -0.0030(2) N1A 0.0116(3) 0.0173(3) 0.0168(2) -0.0020(2) -0.0014(2) 0.0023(2) O2A 0.0109(2) 0.0187(3) 0.0382(4) 0.0004(2) -0.0002(2) -0.0004(3) C1A 0.0118(3) 0.0129(3) 0.0184(3) -0.0011(2) -0.0022(2) 0.0015(2) C2A 0.0113(3) 0.0126(3) 0.0163(3) -0.0001(2) -0.0006(2) 0.0003(2) C3A 0.0177(3) 0.0195(4) 0.0162(3) -0.0021(3) -0.0012(2) 0.0015(3) C4A 0.0303(6) 0.0918(14) 0.0220(4) 0.0037(8) 0.0083(4) 0.0122(7) C5A 0.0533(8) 0.0441(7) 0.0292(5) -0.0276(6) -0.0240(5) 0.0141(5) C6A 0.0371(6) 0.0577(9) 0.0237(4) -0.0052(6) -0.0132(4) 0.0061(5) O1B 0.0171(3) 0.0153(3) 0.0238(3) 0.0002(2) -0.0009(2) 0.0036(2) N1B 0.0116(3) 0.0165(3) 0.0226(3) 0.0014(2) -0.0009(2) -0.0019(3) O2B 0.0114(2) 0.0198(3) 0.0357(3) -0.0004(2) 0.0028(2) 0.0016(3) C1B 0.0114(3) 0.0132(3) 0.0184(3) 0.0002(2) -0.0019(2) -0.0017(2) C2B 0.0128(3) 0.0154(3) 0.0199(3) 0.0004(3) -0.0011(2) 0.0021(3) C3B 0.0261(5) 0.0457(7) 0.0183(3) 0.0038(5) -0.0030(3) 0.0018(4) _cod_database_code 2003098