#------------------------------------------------------------------------------ #$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $ #$Revision: 301791 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/51/2005171.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2005171 loop_ _publ_author_name 'G\"orbitz, C. H.' 'Dalhus, B.' _publ_section_title ; Redetermination of L-Leucine at 120K ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1754 _journal_page_last 1756 _journal_paper_doi 10.1107/S0108270196002296 _journal_volume 52 _journal_year 1996 _chemical_formula_iupac 'C6 H13 N O2' _chemical_formula_sum 'C6 H13 N O2' _chemical_formula_weight 131.17 _chemical_name_systematic ; L-leucine ; _space_group_IT_number 4 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _audit_creation_method SHELXL _cell_angle_alpha 90. _cell_angle_beta 94.20(2) _cell_angle_gamma 90. _cell_formula_units_Z 4 _cell_length_a 9.562(2) _cell_length_b 5.301(1) _cell_length_c 14.519(3) _cell_measurement_reflns_used 25 _cell_measurement_temperature 120(2) _cell_measurement_theta_max 20.0 _cell_measurement_theta_min 15.0 _cell_volume 734.0(3) _computing_structure_refinement 'SHELXL93 (Sheldrick, 1993)' _computing_structure_solution 'SIR92 (Altomare et al., 1994)' _diffrn_ambient_temperature 120(2) _diffrn_measurement_device 'Nicolet P3' _diffrn_measurement_method 2\q _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71069 _diffrn_reflns_av_R_equivalents 0.1104 _diffrn_reflns_av_sigmaI/netI 0.1119 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_number 7081 _diffrn_reflns_theta_max 35.0 _diffrn_reflns_theta_min 2.0 _diffrn_standards_decay_% 0.0 _diffrn_standards_interval_count 96 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 0.088 _exptl_absorpt_correction_type none _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.187 _exptl_crystal_density_method 'not measured' _exptl_crystal_description plate _exptl_crystal_F_000 288 _exptl_crystal_size_max 1.20 _exptl_crystal_size_mid 0.80 _exptl_crystal_size_min 0.07 _refine_diff_density_max 0.482 _refine_diff_density_min -0.214 _refine_ls_abs_structure_details 'Flack (1983) parameter = -0.8(7)' _refine_ls_abs_structure_Flack -0.8(7) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_all 1.086 _refine_ls_goodness_of_fit_obs 1.116 _refine_ls_hydrogen_treatment refall _refine_ls_matrix_type full _refine_ls_number_parameters 205 _refine_ls_number_reflns 3545 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.137 _refine_ls_restrained_S_obs 1.116 _refine_ls_R_factor_all 0.0491 _refine_ls_R_factor_obs 0.0435 _refine_ls_shift/esd_max -0.002 _refine_ls_shift/esd_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_scheme ; calc w = 1/[\s^2^(F~o~^2^) + (0.0309P)^2^ + 0.0183P] where P = (F~o~^2^ + 2F~c~^2^)/3 ; _refine_ls_wR_factor_all 0.1044 _refine_ls_wR_factor_obs 0.1015 _reflns_number_observed 3195 _reflns_number_total 3546 _reflns_observed_criterion >2sigma(I) _cod_data_source_file pa1221.cif _cod_data_source_block leu _cod_original_sg_symbol_H-M 'P 21' _cod_database_code 2005171 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' 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 0.0106(3) 0.0202(3) 0.0212(3) 0.0002(3) 0.0028(2) -0.0002(3) O2A 0.0194(4) 0.0132(3) 0.0305(4) 0.0034(3) 0.0028(3) -0.0002(3) N1A 0.0121(4) 0.0142(3) 0.0169(3) 0.0033(3) 0.0023(3) -0.0004(3) C1A 0.0128(4) 0.0149(4) 0.0150(4) 0.0026(3) 0.0041(3) 0.0024(3) C2A 0.0109(4) 0.0126(4) 0.0164(4) 0.0021(3) 0.0025(3) 0.0005(3) C3A 0.0187(5) 0.0174(4) 0.0157(4) 0.0023(4) 0.0007(3) 0.0013(3) C4A 0.0209(5) 0.0256(5) 0.0188(4) 0.0047(5) -0.0003(4) -0.0043(4) C5A 0.0336(7) 0.0220(5) 0.0324(6) -0.0027(6) -0.0057(5) -0.0038(5) C6A 0.0402(9) 0.0510(9) 0.0162(4) -0.0031(8) 0.0007(5) -0.0013(6) O1B 0.0114(3) 0.0169(3) 0.0237(3) -0.0018(3) 0.0006(3) 0.0053(3) O2B 0.0211(4) 0.0136(3) 0.0347(5) -0.0024(3) 0.0007(3) 0.0009(3) N1B 0.0144(4) 0.0189(4) 0.0214(4) -0.0064(4) 0.0026(3) -0.0023(3) C1B 0.0112(4) 0.0166(4) 0.0158(4) -0.0014(4) 0.0022(3) 0.0003(3) C2B 0.0121(4) 0.0172(4) 0.0170(4) 0.0004(4) 0.0011(3) -0.0025(3) C3B 0.0216(5) 0.0287(5) 0.0168(4) 0.0032(5) 0.0000(4) -0.0052(4) C4B 0.0233(6) 0.0438(8) 0.0181(4) -0.0052(6) 0.0008(4) 0.0020(5) C5B 0.0451(10) 0.0374(8) 0.0307(6) 0.0124(7) 0.0010(6) 0.0046(6) C6B 0.0529(12) 0.100(2) 0.0199(6) 0.0280(14) 0.0095(6) 0.0078(9) 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 _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_type_symbol O1A 1 0.36406(9) 0.6329(2) 0.41484(6) 0.0173(2) Uani d . O O2A 1 0.27276(11) 0.2690(2) 0.36298(7) 0.0210(2) Uani d . O N1A 1 0.11318(10) 0.8489(2) 0.42780(6) 0.0143(2) Uani d . N H1A 1 0.1668(21) 0.9703(39) 0.4078(12) 0.018(4) Uiso d . H H2A 1 0.0327(22) 0.9006(41) 0.4250(13) 0.018(4) Uiso d . H H3A 1 0.1381(23) 0.8053(40) 0.4829(14) 0.024(5) Uiso d . H C1A 1 0.26337(12) 0.4983(2) 0.38317(7) 0.0141(2) Uani d . C C2A 1 0.12083(11) 0.6272(2) 0.36489(7) 0.0132(2) Uani d . C H4A 1 0.0481(15) 0.5108(25) 0.3765(3) 0.016 Uiso calc R H C3A 1 0.09863(13) 0.7250(2) 0.26535(7) 0.0173(2) Uani d . C H5A 1 0.0088(13) 0.8206(14) 0.25933(11) 0.021 Uiso calc R H H6A 1 0.1753(11) 0.8462(18) 0.2546(2) 0.021 Uiso calc R H C4A 1 0.09460(14) 0.5252(3) 0.18929(8) 0.0219(2) Uani d . C H7A 1 0.1764(20) 0.4300(23) 0.1960(2) 0.026 Uiso calc R H C5A 1 -0.0311(2) 0.3500(3) 0.19462(11) 0.0297(3) Uani d . C H8A 1 -0.0268(10) 0.2152(28) 0.1480(11) 0.060(5) Uiso calc R H H9A 1 -0.1186(13) 0.4473(16) 0.1825(13) 0.060(5) Uiso calc R H H10A 1 -0.0293(11) 0.2741(29) 0.2568(10) 0.060(5) Uiso calc R H C6A 1 0.0869(2) 0.6560(4) 0.09509(9) 0.0359(4) Uani d . C H11A 1 0.1667(15) 0.7661(29) 0.0917(4) 0.046(4) Uiso calc R H H12A 1 0.0017(15) 0.7536(28) 0.0872(5) 0.046(4) Uiso calc R H H13A 1 0.0875(17) 0.5307(19) 0.0469(7) 0.046(4) Uiso calc R H O1B 1 0.15366(9) 0.5422(2) 0.58519(6) 0.0173(2) Uani d . O O2B 1 0.23254(11) 0.1529(2) 0.61759(7) 0.0232(2) Uani d . O N1B 1 0.41686(11) 0.7347(2) 0.59968(7) 0.0182(2) Uani d . N H1B 1 0.3551(20) 0.8610(42) 0.6170(12) 0.017(4) Uiso d . H H2B 1 0.5045(31) 0.7744(57) 0.6082(18) 0.051(7) Uiso d . H H3B 1 0.4072(22) 0.7114(40) 0.5455(13) 0.021(4) Uiso d . H C1B 1 0.24727(12) 0.3874(2) 0.61392(7) 0.0145(2) Uani d . C C2B 1 0.38848(12) 0.4986(2) 0.65091(7) 0.0155(2) Uani d . C H4B 1 0.4560(17) 0.3879(28) 0.6433(2) 0.019 Uiso calc R H C3B 1 0.38734(14) 0.5656(3) 0.75359(8) 0.0224(2) Uani d . C H5B 1 0.4700(13) 0.6660(16) 0.7711(3) 0.027 Uiso calc R H H6B 1 0.3058(13) 0.6699(17) 0.7620(2) 0.027 Uiso calc R H C4B 1 0.3846(2) 0.3395(3) 0.81905(9) 0.0284(3) Uani d . C H7B 1 0.3173(17) 0.2318(27) 0.7970(6) 0.034 Uiso calc R H C5B 1 0.5249(2) 0.2016(4) 0.82503(11) 0.0378(4) Uani d . C H8B 1 0.5200(7) 0.0535(29) 0.8665(11) 0.053(4) Uiso calc R H H9B 1 0.5999(11) 0.3174(19) 0.8500(13) 0.053(4) Uiso calc R H H10B 1 0.5461(10) 0.1439(32) 0.7625(9) 0.053(4) Uiso calc R H C6B 1 0.3497(2) 0.4279(7) 0.91429(11) 0.0573(7) Uani d . C H11B 1 0.2620(16) 0.4997(39) 0.9105(3) 0.062(5) Uiso calc R H H12B 1 0.4149(17) 0.5451(32) 0.9361(7) 0.062(5) Uiso calc R H H13B 1 0.3512(20) 0.2923(24) 0.9539(7) 0.062(5) Uiso calc R H loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source O O 0.0106 0.0060 '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' 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' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag C2A N1A H1A 108.5(13) ? C2A N1A H2A 108.8(14) ? H1A N1A H2A 107.9(19) ? C2A N1A H3A 109.8(15) ? H1A N1A H3A 112.2(17) ? H2A N1A H3A 110.(2) ? O2A C1A O1A 124.66(11) yes O2A C1A C2A 118.03(10) yes O1A C1A C2A 117.27(9) yes N1A C2A C1A 109.16(8) yes N1A C2A C3A 107.48(9) yes C1A C2A C3A 111.96(9) yes N1A C2A H4A 109.40(6) ? C1A C2A H4A 109.40(6) ? C3A C2A H4A 109.40(6) ? C4A C3A C2A 116.13(9) yes C4A C3A H5A 108.25(6) ? C2A C3A H5A 108.25(6) ? C4A C3A H6A 108.25(7) ? C2A C3A H6A 108.25(6) ? H5A C3A H6A 107.4 ? C5A C4A C3A 111.31(12) yes C5A C4A C6A 109.56(11) yes C3A C4A C6A 109.19(12) yes C5A C4A H7A 108.91(8) ? C3A C4A H7A 108.91(6) ? C6A C4A H7A 108.91(9) ? C4A C5A H8A 109.47(8) ? C4A C5A H9A 109.47(8) ? H8A C5A H9A 109.5 ? C4A C5A H10A 109.47(7) ? H8A C5A H10A 109.5 ? H9A C5A H10A 109.5 ? C4A C6A H11A 109.47(9) ? C4A C6A H12A 109.47(9) ? H11A C6A H12A 109.5 ? C4A C6A H13A 109.47(9) ? H11A C6A H13A 109.5 ? H12A C6A H13A 109.5 ? C2B N1B H1B 108.9(13) ? C2B N1B H2B 110.1(19) ? H1B N1B H2B 114.(2) ? C2B N1B H3B 110.6(16) ? H1B N1B H3B 110.2(18) ? H2B N1B H3B 103.(2) ? O2B C1B O1B 125.45(11) yes O2B C1B C2B 117.75(10) yes O1B C1B C2B 116.75(10) yes N1B C2B C3B 107.77(10) yes N1B C2B C1B 109.62(8) yes C3B C2B C1B 111.14(10) yes N1B C2B H4B 109.43(7) ? C3B C2B H4B 109.43(7) ? C1B C2B H4B 109.43(6) ? C4B C3B C2B 115.07(11) yes C4B C3B H5B 108.50(7) ? C2B C3B H5B 108.50(7) ? C4B C3B H6B 108.50(8) ? C2B C3B H6B 108.50(7) ? H5B C3B H6B 107.5 ? C6B C4B C5B 110.30(12) yes C6B C4B C3B 109.76(17) yes C5B C4B C3B 110.87(13) yes C6B C4B H7B 108.62(13) ? C5B C4B H7B 108.62(10) ? C3B C4B H7B 108.62(7) ? C4B C5B H8B 109.47(10) ? C4B C5B H9B 109.47(10) ? H8B C5B H9B 109.5 ? C4B C5B H10B 109.47(8) ? H8B C5B H10B 109.5 ? H9B C5B H10B 109.5 ? C4B C6B H11B 109.47(10) ? C4B C6B H12B 109.47(13) ? H11B C6B H12B 109.5 ? C4B C6B H13B 109.47(14) ? H11B C6B H13B 109.5 ? H12B C6B H13B 109.5 ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag O1A C1A 1.2580(10) yes O2A C1A 1.2550(10) yes N1A C2A 1.4940(10) yes N1A H1A 0.88(2) yes N1A H2A 0.82(2) yes N1A H3A 0.85(2) yes C1A C2A 1.530(2) yes C2A C3A 1.5350(10) yes C2A H4A 0.95(2) ? C3A C4A 1.529(2) yes C3A H5A 0.996(14) ? C3A H6A 0.996(15) ? C4A C5A 1.525(2) yes C4A C6A 1.530(2) yes C4A H7A 0.93(2) ? C5A H8A 0.988(14) ? C5A H9A 0.988(14) ? C5A H10A 0.988(14) ? C6A H11A 0.965(14) ? C6A H12A 0.965(14) ? C6A H13A 0.965(14) ? O1B C1B 1.2630(10) yes O2B C1B 1.2520(10) yes N1B C2B 1.491(2) yes N1B H1B 0.94(2) yes N1B H2B 0.86(3) yes N1B H3B 0.80(2) yes C1B C2B 1.534(2) yes C2B C3B 1.533(2) yes C2B H4B 0.89(2) ? C3B C4B 1.531(2) yes C3B H5B 0.97(2) ? C3B H6B 0.971(15) ? C4B C6B 1.520(2) yes C4B C5B 1.524(3) yes C4B H7B 0.90(2) ? C5B H8B 0.993(14) ? C5B H9B 0.993(14) ? C5B H10B 0.993(14) ? C6B H11B 0.920(15) ? C6B H12B 0.920(15) ? C6B H13B 0.920(15) ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_publ_flag O2A C1A C2A N1A 155.41(10) ? O1A C1A C2A N1A -26.75(13) yes O2A C1A C2A C3A -85.72(12) ? O1A C1A C2A C3A 92.12(11) ? N1A C2A C3A C4A -176.81(10) yes C1A C2A C3A C4A 63.33(13) ? C2A C3A C4A C5A 64.63(13) yes C2A C3A C4A C6A -174.29(12) yes O2B C1B C2B N1B 150.15(11) ? O1B C1B C2B N1B -32.28(13) yes O2B C1B C2B C3B -90.82(13) ? O1B C1B C2B C3B 86.75(12) ? N1B C2B C3B C4B -170.01(11) yes C1B C2B C3B C4B 69.86(13) ? C2B C3B C4B C5B 71.00(15) yes C2B C3B C4B C6B -166.89(14) yes loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 ChemSpider 5880 2 PubChem 139055049