#------------------------------------------------------------------------------ #$Date: 2018-08-07 19:19:09 +0300 (Tue, 07 Aug 2018) $ #$Revision: 209450 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/05/00/7050084.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_7050084 loop_ _publ_author_name 'Wilson, Chick C.' 'Myles, Dean' 'Ghosh, Minakshi' 'Johnson, Louise N.' 'Wang, Wenging' _publ_section_title ; Neutron diffraction investigations of l- and d-alanine at different temperatures: the search for structural evidence for parity violation ; _journal_issue 10 _journal_name_full 'New Journal of Chemistry' _journal_page_first 1318 _journal_paper_doi 10.1039/b419295h _journal_volume 29 _journal_year 2005 _chemical_formula_sum 'C3 H7 N O2' _chemical_formula_weight 89.00 _space_group_IT_number 19 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _atom_sites_solution_hydrogens difmap _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_formula_units_Z 4 _cell_length_a 5.940(3) _cell_length_b 12.274(5) _cell_length_c 5.806(3) _cell_measurement_reflns_used 25 _cell_measurement_temperature 60(1) _cell_volume 423.3(4) _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _diffrn_ambient_temperature 60(1) _diffrn_measurement_device SXD _diffrn_measurement_method 'time-of-flight LAUE diffraction' _diffrn_radiation_monochromator none _diffrn_radiation_probe neutron _diffrn_radiation_source 'ISIS spallation source' _diffrn_radiation_type neutron _diffrn_radiation_wavelength 0.5-5.0 _diffrn_reflns_av_R_equivalents 0.059 _diffrn_reflns_av_sigmaI/netI 0.0365 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 5263 _diffrn_reflns_theta_max 78.39 _diffrn_reflns_theta_min 7.64 _exptl_absorpt_coefficient_mu '2.610, at 1 Angstrom' _exptl_absorpt_correction_T_max 0.64 _exptl_absorpt_correction_T_min 0.10 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details ; The linear absorption coefficient is wavelength dependent and it is calculated as: mu = 1.34 + 1.27 * lambda [cm^-1] ; _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.397 _exptl_crystal_density_method 'not measured' _exptl_crystal_description 'irregular prism' _exptl_crystal_F_000 5.87 _exptl_crystal_size_max 5.0 _exptl_crystal_size_mid 3.0 _exptl_crystal_size_min 2.0 _refine_diff_density_max 0.463 _refine_diff_density_min -0.246 _refine_diff_density_rms 0.050 _refine_ls_extinction_coef 0.470 _refine_ls_extinction_method 'Becker-Coppens Lorentzian model' _refine_ls_goodness_of_fit_ref 1.315 _refine_ls_hydrogen_treatment refall _refine_ls_matrix_type full _refine_ls_number_parameters 118 _refine_ls_number_reflns 2023 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.315 _refine_ls_R_factor_all 0.0588 _refine_ls_R_factor_gt 0.0588 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1499 _refine_ls_wR_factor_ref 0.1499 _reflns_number_gt 2023 _reflns_number_total 2023 _reflns_threshold_expression >2sigma(I) _cod_data_source_file b419295h.txt _cod_data_source_block lala60k _cod_depositor_comments ; Adding quotes around the values of the _atom_type_scat_source data item. Antanas Vaitkus, 2018-08-07 ; _cod_original_cell_volume 423.30 _cod_original_sg_symbol_H-M P212121 _cod_database_code 7050084 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' '-x+1/2, -y, z+1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group H2 H -0.5750(5) 0.2478(2) -0.6620(5) 0.0199(4) Uani 1 1 d . . . H6 H -0.2207(4) 0.1919(3) -0.7908(6) 0.0216(4) Uani 1 1 d . . . H4 H -0.4165(4) 0.1489(2) -0.9856(5) 0.0197(4) Uani 1 1 d . . . O2 O -0.55915(17) 0.18406(10) -0.23890(19) 0.00970(13) Uani 1 1 d . . . N1 N -0.35276(9) 0.13758(6) -0.81688(11) 0.00841(9) Uani 1 1 d . . . C2 C -0.53336(12) 0.16103(7) -0.64575(16) 0.00752(11) Uani 1 1 d . . . C1 C -0.44574(12) 0.14073(8) -0.40024(14) 0.00724(10) Uani 1 1 d . . . H7 H -0.8073(5) 0.1106(3) -0.8688(7) 0.0276(6) Uani 1 1 d . . . H5 H -0.8710(4) 0.1043(3) -0.5675(7) 0.0269(6) Uani 1 1 d . . . C3 C -0.73975(14) 0.09067(9) -0.69676(18) 0.01023(12) Uani 1 1 d . . . H1 H -0.2944(5) 0.0576(2) -0.8032(6) 0.0228(5) Uani 1 1 d . . . O1 O -0.27342(16) 0.08368(10) -0.3752(2) 0.00972(13) Uani 1 1 d . . . H3 H -0.6957(6) 0.0039(3) -0.6949(8) 0.0285(6) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 H2 0.0249(8) 0.0139(9) 0.0209(11) 0.0024(6) 0.0006(8) 0.0045(7) H6 0.0164(6) 0.0256(13) 0.0228(12) -0.0021(8) 0.0006(7) -0.0052(7) H4 0.0214(7) 0.0244(12) 0.0134(9) 0.0001(6) -0.0007(6) 0.0011(7) O2 0.0110(2) 0.0120(4) 0.0061(3) -0.0005(2) 0.0005(2) 0.0022(2) N1 0.00880(13) 0.0096(2) 0.0068(2) 0.00008(13) 0.00041(12) 0.00037(14) C2 0.00819(17) 0.0077(3) 0.0066(3) 0.00008(16) -0.00034(16) 0.00054(17) C1 0.00850(16) 0.0072(3) 0.0060(3) -0.00022(15) -0.00035(15) 0.00038(19) H7 0.0265(10) 0.0366(18) 0.0197(15) 0.0017(10) -0.0090(9) -0.0046(10) H5 0.0187(7) 0.0348(18) 0.0273(16) -0.0041(10) 0.0064(8) -0.0023(9) C3 0.00933(19) 0.0127(4) 0.0087(3) -0.00033(19) -0.00091(19) -0.0019(2) H1 0.0226(8) 0.0186(12) 0.0272(15) 0.0013(8) 0.0037(8) 0.0050(8) O1 0.0102(2) 0.0107(4) 0.0083(4) 0.0011(2) -0.0011(2) 0.0027(2) H3 0.0319(12) 0.0161(13) 0.0375(19) 0.0009(10) -0.0035(13) -0.0015(10) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_length_neutron _atom_type_scat_source C C 6.646 'International Tables Vol C Table 4.4.4.1' H H -3.739 'International Tables Vol C Table 4.4.4.1' N N 9.360 'International Tables Vol C Table 4.4.4.1' O O 5.803 'International Tables Vol C Table 4.4.4.1' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C2 N1 H6 108.79(18) . . ? C2 N1 H4 109.50(15) . . ? H6 N1 H4 108.6(2) . . ? C2 N1 H1 111.72(18) . . ? H6 N1 H1 109.9(3) . . ? H4 N1 H1 108.2(3) . . ? N1 C2 C3 109.82(7) . . ? N1 C2 C1 110.06(6) . . ? C3 C2 C1 111.07(8) . . ? N1 C2 H2 107.00(16) . . ? C3 C2 H2 110.52(17) . . ? C1 C2 H2 108.27(17) . . ? O1 C1 O2 125.70(10) . . ? O1 C1 C2 118.44(9) . . ? O2 C1 C2 115.86(8) . . ? C2 C3 H7 110.0(2) . . ? C2 C3 H5 110.6(2) . . ? H7 C3 H5 109.1(3) . . ? C2 C3 H3 110.82(19) . . ? H7 C3 H3 108.1(3) . . ? H5 C3 H3 108.1(3) . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag O2 C1 1.2704(13) . ? N1 C2 1.4903(11) . ? N1 H6 1.040(3) . ? N1 H4 1.059(3) . ? N1 H1 1.045(3) . ? C2 C3 1.5285(12) . ? C2 C1 1.5378(12) . ? C2 H2 1.097(3) . ? C1 O1 1.2486(13) . ? C3 H7 1.104(4) . ? C3 H5 1.095(3) . ? C3 H3 1.097(4) . ? loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 ChemSpider 5735