#------------------------------------------------------------------------------ #$Date: 2017-01-31 04:28:01 +0200 (Tue, 31 Jan 2017) $ #$Revision: 191135 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/31/10/2311089.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_2311089 loop_ _publ_author_name 'Hoser, Anna A.' 'Madsen, Anders \/O.' _publ_section_title ; Dynamic quantum crystallography: lattice-dynamical models refined against diffraction data. II. Applications to L-alanine, naphthalene and xylitol ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section A' _journal_page_first ; ; _journal_paper_doi 10.1107/S2053273316018994 _journal_volume 73 _journal_year 2017 _chemical_formula_sum 'C5 H12 O5' _chemical_formula_weight 152.15 _chemical_name_systematic ; ? ; _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 8.262 _cell_length_b 8.900 _cell_length_c 8.923 _cell_measurement_temperature 122(2) _cell_volume 656.124 _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _diffrn_ambient_temperature 122(2) _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.0317 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_number 9942 _diffrn_reflns_theta_full 59.96 _diffrn_reflns_theta_max 59.96 _diffrn_reflns_theta_min 3.23 _exptl_absorpt_coefficient_mu 0.139 _exptl_crystal_density_diffrn 1.540 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 328 _refine_diff_density_max 0.746 _refine_diff_density_min -0.627 _refine_diff_density_rms 0.060 _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.0(3) _refine_ls_extinction_coef 0.019(3) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method SHELXL _refine_ls_goodness_of_fit_ref 1.642 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 68 _refine_ls_number_reflns 9942 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.642 _refine_ls_R_factor_all 0.0387 _refine_ls_R_factor_gt 0.0325 _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^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0703 _refine_ls_wR_factor_ref 0.0712 _reflns_number_gt 8764 _reflns_number_total 9942 _reflns_threshold_expression >2sigma(I) _cod_data_source_file xylitol_10_TZP.cif _cod_data_source_block xylitol_10_TZP _cod_depositor_comments ; The following automatic conversions were performed: '_atom_site_symetry_multiplicity' tag replaced with '_atom_site_symmetry_multiplicity' tag as specified in the replacement file '/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/IUCr/lib/lists/replacement-tags.lst'. Automatic conversion script Id: cif_correct_tags 4268 2015-11-12 08:31:59Z antanas ; _cod_original_cell_volume 656.1 _cod_database_code 2311089 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' 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 O1 O 0.67865(4) 0.22867(3) 0.42190(3) 0.012 Uani 1 1 d O2 O 0.61489(3) 0.43632(3) 0.18272(3) 0.012 Uani 1 1 d O3 O 0.31817(3) 0.43090(3) 0.03991(3) 0.011 Uani 1 1 d O4 O 0.22906(3) 0.12959(3) 0.10813(3) 0.011 Uani 1 1 d O5 O -0.08882(3) 0.20497(3) 0.21645(3) 0.013 Uani 1 1 d C1 C 0.52437(4) 0.29381(4) 0.39063(4) 0.012 Uani 1 1 d C2 C 0.50066(4) 0.32281(4) 0.22437(4) 0.009 Uani 1 1 d C3 C 0.32767(4) 0.37544(4) 0.19010(4) 0.009 Uani 1 1 d C4 C 0.20075(4) 0.25175(4) 0.21018(4) 0.009 Uani 1 1 d C5 C 0.03185(4) 0.31480(4) 0.18555(4) 0.012 Uani 1 1 d H1A H 0.5086(12) 0.3900(11) 0.4486(9) 0.030 Uani 1 1 d H1B H 0.4441(12) 0.2226(11) 0.4326(10) 0.031 Uani 1 1 d H2 H 0.5250(10) 0.2340(10) 0.1627(10) 0.021 Uani 1 1 d H3 H 0.2983(10) 0.4552(9) 0.2633(9) 0.021 Uani 1 1 d H4 H 0.2041(10) 0.2142(10) 0.3077(9) 0.022 Uani 1 1 d H5B H 0.0234(11) 0.3477(11) 0.0823(10) 0.028 Uani 1 1 d H5A H 0.0066(11) 0.3957(10) 0.2573(12) 0.030 Uani 1 1 d H11 H 0.7374(10) 0.2367(10) 0.3460(10) 0.023 Uani 1 1 d H12 H 0.6498(10) 0.4164(10) 0.0921(9) 0.024 Uani 1 1 d H13 H 0.3339(10) 0.5279(9) 0.0447(9) 0.022 Uani 1 1 d H14 H 0.2717(11) 0.0626(9) 0.1612(10) 0.024 Uani 1 1 d H15 H -0.1219(11) 0.1660(10) 0.1370(10) 0.024 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 O1 0.01086 0.01543 0.01021 0.00104 -0.00117 0.00077 O2 0.01039 0.01423 0.01081 -0.00073 -0.00008 -0.00306 O3 0.01180 0.01190 0.00896 -0.00008 -0.00059 0.00018 O4 0.01216 0.01073 0.01143 -0.00090 -0.00174 0.00115 O5 0.00984 0.01636 0.01256 -0.00194 0.00133 -0.00282 C1 0.00984 0.01659 0.00887 0.00046 -0.00017 0.00055 C2 0.00830 0.01152 0.00844 -0.00063 -0.00075 -0.00069 C3 0.00819 0.01100 0.00839 -0.00101 -0.00037 -0.00037 C4 0.00820 0.01171 0.00843 -0.00029 -0.00031 -0.00061 C5 0.00832 0.01193 0.01445 -0.00146 0.00012 -0.00010 H1A 0.03636 0.03075 0.02308 -0.00932 -0.00455 0.01089 H1B 0.01871 0.04647 0.02824 0.01399 0.00103 -0.00712 H2 0.02223 0.01928 0.02282 -0.00551 -0.00014 0.00107 H3 0.02347 0.02082 0.01959 -0.00595 0.00088 0.00143 H4 0.02408 0.02863 0.01434 0.00311 -0.00067 -0.00264 H5B 0.02416 0.03285 0.02594 0.01095 -0.00347 -0.00090 H5A 0.02268 0.02453 0.04397 -0.01538 0.00263 0.00025 H11 0.01833 0.02873 0.02168 0.00289 0.00299 -0.00065 H12 0.02546 0.02771 0.01774 -0.00159 0.00568 -0.00479 H13 0.02683 0.01715 0.02103 0.00139 -0.00067 -0.00123 H14 0.02690 0.01943 0.02503 0.00336 -0.00263 0.00596 H15 0.02508 0.02488 0.02065 -0.00478 -0.00042 -0.00663 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' O O 0.0106 0.0060 '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 O1 C1 C2 112.03(3) O2 C2 C1 106.77(3) O2 C2 C3 110.30(3) C1 C2 C3 111.51(3) O3 C3 C4 108.68(2) O3 C3 C2 110.06(3) C4 C3 C2 113.27(3) O4 C4 C5 109.70(3) O4 C4 C3 110.99(3) C5 C4 C3 110.27(3) O5 C5 C4 111.20(3) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance O1 C1 1.4279(5) O2 C2 1.4315(4) O3 C3 1.4302(4) O4 C4 1.4373(4) O5 C5 1.4232(5) C1 C2 1.5185(5) C2 C3 1.5349(5) C3 C4 1.5309(5) C4 C5 1.5201(5)