  
data_xylitol 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C5 H12 O5' 
_chemical_formula_weight          152.15 
 
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'C'  'C'   0.0000   0.0000 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'O'  'O'   0.0000   0.0000 
 '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' 
 
_symmetry_cell_setting            ? 
_symmetry_space_group_name_H-M    ? 
 
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' 
 
_cell_length_a                    8.262 
_cell_length_b                    8.900 
_cell_length_c                    8.923 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 90.00 
_cell_volume                      656.1 
_cell_formula_units_Z             4 
_cell_measurement_temperature     122(2) 
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 
 
_exptl_crystal_description        ? 
_exptl_crystal_colour             ? 
_exptl_crystal_size_max           ? 
_exptl_crystal_size_mid           ? 
_exptl_crystal_size_min           ? 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.540 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              69 
_exptl_absorpt_coefficient_mu     0.000 
_exptl_absorpt_correction_type    ? 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 
_exptl_absorpt_process_details    ? 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       122(2) 
_diffrn_radiation_wavelength      0.83950 
_diffrn_radiation_type            ? 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   ? 
_diffrn_measurement_method        ? 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             2888 
_diffrn_reflns_av_R_equivalents   0.0282 
_diffrn_reflns_av_sigmaI/netI     0.0464 
_diffrn_reflns_limit_h_min        -13 
_diffrn_reflns_limit_h_max        3 
_diffrn_reflns_limit_k_min        -3 
_diffrn_reflns_limit_k_max        15 
_diffrn_reflns_limit_l_min        -15 
_diffrn_reflns_limit_l_max        10 
_diffrn_reflns_theta_min          3.82 
_diffrn_reflns_theta_max          45.31 
_reflns_number_total              2535 
_reflns_number_gt                 2440 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        ? 
_computing_cell_refinement        ? 
_computing_data_reduction         ? 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     ? 
_computing_publication_material   ? 
 
_refine_special_details 
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
; 
 
_refine_ls_structure_factor_coef  Fsqd  
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc  
_refine_ls_weighting_details 
 'calc w=1/[σ²(Fo²)+(0.0399P)²+3.2364P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     mixed 
_refine_ls_extinction_method      SHELXL 
_refine_ls_extinction_coef        0.203(6) 
_refine_ls_extinction_expression 
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^' 
_refine_ls_abs_structure_details 
 'Flack H D (1983), Acta Cryst. A39, 876-881' 
_refine_ls_abs_structure_Flack    0(10) 
_refine_ls_number_reflns          2535 
_refine_ls_number_parameters      200 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0415 
_refine_ls_R_factor_gt            0.0387 
_refine_ls_wR_factor_ref          0.0846 
_refine_ls_wR_factor_gt           0.0833 
_refine_ls_goodness_of_fit_ref    0.968 
_refine_ls_restrained_S_all       0.968 
_refine_ls_shift/su_max           0.000 
_refine_ls_shift/su_mean          0.000 
 
loop_ 
 _atom_site_label 
 _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_type_symbol 
C1 0.52454(12) 0.29375(11) 0.39059(11) 0.00935(16) Uint 1 C
C2 0.50056(11) 0.32284(11) 0.22445(10) 0.00758(15) Uint 1 C
C3 0.32769(11) 0.37542(11) 0.18975(11) 0.00789(15) Uint 1 C
C4 0.20081(11) 0.25186(11) 0.20995(10) 0.00777(15) Uint 1 C
C5 0.03185(11) 0.31490(11) 0.18586(12) 0.01029(16) Uint 1 C
O1 0.67834(14) 0.22881(13) 0.42184(13) 0.00999(18) Uint 1 O
O2 0.61460(13) 0.43593(13) 0.18262(13) 0.01006(18) Uint 1 O
O3 0.31827(14) 0.43125(13) 0.04005(13) 0.00985(18) Uint 1 O
O4 0.22895(14) 0.12963(13) 0.10831(14) 0.00983(18) Uint 1 O
O5 -0.08875(14) 0.20499(14) 0.21625(13) 0.01145(19) Uint 1 O
H1A 0.5132(4) 0.4015(3) 0.4519(3) 0.0279(5) Uint 1 H
H1B 0.4320(3) 0.2169(4) 0.4336(3) 0.0279(5) Uint 1 H
H2 0.5261(3) 0.2190(3) 0.1612(3) 0.0207(4) Uint 1 H 
H3 0.2980(3) 0.4678(3) 0.2682(3) 0.0199(4) Uint 1 H 
H4 0.2072(3) 0.2095(3) 0.3258(3) 0.0213(4) Uint 1 H 
H5B 0.0196(3) 0.3566(3) 0.0698(3) 0.0275(5) Uint 1 H
H5A 0.0133(3) 0.4103(3) 0.2616(4) 0.0311(6) Uint 1 H
H11 0.7557(3) 0.2431(3) 0.3377(3) 0.0216(4) Uint 1 H
H12 0.6521(3) 0.4161(3) 0.0807(3) 0.0246(5) Uint 1 H
H13 0.3266(3) 0.5418(3) 0.0451(3) 0.0223(4) Uint 1 H
H14 0.2766(3) 0.0491(3) 0.1669(3) 0.0248(5) Uint 1 H
H15 -0.1183(3) 0.1570(3) 0.1210(3) 0.0237(4) Uint 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
 _atom_site_internal_U_11
 _atom_site_internal_U_22
 _atom_site_internal_U_33
 _atom_site_internal_U_12
 _atom_site_internal_U_13
 _atom_site_internal_U_23
C1 0.0079(3) 0.0134(4) 0.0068(3) 0.0004(3) 0.0005(3) -0.0002(3) 		0.00210  0.00128  0.00187 -0.00017 -0.00017  0.00004 
C2 0.0076(3) 0.0087(3) 0.0064(3) -0.0001(2) -0.0001(3) -0.0010(3) 		0.00180  0.00191  0.00179  0.00003 -0.00028  0.00037 
C3 0.0076(3) 0.0090(3) 0.0071(3) 0.0002(3) -0.0002(3) -0.0008(3) 		0.00151  0.00190  0.00183 -0.00015 -0.00011  0.00013 
C4 0.0072(3) 0.0100(3) 0.0061(3) 0.0000(3) -0.0005(3) -0.0007(3) 		0.00155  0.00199  0.00218 -0.00015  0.00011  0.00017 
C5 0.0076(3) 0.0108(3) 0.0125(4) 0.0008(3) 0.0000(3) -0.0014(3) 		0.00200  0.00164  0.00355 -0.00003  0.00012  0.00068 
O1 0.0085(4) 0.0138(4) 0.0077(4) 0.0011(3) -0.0003(3) 0.0004(3) 		0.00228  0.00337  0.00269  0.00061 -0.00020  0.00044 
O2 0.0096(4) 0.0120(4) 0.0086(4) -0.0029(3) -0.0001(3) -0.0007(4) 		0.00242  0.00310  0.00234 -0.00071  0.00018  0.00056 
O3 0.0120(4) 0.0110(4) 0.0066(4) 0.0004(3) -0.0001(3) 0.0007(3) 		0.00295  0.00226  0.00188  0.00004 -0.00031  0.00038 
O4 0.0106(4) 0.0096(4) 0.0093(4) 0.0015(3) -0.0018(4) -0.0016(4) 		0.00325  0.00243  0.00315  0.00024  0.00026 -0.00056 
O5 0.0078(4) 0.0156(4) 0.0110(4) -0.0016(3) 0.0017(3) -0.0015(4) 		0.00204  0.00166  0.00247 -0.00020  0.00005  0.00055 
H1A 0.0321(12) 0.0266(11) 0.0249(11) 0.0081(9) -0.0033(10) -0.0117(9)	 	0.01776  0.00935  0.01480  0.00199 -0.00125 -0.00469
H1B 0.0181(9) 0.0383(14) 0.0272(11) -0.0067(9) 0.0025(9) 0.0117(10) 		0.01079  0.01301  0.01592 -0.00398  0.00125  0.00390
H2 0.0207(9) 0.0187(8) 0.0226(10) 0.0008(7) 0.0012(8) -0.0072(8) 		0.01567  0.00957  0.01318  0.00125  0.00072 -0.00356
H3 0.0222(9) 0.0184(8) 0.0190(9) 0.0017(7) -0.0011(8) -0.0067(8) 		0.01498  0.01091  0.01160  0.00133  0.00101 -0.00384
H4 0.0232(9) 0.0271(10) 0.0136(8) -0.0005(8) -0.0009(7) 0.0047(8) 		0.01518  0.01435  0.00795  0.00002 -0.00003  0.00266
H5B 0.0237(10) 0.0317(12) 0.0272(11) -0.0006(9) -0.0046(9) 0.0122(10) 		0.01630  0.02129  0.01191 -0.00156 -0.00115  0.00831
H5A 0.0234(10) 0.0254(10) 0.0444(16) 0.0021(9) 0.0035(11) -0.0180(11) 		0.01527  0.01050  0.02218  0.00026  0.00189 -0.00687
H11 0.0163(8) 0.0299(10) 0.0187(9) -0.0011(8) 0.0037(7) 0.0032(9) 		0.01120  0.01861  0.01229  0.00018  0.00388  0.00237
H12 0.0256(10) 0.0286(11) 0.0195(10) -0.0046(9) 0.0061(9) -0.0015(9) 		0.02081  0.01878  0.00941 -0.00537  0.00586 -0.00214
H13 0.0301(11) 0.0157(8) 0.0212(9) -0.0006(8) 0.0007(9) 0.0023(8) 		0.02053  0.00732  0.01366 -0.00079 -0.00034  0.00113
H14 0.0307(11) 0.0179(9) 0.0256(11) 0.0085(8) -0.0037(10) 0.0020(8) 		0.02272  0.01078  0.01477  0.00599 -0.00185  0.00204
H15 0.0245(10) 0.0264(10) 0.0203(9) -0.0061(8) 0.0000(8) -0.0077(9) 		0.01844  0.01591  0.01024 -0.00590 -0.00118 -0.00341
_shade_no_int_non-H 'no'
#END
