#------------------------------------------------------------------------------
#$Date: 2022-03-02 05:20:08 +0200 (Wed, 02 Mar 2022) $
#$Revision: 273207 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/64/1566491.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_1566491
loop_
_publ_author_name
'Ruth, Paul Niklas'
'Herbst-Irmer, Regine'
'Stalke, Dietmar'
_publ_section_title
;
 Hirshfeld atom refinement based on projector augmented wave densities
 with periodic boundary conditions
;
_journal_issue                   2
_journal_name_full               IUCrJ
_journal_page_first              286
_journal_page_last               297
_journal_paper_doi               10.1107/S2052252522001385
_journal_volume                  9
_journal_year                    2022
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C5 H12 O5'
_chemical_formula_sum            'C5 H12 O5'
_chemical_formula_weight         152.15
_chemical_melting_point          366
_chemical_name_common            xylitol
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           'xHARPY 0.1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.264(4)
_cell_length_b                   8.901(2)
_cell_length_c                   8.9223(14)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    122.4(5)
_cell_volume                     656.3(4)
_computing_cell_refinement       'Enraf-Nonius Express'
_computing_data_collection       'Enraf-Nonius Express'
_computing_data_reduction        'DREADD (Blessing, 1987)'
_computing_publication_material  'xHARPY 0.1'
_computing_structure_refinement  'xHARPY 0.1'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      122.4(5)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       'ω 2θ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0171
_diffrn_reflns_Laue_measured_fraction_full 1.0
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            33102
_diffrn_reflns_point_group_measured_fraction_full 0.601
_diffrn_reflns_point_group_measured_fraction_max 0.544
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         59.940
_diffrn_reflns_theta_min         3.23
_exptl_absorpt_coefficient_mu    0.139
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.54
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             328
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.1522
_refine_diff_density_min         -0.1589
_refine_diff_density_rms         0.0305
_refine_ls_extinction_coef       0.0227(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.709
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         5407
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0161
_refine_ls_R_factor_gt           0.0129
_refine_ls_shift/su_max          0.0
_refine_ls_shift/su_mean         0.0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/[σ²(Fo²)]
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0217
_refine_ls_wR_factor_ref         0.0224
_reflns_Friedel_coverage         0.0
_reflns_Friedel_fraction_full    0.0
_reflns_Friedel_fraction_max     0.0
_reflns_number_gt                4931
_reflns_number_total             5407
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            fc5060.cif
_cod_data_source_block           Xy_xHARPy_BLYP
_cod_database_code               1566491
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -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_site_symmetry_order
O1 O 0.678494(15) 0.228796(15) 0.421680(14) 0.011960(17) Uani 1.0 1
H11 H 0.7539(6) 0.2431(6) 0.3404(6) 0.0278(12) Uani 1.0 1
O2 O 0.614774(14) 0.436055(15) 0.182531(14) 0.012210(17) Uani 1.0 1
H12 H 0.6517(6) 0.4163(6) 0.0839(6) 0.0333(12) Uani 1.0 1
O3 O 0.318151(16) 0.431150(14) 0.040150(13) 0.011767(16) Uani 1.0 1
H13 H 0.3280(6) 0.5400(6) 0.0460(5) 0.0274(11) Uani 1.0 1
O4 O 0.229106(15) 0.129588(14) 0.108478(14) 0.011543(16) Uani 1.0 1
H14 H 0.2783(6) 0.0519(5) 0.1660(6) 0.0281(11) Uani 1.0 1
O5 O -0.088672(15) 0.205121(16) 0.216122(15) 0.013308(18) Uani 1.0 1
H15 H -0.1191(7) 0.1591(6) 0.1249(6) 0.0320(12) Uani 1.0 1
C1 C 0.524604(18) 0.293785(19) 0.390586(17) 0.010844(20) Uani 1.0 1
H1A H 0.5115(5) 0.4018(5) 0.4515(4) 0.0307(10) Uani 1.0 1
H1B H 0.4334(5) 0.2166(5) 0.4327(5) 0.0323(10) Uani 1.0 1
C2 C 0.500677(17) 0.322886(17) 0.224433(16) 0.009042(17) Uani 1.0 1
H2 H 0.5261(5) 0.2186(4) 0.1621(4) 0.0210(8) Uani 1.0 1
C3 C 0.327681(17) 0.375479(17) 0.189856(16) 0.009124(17) Uani 1.0 1
H3 H 0.2973(5) 0.4669(4) 0.2670(4) 0.0228(8) Uani 1.0 1
C4 C 0.200814(16) 0.251742(17) 0.210083(16) 0.009182(18) Uani 1.0 1
H4 H 0.2068(5) 0.2102(5) 0.3250(4) 0.0265(9) Uani 1.0 1
C5 C 0.031838(18) 0.314790(18) 0.185568(20) 0.01173(2) Uani 1.0 1
H5A H 0.0132(5) 0.4095(5) 0.2616(6) 0.0334(10) Uani 1.0 1
H5B H 0.0210(5) 0.3556(5) 0.0717(5) 0.0314(10) Uani 1.0 1
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 'HAR in xHARPy 0.1'
H H 0.0000 0.0000 'HAR in xHARPy 0.1'
O O 0.0106 0.0060 'HAR in xHARPy 0.1'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C1 O1 H11 112.1(3)
C2 O2 H12 108.9(3)
C3 O3 H13 106.9(3)
C4 O4 H14 106.2(3)
C5 O5 H15 108.6(3)
O1 C1 C2 112.077(12)
O1 C1 H1A 110.1(2)
C2 C1 H1A 108.5(2)
O1 C1 H1B 107.2(2)
C2 C1 H1B 110.8(2)
H1A C1 H1B 108.1(3)
O2 C2 C1 106.843(15)
O2 C2 C3 110.29(3)
C1 C2 C3 111.686(12)
O2 C2 H2 109.60(20)
C1 C2 H2 108.9(2)
C3 C2 H2 109.4(2)
O3 C3 C4 108.803(14)
O3 C3 C2 110.202(13)
C4 C3 C2 113.23(3)
O3 C3 H3 108.5(2)
C4 C3 H3 107.6(2)
C2 C3 H3 108.3(2)
O4 C4 C5 109.779(13)
O4 C4 C3 111.039(19)
C5 C4 C3 110.26(3)
O4 C4 H4 109.3(2)
C5 C4 H4 107.6(2)
C3 C4 H4 108.9(2)
O5 C5 C4 111.25(3)
O5 C5 H5A 108.2(3)
C4 C5 H5A 109.0(2)
O5 C5 H5B 110.6(2)
C4 C5 H5B 109.6(2)
H5A C5 H5B 108.2(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O1 C1 1.4244(6)
O1 H11 0.965(5)
O2 C2 1.4295(4)
O2 H12 0.948(5)
O3 C3 1.4269(3)
O3 H13 0.973(5)
O4 C4 1.4348(3)
O4 H14 0.952(5)
O5 C5 1.4209(4)
O5 H15 0.946(5)
C1 C2 1.5179(3)
C1 H1A 1.110(4)
C1 H1B 1.087(4)
C2 C3 1.5356(7)
C2 H2 1.102(4)
C3 C4 1.5313(4)
C3 H3 1.095(4)
C4 C5 1.5208(7)
C4 H4 1.091(4)
C5 H5A 1.093(4)
C5 H5B 1.083(4)
