#------------------------------------------------------------------------------
#$Date: 2022-03-02 05:20:08 +0200 (Wed, 02 Mar 2022) $
#$Revision: 273207 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/64/1566485.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_1566485
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         152.148
_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'
_symmetry_Int_Tables_number      19
_audit_creation_date             2021-09-24
_audit_creation_method
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_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    122.15
_cell_volume                     656.3(4)
_computing_cell_refinement       'Enraf-Nonius Express'
_computing_data_collection       'Enraf-Nonius Express'
_computing_data_reduction        'DREADD (Blessing, 1987)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      122.4
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 0.9860
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       'ω 2θ scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0171
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_Laue_measured_fraction_full 1.0000
_diffrn_reflns_Laue_measured_fraction_max 0.9860
_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 1.0000
_diffrn_reflns_point_group_measured_fraction_max 0.9860
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         59.94
_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    1.540
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             328.269
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.1278
_refine_diff_density_min         -0.1682
_refine_diff_density_rms         0.0292
_refine_ls_d_res_high            0.4106
_refine_ls_d_res_low             6.3015
_refine_ls_extinction_coef       0.0294(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   0.6735
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     200
_refine_ls_number_reflns         5407
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.6735
_refine_ls_R_factor_all          0.0154
_refine_ls_R_factor_gt           0.0123
_refine_ls_shift/su_max          -0.0006
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0205
_refine_ls_wR_factor_ref         0.0212
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              20
_reflns_limit_h_min              0
_reflns_limit_k_max              21
_reflns_limit_k_min              0
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                4932
_reflns_number_total             5407
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            fc5060.cif
_cod_data_source_block           Xy_NoSpherA2_B3LYP_tonto
_cod_original_sg_symbol_Hall     ' P 2ac 2ab'
_cod_database_code               1566485
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x+1/2,-y+1/2,-z
3 -x,y+1/2,-z+1/2
4 -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_refinement_flags_posn
O1 O 0.678519(14) 0.228801(14) 0.421647(13) 0.011915(16) Uani 1.000000 .
H11 H 0.7544(5) 0.2435(6) 0.3402(5) 0.0281(11) Uani 1.000000 .
O2 O 0.614771(13) 0.436037(14) 0.182501(13) 0.012166(16) Uani 1.000000 .
H12 H 0.6513(6) 0.4165(5) 0.0831(5) 0.0333(11) Uani 1.000000 .
O3 O 0.318162(15) 0.431198(13) 0.040154(12) 0.011740(16) Uani 1.000000 .
H13 H 0.3282(6) 0.5398(5) 0.0453(5) 0.0284(11) Uani 1.000000 .
O4 O 0.229118(14) 0.129566(13) 0.108497(13) 0.011513(16) Uani 1.000000 .
H14 H 0.2785(6) 0.0510(5) 0.1656(5) 0.0279(10) Uani 1.000000 .
O5 O -0.088684(14) 0.205122(15) 0.216066(14) 0.013258(17) Uani 1.000000 .
H15 H -0.1182(6) 0.1588(5) 0.1245(5) 0.0320(11) Uani 1.000000 .
C1 C 0.524604(17) 0.293777(18) 0.390589(16) 0.011043(19) Uani 1.000000 .
H1A H 0.5117(5) 0.4018(5) 0.4512(4) 0.0326(9) Uani 1.000000 .
H1B H 0.4334(5) 0.2171(5) 0.4328(4) 0.0327(10) Uani 1.000000 .
C2 C 0.500673(16) 0.322880(16) 0.224429(15) 0.009245(16) Uani 1.000000 .
H2 H 0.5263(4) 0.2185(4) 0.1623(4) 0.0218(8) Uani 1.000000 .
C3 C 0.327688(16) 0.375477(16) 0.189856(15) 0.009326(16) Uani 1.000000 .
H3 H 0.2972(4) 0.4671(4) 0.2674(4) 0.0240(8) Uani 1.000000 .
C4 C 0.200816(15) 0.251738(16) 0.210085(15) 0.009386(17) Uani 1.000000 .
H4 H 0.2067(5) 0.2101(4) 0.3249(4) 0.0268(8) Uani 1.000000 .
C5 C 0.031843(17) 0.314798(17) 0.185561(19) 0.01193(2) Uani 1.000000 .
H5A H 0.0130(5) 0.4096(4) 0.2616(5) 0.0350(10) Uani 1.000000 .
H5B H 0.0207(5) 0.3561(5) 0.0714(4) 0.0328(9) Uani 1.000000 .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
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
C1 O1 H11 112.2(3) . . ?
C2 O2 H12 108.9(3) . . ?
C3 O3 H13 107.3(3) . . ?
C4 O4 H14 106.7(3) . . ?
C5 O5 H15 108.3(3) . . ?
H1A C1 O1 110.1(2) . . ?
H1B C1 O1 107.3(2) . . ?
H1B C1 H1A 108.1(3) . . ?
C2 C1 O1 112.063(11) . . ?
C2 C1 H1A 108.4(2) . . ?
C2 C1 H1B 110.8(2) . . ?
C1 C2 O2 106.852(11) . . ?
H2 C2 O2 109.62(18) . . ?
H2 C2 C1 108.80(19) . . ?
C3 C2 O2 110.284(12) . . ?
C3 C2 C1 111.686(11) . . ?
C3 C2 H2 109.54(19) . . ?
C2 C3 O3 110.204(11) . . ?
H3 C3 O3 108.58(19) . . ?
H3 C3 C2 108.24(19) . . ?
C4 C3 O3 108.817(11) . . ?
C4 C3 C2 113.232(11) . . ?
C4 C3 H3 107.64(19) . . ?
C3 C4 O4 111.041(11) . . ?
H4 C4 O4 109.2(2) . . ?
H4 C4 C3 108.9(2) . . ?
C5 C4 O4 109.786(11) . . ?
C5 C4 C3 110.258(12) . . ?
C5 C4 H4 107.6(2) . . ?
C4 C5 O5 111.253(13) . . ?
H5A C5 O5 108.1(2) . . ?
H5A C5 C4 109.0(2) . . ?
H5B C5 O5 110.7(2) . . ?
H5B C5 C4 109.7(2) . . ?
H5B C5 H5A 108.0(4) . . ?
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
O1 H11 0.969(4) . ?
O1 C1 1.4245(6) . ?
O2 H12 0.953(4) . ?
O2 C2 1.4295(4) . ?
O3 H13 0.972(4) . ?
O3 C3 1.4270(3) . ?
O4 H14 0.957(4) . ?
O4 C4 1.4349(3) . ?
O5 H15 0.947(5) . ?
O5 C5 1.4210(4) . ?
C1 H1A 1.108(4) . ?
C1 H1B 1.084(4) . ?
C1 C2 1.5179(3) . ?
C2 H2 1.102(3) . ?
C2 C3 1.5356(7) . ?
C3 H3 1.099(3) . ?
C3 C4 1.5313(4) . ?
C4 H4 1.090(3) . ?
C4 C5 1.5208(7) . ?
C5 H5A 1.094(4) . ?
C5 H5B 1.087(4) . ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 O2 -65.991(13) . . . . ?
O1 C1 C2 C3 173.327(12) . . . . ?
O2 C2 C3 O3 49.372(12) . . . . ?
O2 C2 C3 C4 171.511(10) . . . . ?
O3 C3 C2 C1 168.030(11) . . . . ?
O3 C3 C4 O4 60.525(12) . . . . ?
O3 C3 C4 C5 -61.384(12) . . . . ?
O4 C4 C3 C2 -62.385(12) . . . . ?
O4 C4 C5 O5 62.266(13) . . . . ?
O5 C5 C4 C3 -175.085(11) . . . . ?
C1 C2 C3 C4 -69.831(12) . . . . ?
C2 C3 C4 C5 175.705(12) . . . . ?
