#------------------------------------------------------------------------------
#$Date: 2025-10-03 03:22:30 +0200 (Fri 03 de Oct de 2025) $
#$Revision: 302349 $
#$URL: svn://www.crystallography.net/cod/cif/7/25/09/7250938.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_7250938
loop_
_publ_author_name
'Wu, Qingfeng'
'Li, chuchu'
'Li, Xintong'
'Xiao, Yuting'
'Ding, Qin'
'Zhou, Qing'
_publ_section_title
;
 Photoluminescence and mechanism insights of isomers D- (-)-Arabinose and
 L-(+)-Arabinose crystals
;
_journal_name_full               'Physical Chemistry Chemical Physics'
_journal_paper_doi               10.1039/D5CP03220B
_journal_year                    2025
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C5 H10 O5'
_chemical_formula_sum            'C5 H10 O5'
_chemical_formula_weight         150.13
_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   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2025-01-09
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-01-11 deposited with the CCDC.	2025-09-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.8396(3)
_cell_length_b                   6.5160(3)
_cell_length_c                   19.4563(12)
_cell_measurement_reflns_used    2057
_cell_measurement_temperature    299.44(10)
_cell_measurement_theta_max      28.9500
_cell_measurement_theta_min      2.0790
_cell_volume                     613.55(6)
_computing_cell_refinement       'CrysAlisPro 1.171.41.64a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.64a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.64a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      299.44(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -43.00  20.00   0.50    0.10    --  -11.46  96.00 -88.00  126
  2  ω    -41.00  -5.00   0.50    0.10    --   10.36 -82.00  54.00   72
  3  ω     13.00  47.00   0.50    0.10    --   10.36 -82.00  54.00   68
  4  ω    -25.00  31.00   0.50    0.10    --  -11.46 -96.00 162.00  112
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1093827000
_diffrn_orient_matrix_UB_12      -0.0402255000
_diffrn_orient_matrix_UB_13      -0.0202367000
_diffrn_orient_matrix_UB_21      0.0829386000
_diffrn_orient_matrix_UB_22      0.0859084000
_diffrn_orient_matrix_UB_23      0.0086065000
_diffrn_orient_matrix_UB_31      0.0512431000
_diffrn_orient_matrix_UB_32      -0.0533297000
_diffrn_orient_matrix_UB_33      0.0291020000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            2748
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.108
_diffrn_reflns_theta_max         25.108
_diffrn_reflns_theta_min         2.093
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.147
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.64a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_description       block
_exptl_crystal_F_000             320
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.128
_refine_diff_density_min         -0.167
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details
;
 Flack x determined using 372 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -1.5(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     95
_refine_ls_number_reflns         1091
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0312
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0397P)²+0.0598P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0738
_refine_ls_wR_factor_ref         0.0759
_reflns_Friedel_coverage         0.616
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                1006
_reflns_number_total             1091
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5cp03220b3.cif
_cod_data_source_block           lxp-d-300k
_cod_database_code               7250938
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.30
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C3(H3A), C4(H4A), C2(H2), C5(H5A)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B)
2.c Idealised tetrahedral OH refined as rotating group:
 O3(H3), O4(H4), O5(H5), O1(H1)
;
_shelx_res_file
;
TITL lxp-d-300k_a.res in P2(1)2(1)2(1)
    lxp-d-300k.res
    created by SHELXL-2018/3 at 11:32:57 on 09-Jan-2025
REM Old TITL LXP-D-300K in P2(1)2(1)2(1)
REM SHELXT solution in P2(1)2(1)2(1)
REM R1 0.132, Rweak 0.059, Alpha 0.001, Orientation as input
REM Flack x = -0.872 ( 0.785 ) from Parsons' quotients
REM Formula found by SHELXT: C5 N O4
CELL 0.71073 4.8396 6.516 19.4563 90 90 90
ZERR 4 0.0003 0.0003 0.0012 0 0 0
LATT -1
SYMM 0.5-X,-Y,0.5+Z
SYMM -X,0.5+Y,0.5-Z
SYMM 0.5+X,0.5-Y,-Z
SFAC C H O
UNIT 20 40 20

L.S. 10
PLAN  5
TEMP 26
CONF
BOND $H
list 4
MORE -1
fmap 2
acta 52
SHEL 999 0.837
REM <olex2.extras>
REM <HklSrc "%.\\LXP-D-300K.hkl">
REM </olex2.extras>

WGHT    0.039700    0.059800
FVAR       1.13235
O3    3    0.420300    0.187144    0.409561    11.00000    0.03394    0.04295 =
         0.02584    0.00461    0.00468   -0.00662
AFIX 147
H3    2    0.368129    0.136151    0.445841    11.00000   -1.50000
AFIX   0
O2    3    0.712952    0.424435    0.462969    11.00000    0.04029    0.03441 =
         0.02183   -0.00190   -0.00585    0.00523
O4    3    0.769780    0.144915    0.301973    11.00000    0.03371    0.04360 =
         0.03166   -0.01340    0.00804   -0.00646
AFIX 147
H4    2    0.906602    0.136782    0.277263    11.00000   -1.50000
AFIX   0
O5    3    0.738358    0.560837    0.254615    11.00000    0.03216    0.07520 =
         0.02966    0.02575   -0.00154   -0.00840
AFIX 147
H5    2    0.609023    0.588173    0.228973    11.00000   -1.50000
AFIX   0
O1    3    0.926038    0.751582    0.377090    11.00000    0.04571    0.03550 =
         0.06415    0.01176   -0.01573   -0.01254
AFIX 147
H1    2    0.947005    0.847957    0.350495    11.00000   -1.50000
AFIX   0
C3    1    0.796272    0.318765    0.346458    11.00000    0.02278    0.02796 =
         0.02270   -0.00397   -0.00147   -0.00224
AFIX  13
H3A   2    0.991779    0.356478    0.350003    11.00000   -1.20000
AFIX   0
C4    1    0.633916    0.501458    0.320330    11.00000    0.02157    0.03782 =
         0.02136    0.00936   -0.00078   -0.00422
AFIX  13
H4A   2    0.440078    0.460836    0.315110    11.00000   -1.20000
AFIX   0
C2    1    0.691384    0.255939    0.416792    11.00000    0.03024    0.02606 =
         0.02248    0.00028   -0.00126    0.00267
AFIX  13
H2    2    0.805487    0.142834    0.434016    11.00000   -1.20000
AFIX   0
C5    1    0.649727    0.676390    0.371816    11.00000    0.03204    0.02599 =
         0.04659    0.00727   -0.00995    0.00264
AFIX  13
H5A   2    0.527939    0.787927    0.356849    11.00000   -1.20000
AFIX   0
C1    1    0.557213    0.600851    0.440807    11.00000    0.03939    0.03294 =
         0.03592   -0.00832   -0.00304    0.00889
AFIX  23
H1A   2    0.578312    0.710040    0.474285    11.00000   -1.20000
H1B   2    0.362832    0.565151    0.438614    11.00000   -1.20000
AFIX   0
HKLF 4




REM  lxp-d-300k_a.res in P2(1)2(1)2(1)
REM wR2 = 0.075937, GooF = S = 1.07372, Restrained GooF = 1.07372 for all data
REM R1 = 0.031241 for 1006 Fo > 4sig(Fo) and 0.034586 for all 1091 data
REM 95 parameters refined using 0 restraints

END

WGHT      0.0397      0.0598

REM Highest difference peak  0.128,  deepest hole -0.167,  1-sigma level  0.042
Q1    1   0.2767  0.6446  0.3197  11.00000  0.05    0.13
Q2    1   0.7419  0.2447  0.2703  11.00000  0.05    0.13
Q3    1   0.7074  0.0958  0.4485  11.00000  0.05    0.12
Q4    1   0.2492  0.0595  0.3810  11.00000  0.05    0.12
Q5    1   0.2234  0.2403  0.3792  11.00000  0.05    0.12
;
_shelx_res_checksum              42350
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.600
_oxdiff_exptl_absorpt_empirical_full_min 0.699
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O3 O 0.4203(3) 0.1871(3) 0.40956(8) 0.0342(4) Uani 1 1 d . . . . .
H3 H 0.368129 0.136151 0.445841 0.051 Uiso 1 1 calc R U . . .
O2 O 0.7130(3) 0.4244(3) 0.46297(7) 0.0322(4) Uani 1 1 d . . . . .
O4 O 0.7698(3) 0.1449(3) 0.30197(8) 0.0363(5) Uani 1 1 d . . . . .
H4 H 0.906602 0.136782 0.277263 0.054 Uiso 1 1 calc R U . . .
O5 O 0.7384(4) 0.5608(3) 0.25461(8) 0.0457(5) Uani 1 1 d . . . . .
H5 H 0.609023 0.588173 0.228973 0.069 Uiso 1 1 calc R U . . .
O1 O 0.9260(4) 0.7516(3) 0.37709(11) 0.0485(5) Uani 1 1 d . . . . .
H1 H 0.947005 0.847957 0.350495 0.073 Uiso 1 1 calc R U . . .
C3 C 0.7963(5) 0.3188(3) 0.34646(11) 0.0245(5) Uani 1 1 d . . . . .
H3A H 0.991779 0.356478 0.350003 0.029 Uiso 1 1 calc R U . . .
C4 C 0.6339(5) 0.5015(3) 0.32033(11) 0.0269(5) Uani 1 1 d . . . . .
H4A H 0.440078 0.460836 0.315110 0.032 Uiso 1 1 calc R U . . .
C2 C 0.6914(5) 0.2559(3) 0.41679(12) 0.0263(5) Uani 1 1 d . . . . .
H2 H 0.805487 0.142834 0.434016 0.032 Uiso 1 1 calc R U . . .
C5 C 0.6497(5) 0.6764(4) 0.37182(14) 0.0349(6) Uani 1 1 d . . . . .
H5A H 0.527939 0.787927 0.356849 0.042 Uiso 1 1 calc R U . . .
C1 C 0.5572(5) 0.6009(4) 0.44081(13) 0.0361(6) Uani 1 1 d . . . . .
H1A H 0.578312 0.710040 0.474285 0.043 Uiso 1 1 calc R U . . .
H1B H 0.362832 0.565151 0.438614 0.043 Uiso 1 1 calc R U . . .
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
O3 0.0339(9) 0.0429(10) 0.0258(9) 0.0046(8) 0.0047(7) -0.0066(7)
O2 0.0403(10) 0.0344(9) 0.0218(9) -0.0019(7) -0.0058(7) 0.0052(8)
O4 0.0337(10) 0.0436(10) 0.0317(10) -0.0134(8) 0.0080(8) -0.0065(8)
O5 0.0322(10) 0.0752(13) 0.0297(10) 0.0258(10) -0.0015(8) -0.0084(10)
O1 0.0457(11) 0.0355(10) 0.0641(14) 0.0118(9) -0.0157(9) -0.0125(8)
C3 0.0228(12) 0.0280(12) 0.0227(12) -0.0040(10) -0.0015(9) -0.0022(9)
C4 0.0216(12) 0.0378(13) 0.0214(12) 0.0094(10) -0.0008(8) -0.0042(9)
C2 0.0302(12) 0.0261(12) 0.0225(12) 0.0003(10) -0.0013(9) 0.0027(10)
C5 0.0320(14) 0.0260(12) 0.0466(16) 0.0073(12) -0.0100(11) 0.0026(10)
C1 0.0394(14) 0.0329(13) 0.0359(14) -0.0083(11) -0.0030(11) 0.0089(11)
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 O3 H3 109.5 . . ?
C2 O2 C1 112.86(16) . . ?
C3 O4 H4 109.5 . . ?
C4 O5 H5 109.5 . . ?
C5 O1 H1 109.5 . . ?
O4 C3 H3A 109.1 . . ?
O4 C3 C4 111.88(17) . . ?
O4 C3 C2 107.59(17) . . ?
C4 C3 H3A 109.1 . . ?
C4 C3 C2 109.97(18) . . ?
C2 C3 H3A 109.1 . . ?
O5 C4 C3 109.3(2) . . ?
O5 C4 H4A 108.6 . . ?
O5 C4 C5 111.66(18) . . ?
C3 C4 H4A 108.6 . . ?
C3 C4 C5 110.02(17) . . ?
C5 C4 H4A 108.6 . . ?
O3 C2 O2 112.40(17) . . ?
O3 C2 C3 108.12(18) . . ?
O3 C2 H2 108.9 . . ?
O2 C2 C3 109.70(17) . . ?
O2 C2 H2 108.9 . . ?
C3 C2 H2 108.9 . . ?
O1 C5 C4 110.6(2) . . ?
O1 C5 H5A 109.3 . . ?
O1 C5 C1 109.2(2) . . ?
C4 C5 H5A 109.3 . . ?
C1 C5 C4 109.22(19) . . ?
C1 C5 H5A 109.3 . . ?
O2 C1 C5 112.0(2) . . ?
O2 C1 H1A 109.2 . . ?
O2 C1 H1B 109.2 . . ?
C5 C1 H1A 109.2 . . ?
C5 C1 H1B 109.2 . . ?
H1A C1 H1B 107.9 . . ?
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
O3 H3 0.8200 . ?
O3 C2 1.394(3) . ?
O2 C2 1.423(3) . ?
O2 C1 1.441(3) . ?
O4 H4 0.8200 . ?
O4 C3 1.431(3) . ?
O5 H5 0.8200 . ?
O5 C4 1.428(3) . ?
O1 H1 0.8200 . ?
O1 C5 1.428(3) . ?
C3 H3A 0.9800 . ?
C3 C4 1.514(3) . ?
C3 C2 1.516(3) . ?
C4 H4A 0.9800 . ?
C4 C5 1.519(4) . ?
C2 H2 0.9800 . ?
C5 H5A 0.9800 . ?
C5 C1 1.498(4) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
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
O4 C3 C4 O5 -61.5(2) . . . . ?
O4 C3 C4 C5 175.59(17) . . . . ?
O4 C3 C2 O3 -57.0(2) . . . . ?
O4 C3 C2 O2 -179.86(17) . . . . ?
O5 C4 C5 O1 -55.7(2) . . . . ?
O5 C4 C5 C1 -175.9(2) . . . . ?
O1 C5 C1 O2 -65.7(3) . . . . ?
C3 C4 C5 O1 65.8(2) . . . . ?
C3 C4 C5 C1 -54.4(2) . . . . ?
C4 C3 C2 O3 65.1(2) . . . . ?
C4 C3 C2 O2 -57.8(2) . . . . ?
C4 C5 C1 O2 55.3(2) . . . . ?
C2 O2 C1 C5 -59.4(3) . . . . ?
C2 C3 C4 O5 179.01(18) . . . . ?
C2 C3 C4 C5 56.1(2) . . . . ?
C1 O2 C2 O3 -60.9(2) . . . . ?
C1 O2 C2 C3 59.4(2) . . . . ?
