#------------------------------------------------------------------------------
#$Date: 2017-10-13 11:03:29 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201974 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/21/06/2210601.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_2210601
loop_
_publ_author_name
'Nigel A. Jones'
'Mette Fanefjord'
'Sarah F. Jenkinson'
'George W. J. Fleet'
'David J. Watkin'
_publ_section_title
;
 1-Deoxy-α-<small>D</small>-sorbopyranose
;
_journal_coeditor_code           FL2054
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4663
_journal_page_last               o4665
_journal_paper_doi               10.1107/S1600536806038347
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C6 H12 O5'
_chemical_formula_moiety         'C6 H12 O5'
_chemical_formula_sum            'C6 H12 O5'
_chemical_formula_weight         164.16
_chemical_name_systematic        1-Deoxy-α-D-sorbopyranose
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_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
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.3661(3)
_cell_length_b                   6.6684(3)
_cell_length_c                   17.1873(9)
_cell_measurement_reflns_used    926
_cell_measurement_temperature    190
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     729.63(6)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001)'
_computing_data_reduction        DENZO/SCALEPACK
_computing_molecular_graphics    'CAMERON (Watkin et al.,  1996)'
_computing_publication_material  CRYSTALS
_computing_structure_refinement  'CRYSTALS (Betteridge et al.,  2003)'
_computing_structure_solution    'SIR92 (Altomare et al.,  1994)'
_diffrn_ambient_temperature      190
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.012
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            1613
_diffrn_reflns_theta_full        26.108
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_min         5.646
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.131
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO/SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.17
_refine_diff_density_min         -0.17
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.0115
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         981
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0268
_refine_ls_shift/su_max          0.000444
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(F²) + (0.02P)² + 0.17P], where P = [max(Fo²,0) + 2Fc²]/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0630
_refine_ls_wR_factor_gt          0.0615
_refine_ls_wR_factor_ref         0.0630
_reflns_number_gt                894
_reflns_number_total             981
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            fl2054.cif
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2210601
_cod_database_fobs_code          2210601
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x+1/2,-y+1/2,-z
-x,y+1/2,-z+1/2
-x+1/2,-y,z+1/2
loop_
_atom_site_type_symbol
_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
C C1 0.8793(3) 0.1019(2) 0.61632(9) 0.0222 Uani 1.0000
C C2 0.6834(2) 0.1446(2) 0.66525(8) 0.0199 Uani 1.0000
C C3 0.5498(2) 0.3081(2) 0.62834(8) 0.0201 Uani 1.0000
C C4 0.6796(2) 0.4956(2) 0.61343(8) 0.0220 Uani 1.0000
C C5 0.8770(3) 0.4417(2) 0.56865(9) 0.0274 Uani 1.0000
O O6 0.99453(17) 0.28675(16) 0.60708(7) 0.0270 Uani 1.0000
O O7 0.56049(19) 0.63292(16) 0.56760(6) 0.0310 Uani 1.0000
O O8 0.37853(18) 0.35613(19) 0.67922(6) 0.0297 Uani 1.0000
O O9 0.56267(18) -0.03378(17) 0.67154(6) 0.0262 Uani 1.0000
O O10 0.80574(17) 0.03214(17) 0.54462(6) 0.0277 Uani 1.0000
C C11 1.0298(3) -0.0414(3) 0.65528(11) 0.0323 Uani 1.0000
H H21 0.7287 0.1902 0.7188 0.0209 Uiso 1.0000
H H31 0.4948 0.2574 0.5779 0.0227 Uiso 1.0000
H H41 0.7152 0.5578 0.6639 0.0246 Uiso 1.0000
H H51 0.9664 0.5617 0.5656 0.0327 Uiso 1.0000
H H52 0.8323 0.3907 0.5150 0.0327 Uiso 1.0000
H H111 1.1438 -0.0680 0.6173 0.0481 Uiso 1.0000
H H112 1.0808 0.0230 0.7024 0.0484 Uiso 1.0000
H H113 0.9509 -0.1681 0.6657 0.0470 Uiso 1.0000
H H5 0.9030 -0.0283 0.5210 0.0428 Uiso 1.0000
H H9 0.5732 0.7483 0.5874 0.0468 Uiso 1.0000
H H10 0.2664 0.3333 0.6556 0.0451 Uiso 1.0000
H H12 0.5811 -0.0775 0.7170 0.0406 Uiso 1.0000
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
C1 0.0220(7) 0.0182(7) 0.0262(7) -0.0013(7) -0.0013(6) -0.0004(6)
C2 0.0211(7) 0.0185(7) 0.0203(6) -0.0050(7) -0.0012(6) -0.0004(6)
C3 0.0196(7) 0.0214(7) 0.0193(6) 0.0008(7) 0.0007(6) -0.0053(6)
C4 0.0250(8) 0.0184(7) 0.0227(6) 0.0005(7) -0.0049(6) -0.0023(6)
C5 0.0301(8) 0.0206(7) 0.0316(8) -0.0008(8) 0.0042(7) 0.0037(7)
O6 0.0207(5) 0.0216(5) 0.0386(6) -0.0027(5) -0.0003(5) 0.0045(5)
O7 0.0413(7) 0.0167(5) 0.0350(6) 0.0028(6) -0.0140(6) -0.0032(5)
O8 0.0195(5) 0.0380(7) 0.0315(6) 0.0008(6) 0.0027(5) -0.0124(5)
O9 0.0293(6) 0.0222(5) 0.0271(5) -0.0083(6) -0.0001(5) 0.0026(5)
O10 0.0266(6) 0.0308(6) 0.0257(5) 0.0039(6) 0.0016(5) -0.0078(5)
C11 0.0251(8) 0.0264(8) 0.0455(9) 0.0004(8) -0.0062(8) 0.0040(8)
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.0033 0.0016 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 'International Tables Vol C 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_publ_flag
C2 C1 O6 108.39(12) no
C2 C1 O10 105.85(12) no
O6 C1 O10 110.94(12) no
C2 C1 C11 113.02(13) no
O6 C1 C11 105.50(13) no
O10 C1 C11 113.15(13) no
C1 C2 C3 111.08(12) no
C1 C2 O9 109.08(12) no
C3 C2 O9 109.23(11) no
C1 C2 H21 108.9 no
C3 C2 H21 108.9 no
O9 C2 H21 109.7 no
C2 C3 C4 110.84(12) no
C2 C3 O8 109.31(12) no
C4 C3 O8 109.42(12) no
C2 C3 H31 108.5 no
C4 C3 H31 108.9 no
O8 C3 H31 109.9 no
C3 C4 C5 109.95(12) no
C3 C4 O7 109.41(11) no
C5 C4 O7 108.19(12) no
C3 C4 H41 108.8 no
C5 C4 H41 110.8 no
O7 C4 H41 109.7 no
C4 C5 O6 111.62(12) no
C4 C5 H51 108.3 no
O6 C5 H51 108.0 no
C4 C5 H52 107.8 no
O6 C5 H52 108.7 no
H51 C5 H52 112.5 no
C1 O6 C5 113.61(11) no
C4 O7 H9 108.1 no
C3 O8 H10 108.3 no
C2 O9 H12 106.6 no
C1 O10 H5 109.8 no
C1 C11 H111 106.6 no
C1 C11 H112 107.6 no
H111 C11 H112 112.4 no
C1 C11 H113 107.2 no
H111 C11 H113 109.6 no
H112 C11 H113 113.1 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 1.531(2) no
C1 O6 1.4431(19) no
C1 O10 1.3981(18) no
C1 C11 1.510(2) no
C2 C3 1.522(2) no
C2 O9 1.4204(18) no
C2 H21 1.011 no
C3 C4 1.520(2) no
C3 O8 1.4339(18) no
C3 H31 0.995 no
C4 C5 1.517(2) no
C4 O7 1.4263(18) no
C4 H41 0.988 no
C5 O6 1.4365(19) no
C5 H51 0.983 no
C5 H52 1.024 no
O7 H9 0.845 no
O8 H10 0.835 no
O9 H12 0.843 no
O10 H5 0.843 no
C11 H111 0.992 no
C11 H112 0.972 no
C11 H113 0.999 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O10 H5 O7 2_556 0.84 1.95 2.750(2) 158 yes
O7 H9 O9 1_565 0.85 2.05 2.852(2) 158 yes
O9 H12 O8 3_646 0.84 1.86 2.694(2) 174 yes
O8 H10 O6 1_455 0.84 1.95 2.780(2) 176 yes
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21178652
