#------------------------------------------------------------------------------
#$Date: 2017-10-13 09:09:21 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/20/73/2207300.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_2207300
loop_
_publ_author_name
'Alhassan, Abdul-Basit'
'Norris, Peter'
'Zeller, Matthias'
_publ_section_title
;
 1,2,3,4-Tetra-O-acetyl-α-<small>L</small>-fucopyranose
;
_journal_coeditor_code           LH6523
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3668
_journal_page_last               o3669
_journal_paper_doi               10.1107/S1600536805032228
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C14 H20 O9'
_chemical_formula_moiety         'C14 H20 O9'
_chemical_formula_sum            'C14 H20 O9'
_chemical_formula_weight         332.30
_chemical_name_systematic
;
1,2,3,4-Tetra-O-acetyl-α-L-fucopyranose
;
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.9942(9)
_cell_length_b                   10.3822(9)
_cell_length_c                   15.8183(14)
_cell_measurement_reflns_used    8444
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.52
_cell_measurement_theta_min      2.41
_cell_volume                     1641.3(3)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_sigmaI/netI    0.0195
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16820
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.35
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.114
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.877
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS in SAINT-Plus; Bruker, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.42
_refine_diff_density_max         0.349
_refine_diff_density_min         -0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         2322
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0332
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0533P)²+0.3281P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0848
_refine_ls_wR_factor_ref         0.0853
_reflns_number_gt                2260
_reflns_number_total             2322
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            lh6523.cif
_cod_data_source_block           2
_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               2207300
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'
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_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
C1 0.17294(15) 0.66947(15) 0.97730(9) 0.0190(3) Uani d . 1 C
H1 0.0800 0.7052 0.9758 0.023 Uiso calc R 1 H
C2 0.21222(15) 0.62356(15) 0.88877(9) 0.0173(3) Uani d . 1 C
H2 0.1472 0.5567 0.8692 0.021 Uiso calc R 1 H
C3 0.35172(15) 0.56694(15) 0.88988(9) 0.0175(3) Uani d . 1 C
H3 0.4197 0.6352 0.9018 0.021 Uiso calc R 1 H
C4 0.35775(15) 0.46031(15) 0.95696(9) 0.0186(3) Uani d . 1 C
H4 0.4514 0.4272 0.9620 0.022 Uiso calc R 1 H
C5 0.30974(16) 0.50950(16) 1.04212(10) 0.0209(3) Uani d . 1 C
H5 0.3746 0.5753 1.0633 0.025 Uiso calc R 1 H
C6 0.29645(18) 0.40358(19) 1.10764(11) 0.0291(4) Uani d . 1 C
H6A 0.2271 0.3426 1.0898 0.044 Uiso calc R 1 H
H6B 0.2716 0.4414 1.1622 0.044 Uiso calc R 1 H
H6C 0.3820 0.3583 1.1133 0.044 Uiso calc R 1 H
C7 0.22285(16) 0.89296(15) 0.99816(10) 0.0204(3) Uani d . 1 C
C8 0.32526(17) 0.98311(17) 1.03392(11) 0.0243(3) Uani d . 1 C
H8A 0.2841 1.0673 1.0442 0.036 Uiso calc R 1 H
H8B 0.3992 0.9927 0.9937 0.036 Uiso calc R 1 H
H8C 0.3595 0.9483 1.0873 0.036 Uiso calc R 1 H
C9 0.08882(16) 0.76075(16) 0.79842(9) 0.0199(3) Uani d . 1 C
C10 0.09537(18) 0.87795(17) 0.74315(11) 0.0264(3) Uani d . 1 C
H10A 0.0697 0.9541 0.7760 0.040 Uiso calc R 1 H
H10B 0.0339 0.8676 0.6954 0.040 Uiso calc R 1 H
H10C 0.1868 0.8888 0.7219 0.040 Uiso calc R 1 H
C11 0.50286(16) 0.49256(17) 0.78417(10) 0.0219(3) Uani d . 1 C
C12 0.50903(19) 0.4197(2) 0.70261(10) 0.0299(4) Uani d . 1 C
H12A 0.6002 0.3878 0.6937 0.045 Uiso calc R 1 H
H12B 0.4840 0.4768 0.6559 0.045 Uiso calc R 1 H
H12C 0.4469 0.3467 0.7048 0.045 Uiso calc R 1 H
C13 0.32845(18) 0.25778(16) 0.88810(11) 0.0245(3) Uani d . 1 C
C14 0.2233(2) 0.17244(18) 0.84987(13) 0.0320(4) Uani d . 1 C
H14A 0.2625 0.0884 0.8364 0.048 Uiso calc R 1 H
H14B 0.1889 0.2122 0.7981 0.048 Uiso calc R 1 H
H14C 0.1499 0.1610 0.8902 0.048 Uiso calc R 1 H
O1 0.17862(11) 0.56854(12) 1.03490(7) 0.0219(2) Uani d . 1 O
O2 0.26520(11) 0.76922(11) 1.00384(7) 0.0207(2) Uani d . 1 O
O3 0.11796(12) 0.92343(12) 0.96659(8) 0.0251(3) Uani d . 1 O
O4 0.21064(11) 0.73068(10) 0.83086(7) 0.0183(2) Uani d . 1 O
O5 -0.01063(13) 0.70045(14) 0.81378(8) 0.0301(3) Uani d . 1 O
O6 0.37317(11) 0.51141(12) 0.80761(7) 0.0198(2) Uani d . 1 O
O7 0.59603(12) 0.53089(15) 0.82460(7) 0.0291(3) Uani d . 1 O
O8 0.26984(11) 0.35784(11) 0.92937(7) 0.0223(2) Uani d . 1 O
O9 0.44668(13) 0.24212(13) 0.88277(9) 0.0318(3) Uani d . 1 O
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
O1 C1 O2 108.84(12)
O1 C1 C2 110.77(12)
O2 C1 C2 108.94(12)
O1 C1 H1 109.4
O2 C1 H1 109.4
C2 C1 H1 109.4
O4 C2 C3 108.50(11)
O4 C2 C1 109.78(12)
C3 C2 C1 110.28(12)
O4 C2 H2 109.4
C3 C2 H2 109.4
C1 C2 H2 109.4
O6 C3 C2 106.40(12)
O6 C3 C4 109.29(12)
C2 C3 C4 108.94(12)
O6 C3 H3 110.7
C2 C3 H3 110.7
C4 C3 H3 110.7
O8 C4 C5 108.84(12)
O8 C4 C3 107.33(12)
C5 C4 C3 111.00(13)
O8 C4 H4 109.9
C5 C4 H4 109.9
C3 C4 H4 109.9
O1 C5 C6 106.31(13)
O1 C5 C4 110.95(12)
C6 C5 C4 112.96(14)
O1 C5 H5 108.8
C6 C5 H5 108.8
C4 C5 H5 108.8
C5 C6 H6A 109.5
C5 C6 H6B 109.5
H6A C6 H6B 109.5
C5 C6 H6C 109.5
H6A C6 H6C 109.5
H6B C6 H6C 109.5
O3 C7 O2 123.27(15)
O3 C7 C8 125.99(15)
O2 C7 C8 110.72(13)
C7 C8 H8A 109.5
C7 C8 H8B 109.5
H8A C8 H8B 109.5
C7 C8 H8C 109.5
H8A C8 H8C 109.5
H8B C8 H8C 109.5
O5 C9 O4 123.13(14)
O5 C9 C10 125.29(15)
O4 C9 C10 111.58(13)
C9 C10 H10A 109.5
C9 C10 H10B 109.5
H10A C10 H10B 109.5
C9 C10 H10C 109.5
H10A C10 H10C 109.5
H10B C10 H10C 109.5
O7 C11 O6 123.14(14)
O7 C11 C12 126.60(15)
O6 C11 C12 110.27(13)
C11 C12 H12A 109.5
C11 C12 H12B 109.5
H12A C12 H12B 109.5
C11 C12 H12C 109.5
H12A C12 H12C 109.5
H12B C12 H12C 109.5
O9 C13 O8 124.30(17)
O9 C13 C14 125.65(17)
O8 C13 C14 110.04(15)
C13 C14 H14A 109.5
C13 C14 H14B 109.5
H14A C14 H14B 109.5
C13 C14 H14C 109.5
H14A C14 H14C 109.5
H14B C14 H14C 109.5
C1 O1 C5 114.02(11)
C7 O2 C1 117.35(12)
C9 O4 C2 115.31(11)
C11 O6 C3 116.45(12)
C13 O8 C4 116.42(13)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C1 O1 1.3899(19)
C1 O2 1.4487(19)
C1 C2 1.530(2)
C1 H1 1.0000
C2 O4 1.4410(17)
C2 C3 1.513(2)
C2 H2 1.0000
C3 O6 1.4395(17)
C3 C4 1.535(2)
C3 H3 1.0000
C4 O8 1.4471(19)
C4 C5 1.519(2)
C4 H4 1.0000
C5 O1 1.4512(19)
C5 C6 1.517(2)
C5 H5 1.0000
C6 H6A 0.9800
C6 H6B 0.9800
C6 H6C 0.9800
C7 O3 1.203(2)
C7 O2 1.3557(19)
C7 C8 1.498(2)
C8 H8A 0.9800
C8 H8B 0.9800
C8 H8C 0.9800
C9 O5 1.200(2)
C9 O4 1.3576(19)
C9 C10 1.500(2)
C10 H10A 0.9800
C10 H10B 0.9800
C10 H10C 0.9800
C11 O7 1.198(2)
C11 O6 1.3623(18)
C11 C12 1.497(2)
C12 H12A 0.9800
C12 H12B 0.9800
C12 H12C 0.9800
C13 O9 1.196(2)
C13 O8 1.360(2)
C13 C14 1.502(2)
C14 H14A 0.9800
C14 H14B 0.9800
C14 H14C 0.9800
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 9264019
