#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/20/49/7204913.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_7204913
loop_
_publ_author_name
'Abe, Yutaka'
'Fujiwara, Masami'
'Ohbu, Kazuo'
'Harata, Kazuaki'
_publ_section_title
;
 Crystal structures of glycolipids with odd and even numbered alkyl chains
;
_journal_issue                   2
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 2'
_journal_page_first              341
_journal_paper_doi               10.1039/a905624f
_journal_year                    2000
_chemical_compound_source        114.85
_chemical_formula_moiety         'C10 H18 O7'
_chemical_formula_sum            'C10 H18 O7'
_chemical_formula_weight         250.24
_chemical_name_systematic
; 
 methyl 6-O-propanoyl-beta-D-glucopyranoside  
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             99_06_01
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 101.11(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.932(1)
_cell_length_b                   7.101(1)
_cell_length_c                   10.984(1)
_cell_measurement_reflns_used    8635
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.58
_cell_measurement_theta_min      1.89
_cell_volume                     607.08(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Bruker SMART'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_av_sigmaI/netI    0.0256
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9051
_diffrn_reflns_theta_max         30.58
_diffrn_reflns_theta_min         1.89
_diffrn_standards_decay_%        -0.3
_diffrn_standards_number         50
_exptl_absorpt_coefficient_mu    0.117
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_description       plate
_exptl_crystal_F_000             268
_exptl_crystal_size_max          .02
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .3
_refine_diff_density_max         0.224
_refine_diff_density_min         -0.171
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.04(89)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.068
_refine_ls_goodness_of_fit_obs   1.080
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         3060
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.068
_refine_ls_restrained_S_obs      1.080
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_obs          0.0375
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0495P)²+0.0821P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0977
_refine_ls_wR_factor_obs         0.0932
_reflns_number_observed          2738
_reflns_number_total             3060
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            a905624f.txt
_cod_data_source_block           13
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0495P)^2^+0.0821P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0495P)^2^+0.0821P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        607.0(1)
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               7204913
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, 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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
C1 C 0.4778(2) 0.3356(2) 0.14934(14) 0.0260(3) Uani 1 d . .
H1A H 0.4524(2) 0.4038(2) 0.22125(14) 0.031 Uiso 1 calc R .
C2 C 0.3227(2) 0.3388(2) 0.04321(13) 0.0270(3) Uani 1 d . .
H2A H 0.3507(2) 0.2718(2) -0.02834(13) 0.032 Uiso 1 calc R .
C3 C 0.1742(2) 0.2399(2) 0.08591(13) 0.0282(3) Uani 1 d . .
H3A H 0.1353(2) 0.3190(2) 0.14818(13) 0.034 Uiso 1 calc R .
C4 C 0.2244(2) 0.0476(2) 0.14319(12) 0.0285(3) Uani 1 d . .
H4A H 0.2388(2) -0.0408(2) 0.07748(12) 0.034 Uiso 1 calc R .
C5 C 0.3921(2) 0.0589(2) 0.23852(13) 0.0278(3) Uani 1 d . .
H5A H 0.3747(2) 0.1351(2) 0.30943(13) 0.033 Uiso 1 calc R .
C6 C 0.4563(2) -0.1341(2) 0.2829(2) 0.0399(4) Uani 1 d . .
H6A H 0.3732(2) -0.1941(2) 0.3245(2) 0.048 Uiso 1 calc R .
H6B H 0.4684(2) -0.2112(2) 0.2122(2) 0.048 Uiso 1 calc R .
C7 C 0.7623(2) 0.4439(3) 0.2101(2) 0.0467(5) Uani 1 d . .
H7A H 0.8553(2) 0.4996(3) 0.1784(2) 0.070 Uiso 1 calc R .
H7B H 0.7983(2) 0.3247(3) 0.2475(2) 0.070 Uiso 1 calc R .
H7C H 0.7296(2) 0.5258(3) 0.2711(2) 0.070 Uiso 1 calc R .
O1 O 0.61769(12) 0.4161(2) 0.10998(10) 0.0345(3) Uani 1 d . .
O2 O 0.27251(14) 0.5270(2) 0.00805(12) 0.0382(3) Uani 1 d . .
H2 H 0.3377(20) 0.5715(11) -0.0513(16) 0.057 Uiso 1 calc R .
O3 O 0.03696(13) 0.2223(2) -0.01867(10) 0.0380(3) Uani 1 d . .
H3 H -0.0509(14) 0.1426(27) 0.0025(7) 0.057 Uiso 1 calc R .
O4 O 0.0926(2) -0.0197(2) 0.20353(11) 0.0410(3) Uani 1 d . .
H4 H 0.0288(20) -0.1169(24) 0.1542(11) 0.061 Uiso 1 calc R .
O5 O 0.52067(12) 0.14474(15) 0.18125(9) 0.0289(2) Uani 1 d . .
O6 O 0.6194(2) -0.1212(2) 0.36691(11) 0.0448(3) Uani 1 d . .
O7 O 0.4852(2) -0.0610(3) 0.52517(13) 0.0660(5) Uani 1 d . .
C8 C 0.6146(2) -0.0784(3) 0.4864(2) 0.0471(4) Uani 1 d . .
C9 C 0.7930(3) -0.0534(4) 0.5615(2) 0.0626(6) Uani 1 d . .
H9A H 0.7849(3) -0.0099(4) 0.6439(2) 0.075 Uiso 1 calc R .
H9B H 0.8505(3) -0.1746(4) 0.5702(2) 0.075 Uiso 1 calc R .
C10 C 0.8991(4) 0.0826(6) 0.5054(3) 0.0993(12) Uani 1 d . .
H10A H 1.0109(4) 0.0926(6) 0.5572(3) 0.149 Uiso 1 calc R .
H10B H 0.8445(4) 0.2039(6) 0.4982(3) 0.149 Uiso 1 calc R .
H10C H 0.9101(4) 0.0391(6) 0.4245(3) 0.149 Uiso 1 calc R .
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
O1 C1 O5 107.52(11) . . no
O1 C1 C2 109.35(11) . . no
O5 C1 C2 108.78(11) . . no
O2 C2 C3 108.89(11) . . no
O2 C2 C1 111.31(11) . . no
C3 C2 C1 108.43(11) . . no
O3 C3 C2 107.96(11) . . no
O3 C3 C4 110.56(12) . . no
C2 C3 C4 112.65(11) . . no
O4 C4 C3 109.67(12) . . no
O4 C4 C5 108.60(11) . . no
C3 C4 C5 111.05(11) . . no
O5 C5 C6 107.68(12) . . no
O5 C5 C4 108.70(10) . . no
C6 C5 C4 111.60(13) . . no
O6 C6 C5 110.76(13) . . no
C1 O1 C7 112.62(11) . . no
C1 O5 C5 110.87(10) . . no
C8 O6 C6 116.47(14) . . no
O7 C8 O6 123.8(2) . . no
O7 C8 C9 125.2(2) . . no
O6 C8 C9 111.0(2) . . no
C10 C9 C8 113.3(2) . . no
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
C1 O1 1.389(2) . no
C1 O5 1.424(2) . no
C1 C2 1.523(2) . no
C2 O2 1.426(2) . no
C2 C3 1.521(2) . no
C3 O3 1.428(2) . no
C3 C4 1.524(2) . no
C4 O4 1.423(2) . no
C4 C5 1.529(2) . no
C5 O5 1.433(2) . no
C5 C6 1.510(2) . no
C6 O6 1.440(2) . no
C7 O1 1.442(2) . no
O6 C8 1.355(2) . no
O7 C8 1.191(2) . no
C8 C9 1.505(3) . no
C9 C10 1.490(4) . no
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 -63.49(15) . . . . no
O5 C1 C2 O2 179.36(11) . . . . no
O1 C1 C2 C3 176.76(12) . . . . no
O5 C1 C2 C3 59.60(14) . . . . no
O2 C2 C3 O3 66.07(15) . . . . no
C1 C2 C3 O3 -172.68(11) . . . . no
O2 C2 C3 C4 -171.56(12) . . . . no
C1 C2 C3 C4 -50.31(15) . . . . no
O3 C3 C4 O4 -70.96(14) . . . . no
C2 C3 C4 O4 168.15(11) . . . . no
O3 C3 C4 C5 169.01(10) . . . . no
C2 C3 C4 C5 48.12(15) . . . . no
O4 C4 C5 O5 -174.11(13) . . . . no
C3 C4 C5 O5 -53.44(15) . . . . no
O4 C4 C5 C6 67.3(2) . . . . no
C3 C4 C5 C6 -172.06(12) . . . . no
O5 C5 C6 O6 57.4(2) . . . . yes
C4 C5 C6 O6 176.59(12) . . . . yes
O5 C1 O1 C7 -70.7(2) . . . . no
C2 C1 O1 C7 171.34(13) . . . . no
O1 C1 O5 C5 172.21(10) . . . . no
C2 C1 O5 C5 -69.47(13) . . . . no
C6 C5 O5 C1 -173.51(12) . . . . no
C4 C5 O5 C1 65.44(14) . . . . no
C5 C6 O6 C8 81.8(2) . . . . yes
C6 O6 C8 O7 3.9(3) . . . . no
C6 O6 C8 C9 -175.2(2) . . . . yes
O7 C8 C9 C10 -126.5(3) . . . . no
O6 C8 C9 C10 52.6(3) . . . . no
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21189839
