#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/20/49/7204910.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_7204910
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_formula_moiety         'C14 H26 O7'
_chemical_formula_sum            'C14 H26 O7'
_chemical_formula_weight         306.35
_chemical_melting_point          148.9
_chemical_name_systematic
; 
 methyl 6-O-heptanoyl-alpha-D-galactopyranoside  
;
_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                 97.15(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.775(1)
_cell_length_b                   7.946(1)
_cell_length_c                   17.883(1)
_cell_measurement_reflns_used    8635
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      1.15
_cell_volume                     814.24(18)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SAINT'
_computing_data_reduction        'Bruker SHELXTL'
_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       'Siemens P4'
_diffrn_measurement_method       'ω scans'
_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  0.0192
_diffrn_reflns_av_sigmaI/netI    0.0371
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5483
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.15
_diffrn_standards_decay_%        0.01
_diffrn_standards_number         50
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_description       plate
_exptl_crystal_F_000             332
_exptl_crystal_size_max          .3
_exptl_crystal_size_mid          .3
_exptl_crystal_size_min          .02
_refine_diff_density_max         0.239
_refine_diff_density_min         -0.199
_refine_diff_density_rms         0.037
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.56(109)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.033
_refine_ls_goodness_of_fit_obs   1.036
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         3441
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.153
_refine_ls_restrained_S_obs      1.035
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_obs          0.0436
_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)+(0.0502P)²+0.1622P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1247
_refine_ls_wR_factor_obs         0.1025
_reflns_number_observed          2910
_reflns_number_total             3442
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            a905624f.txt
_cod_data_source_block           6
_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^)+(0.0502P)^2^+0.1622P] 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^)+(0.0502P)^2^+0.1622P] 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        814.26(9)
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               7204910
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 0.5384(3) 0.7924(3) 0.08942(11) 0.0302(4) Uani 1 d . .
H1A H 0.3746(3) 0.7705(3) 0.07055(11) 0.036 Uiso 1 calc R .
C2 C 0.6627(3) 0.8504(3) 0.02352(10) 0.0261(4) Uani 1 d . .
H2B H 0.5790(3) 0.9489(3) 0.00103(10) 0.031 Uiso 1 calc R .
C3 C 0.9111(3) 0.9054(2) 0.05197(10) 0.0261(4) Uani 1 d . .
H3B H 0.9982(3) 0.8071(2) 0.07335(10) 0.031 Uiso 1 calc R .
C4 C 0.9102(3) 1.0383(3) 0.11352(10) 0.0295(4) Uani 1 d . .
H4A H 1.0722(3) 1.0591(3) 0.13495(10) 0.035 Uiso 1 calc R .
C5 C 0.7806(3) 0.9661(3) 0.17551(10) 0.0325(4) Uani 1 d . .
H5A H 0.8641(3) 0.8669(3) 0.19741(10) 0.039 Uiso 1 calc R .
C6 C 0.7598(5) 1.0938(3) 0.23659(12) 0.0460(6) Uani 1 d . .
H6A H 0.9077(5) 1.1511(3) 0.24929(12) 0.055 Uiso 1 calc R .
H6B H 0.6429(5) 1.1771(3) 0.21891(12) 0.055 Uiso 1 calc R .
C7 C 0.5039(6) 0.5577(4) 0.1674(2) 0.0615(7) Uani 1 d . .
H7A H 0.5798(6) 0.4550(4) 0.1848(2) 0.092 Uiso 1 calc R .
H7B H 0.3521(6) 0.5326(4) 0.1414(2) 0.092 Uiso 1 calc R .
H7C H 0.4881(6) 0.6295(4) 0.2096(2) 0.092 Uiso 1 calc R .
O1 O 0.6404(3) 0.6411(2) 0.11697(8) 0.0386(3) Uani 1 d . .
O2 O 0.6577(2) 0.7244(2) -0.03334(7) 0.0311(3) Uani 1 d . .
H2 H 0.7534(34) 0.6311(13) -0.0146(5) 0.047 Uiso 1 calc R .
O3 O 1.0263(2) 0.9707(2) -0.00785(7) 0.0342(3) Uani 1 d . .
H3 H 1.0655(37) 0.8799(4) -0.0394(8) 0.051 Uiso 1 calc R .
O4 O 0.8117(2) 1.1940(2) 0.08580(8) 0.0326(3) Uani 1 d . .
H4 H 0.6477(8) 1.1795(7) 0.0703(12) 0.049 Uiso 1 calc R .
O5 O 0.5464(2) 0.9188(2) 0.14529(7) 0.0339(3) Uani 1 d . .
O6 O 0.6939(3) 1.0095(3) 0.30274(8) 0.0548(5) Uani 1 d . .
O7 O 0.3655(4) 1.1570(5) 0.2968(2) 0.1131(12) Uani 1 d . .
C8 C 0.4975(5) 1.0560(4) 0.32815(14) 0.0595(8) Uani 1 d . .
C9 C 0.4678(5) 0.9645(5) 0.39957(15) 0.0750(9) Uani 1 d . .
H9A H 0.6142(5) 0.9677(5) 0.43262(15) 0.090 Uiso 1 calc R .
H9B H 0.4321(5) 0.8475(5) 0.38773(15) 0.090 Uiso 1 calc R .
C10 C 0.2772(6) 1.0368(5) 0.4411(2) 0.0733(9) Uani 1 d . .
H10A H 0.2984(6) 1.1576(5) 0.4457(2) 0.088 Uiso 1 calc R .
H10B H 0.1271(6) 1.0165(5) 0.4116(2) 0.088 Uiso 1 calc R .
C11 C 0.2750(6) 0.9623(5) 0.51873(15) 0.0751(9) Uani 1 d . .
H11A H 0.4283(6) 0.9773(5) 0.54697(15) 0.090 Uiso 1 calc R .
H11B H 0.2468(6) 0.8423(5) 0.51361(15) 0.090 Uiso 1 calc R .
C12 C 0.0946(5) 1.0374(5) 0.5636(2) 0.0736(9) Uani 1 d . .
H12A H 0.1183(5) 1.1582(5) 0.5669(2) 0.088 Uiso 1 calc R .
H12B H -0.0593(5) 1.0177(5) 0.5366(2) 0.088 Uiso 1 calc R .
C13 C 0.1013(7) 0.9683(7) 0.6413(2) 0.0977(14) Uani 1 d . .
H13A H 0.2570(7) 0.9838(7) 0.6677(2) 0.117 Uiso 1 calc R .
H13B H 0.0711(7) 0.8483(7) 0.6380(2) 0.117 Uiso 1 calc R .
C14 C -0.0725(7) 1.0484(6) 0.6872(2) 0.1000(15) Uani 1 d . .
H14A H -0.0582(7) 0.9979(6) 0.7363(2) 0.150 Uiso 1 calc R .
H14B H -0.2278(7) 1.0312(6) 0.6623(2) 0.150 Uiso 1 calc R .
H14C H -0.0417(7) 1.1668(6) 0.6921(2) 0.150 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 112.7(2) . . no
O1 C1 C2 108.27(15) . . no
O5 C1 C2 110.7(2) . . no
O2 C2 C3 111.98(13) . . no
O2 C2 C1 111.7(2) . . no
C3 C2 C1 110.01(14) . . no
O3 C3 C2 111.18(14) . . no
O3 C3 C4 109.4(2) . . no
C2 C3 C4 110.58(13) . . no
O4 C4 C5 111.63(15) . . no
O4 C4 C3 112.79(15) . . no
C5 C4 C3 108.1(2) . . no
O5 C5 C6 106.9(2) . . no
O5 C5 C4 110.35(14) . . no
C6 C5 C4 111.4(2) . . no
O6 C6 C5 109.5(2) . . no
C1 O1 C7 112.2(2) . . no
C1 O5 C5 113.37(13) . . no
C8 O6 C6 118.2(2) . . no
O7 C8 O6 123.2(3) . . no
O7 C8 C9 126.2(3) . . no
O6 C8 C9 110.5(3) . . no
C8 C9 C10 113.7(3) . . no
C11 C10 C9 113.0(3) . . no
C10 C11 C12 114.7(3) . . no
C13 C12 C11 114.2(3) . . no
C12 C13 C14 114.1(4) . . 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 1.401(2) . no
C1 O5 1.414(2) . no
C1 C2 1.525(2) . no
C2 O2 1.425(2) . no
C2 C3 1.525(2) . no
C3 O3 1.426(2) . no
C3 C4 1.526(3) . no
C4 O4 1.425(2) . no
C4 C5 1.525(2) . no
C5 O5 1.443(2) . no
C5 C6 1.506(3) . no
C6 O6 1.451(3) . no
C7 O1 1.432(3) . no
O6 C8 1.326(3) . no
O7 C8 1.198(4) . no
C8 C9 1.498(4) . no
C9 C10 1.515(4) . no
C10 C11 1.511(4) . no
C11 C12 1.514(4) . no
C12 C13 1.491(4) . no
C13 C14 1.513(5) . 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 55.7(2) . . . . no
O5 C1 C2 O2 179.73(13) . . . . no
O1 C1 C2 C3 -69.3(2) . . . . no
O5 C1 C2 C3 54.7(2) . . . . no
O2 C2 C3 O3 59.0(2) . . . . no
C1 C2 C3 O3 -176.2(2) . . . . no
O2 C2 C3 C4 -179.2(2) . . . . no
C1 C2 C3 C4 -54.4(2) . . . . no
O3 C3 C4 O4 54.7(2) . . . . no
C2 C3 C4 O4 -68.1(2) . . . . no
O3 C3 C4 C5 178.58(14) . . . . no
C2 C3 C4 C5 55.8(2) . . . . no
O4 C4 C5 O5 66.5(2) . . . . no
C3 C4 C5 O5 -58.1(2) . . . . no
O4 C4 C5 C6 -52.1(2) . . . . no
C3 C4 C5 C6 -176.7(2) . . . . no
O5 C5 C6 O6 74.5(2) . . . . yes
C4 C5 C6 O6 -164.8(2) . . . . yes
O5 C1 O1 C7 70.2(2) . . . . no
C2 C1 O1 C7 -167.0(2) . . . . no
O1 C1 O5 C5 62.2(2) . . . . no
C2 C1 O5 C5 -59.2(2) . . . . no
C6 C5 O5 C1 -177.0(2) . . . . no
C4 C5 O5 C1 61.6(2) . . . . no
C5 C6 O6 C8 -121.0(3) . . . . yes
C6 O6 C8 O7 4.4(5) . . . . no
C6 O6 C8 C9 -175.9(2) . . . . yes
O7 C8 C9 C10 -12.8(5) . . . . no
O6 C8 C9 C10 167.5(3) . . . . no
C8 C9 C10 C11 -170.6(3) . . . . no
C9 C10 C11 C12 177.1(3) . . . . no
C10 C11 C12 C13 -177.4(3) . . . . no
C11 C12 C13 C14 177.7(3) . . . . no
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21189842
