#------------------------------------------------------------------------------
#$Date: 2015-01-07 16:25:02 +0000 (Wed, 07 Jan 2015) $
#$Revision: 129439 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/34/2003450.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_2003450
loop_
_publ_author_name
'Linden, A.'
'Lee, C. K.'
_publ_section_title
;
 \a,\a-<i>galacto</i>-Trehalose
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1012
_journal_page_last               1016
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source
;
;
_chemical_formula_moiety         'C12 H22 O11'
_chemical_formula_sum            'C12 H22 O11'
_chemical_formula_weight         342.30
_chemical_name_common            ' \a,\a-galactotrehalose'
_chemical_name_systematic
' \a-D-galactopyranosyl \a-D-galactopyranoside'
_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'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.071(3)
_cell_length_b                   18.283(3)
_cell_length_c                   6.865(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    173(1)
_cell_measurement_theta_max      20.0
_cell_measurement_theta_min      19.0
_cell_volume                     1389.6(9)
_computing_cell_refinement
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1991)
;
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1991)
;
_computing_data_reduction
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1991)
;
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material
;
TEXSAN FINISH (Molecular Structure Corporation, 1989)
;
_computing_structure_refinement
;
TEXSAN LS (Molecular Structure Corporation, 1989)
;
_computing_structure_solution
;
TEXSAN PROCESS (Molecular Structure Corporation, 1989)
;
_diffrn_ambient_temperature      173.0(10)
_diffrn_measurement_device       'Rigaku AFC-5R diffractometer'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode generator'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  '0.009 for 118 Friedel pairs'
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            2824
_diffrn_reflns_theta_max         30
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        insignificant
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.137
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.30
_refine_diff_density_min         -0.21
_refine_ls_abs_structure_details
;
The absolute configuration was assigned to agree with the known chirality at
C(5), as established by the synthesis of the compound.
;
_refine_ls_extinction_method     'not applied'
_refine_ls_goodness_of_fit_obs   1.949
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     296
_refine_ls_number_reflns         2514
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_obs          0.0315
_refine_ls_shift/esd_max         0.0003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      1/(\s^2^(F~o~)+(0.005F~o~)^2^)
_refine_ls_wR_factor_all         0.0311
_refine_ls_wR_factor_obs         0.0306
_reflns_number_observed          2514
_reflns_number_total             2706
_reflns_observed_criterion       'I > 2\s(I)'
_[local]_cod_data_source_file    fg1050.cif
_[local]_cod_data_source_block   L9312
_cod_original_cell_volume        1389.5(8)
_cod_database_code               2003450
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,-y,1/2+z
-x,1/2+y,1/2-z
1/2+x,1/2-y,-z
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_source
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
C C 'International Tables Vol.C (1992) Tables 4.2.6.8 and 6.1.1.4' 0.0033 0.
H H 'International Tables Vol.C (1992) Tables 4.2.6.8 and 6.1.1.4' 0.0000 0.
O O 'International Tables Vol.C (1992) Tables 4.2.6.8 and 6.1.1.4' 0.0106 0.
loop_
_atom_site_label
_atom_site_occupancy
_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_calc_flag
_atom_site_type_symbol
O(1) 1 0.5781(1) 0.29801(6) 0.0338(2) 0.0160(3) Uani d O
O(2) 1 0.5106(1) 0.19168(7) -0.2329(2) 0.0259(4) Uani d O
O(3) 1 0.4364(1) 0.08810(7) 0.0559(2) 0.0208(4) Uani d O
O(4) 1 0.6605(1) 0.07087(7) 0.2280(2) 0.0200(4) Uani d O
O(5) 1 0.7355(1) 0.22375(7) 0.1544(2) 0.0169(3) Uani d O
O(6) 1 0.8392(1) 0.23420(8) 0.5470(3) 0.0454(6) Uani d O
O(12) 1 0.4655(1) 0.39090(7) 0.2897(2) 0.0217(4) Uani d O
O(13) 1 0.3425(1) 0.47203(7) -0.0048(2) 0.0227(4) Uani d O
O(14) 1 0.5494(1) 0.52806(6) -0.1881(2) 0.0200(4) Uani d O
O(15) 1 0.6920(1) 0.39398(6) -0.1005(2) 0.0155(3) Uani d O
O(16) 1 0.7896(1) 0.38359(7) -0.4797(2) 0.0242(4) Uani d O
C(1) 1 0.6604(2) 0.24002(9) -0.0073(3) 0.0163(4) Uani d C
C(2) 1 0.5806(2) 0.17532(9) -0.0645(3) 0.0164(4) Uani d C
C(3) 1 0.5058(2) 0.15112(9) 0.1097(3) 0.0154(4) Uani d C
C(4) 1 0.5895(1) 0.13338(9) 0.2795(3) 0.0149(4) Uani d C
C(5) 1 0.6707(2) 0.19900(9) 0.3257(3) 0.0153(4) Uani d C
C(6) 1 0.7639(2) 0.1777(1) 0.4766(3) 0.0189(5) Uani d C
C(11) 1 0.6300(2) 0.36795(9) 0.0656(3) 0.0146(4) Uani d C
C(12) 1 0.5238(2) 0.41746(9) 0.1204(3) 0.0145(4) Uani d C
C(13) 1 0.4402(1) 0.42504(9) -0.0549(3) 0.0151(4) Uani d C
C(14) 1 0.5109(2) 0.45467(9) -0.2295(3) 0.0147(4) Uani d C
C(15) 1 0.6180(2) 0.40455(9) -0.2730(3) 0.0141(4) Uani d C
C(16) 1 0.7006(2) 0.43650(9) -0.4251(3) 0.0173(5) Uani d C
H(2) 1 0.462(2) 0.221(1) -0.199(3) 0.027(6) Uiso d H
H(3) 1 0.368(2) 0.094(1) 0.086(4) 0.046(8) Uiso d H
H(4) 1 0.653(2) 0.038(1) 0.307(4) 0.050(8) Uiso d H
H(6) 1 0.813(2) 0.275(1) 0.529(4) 0.039(7) Uiso d H
H(11) 1 0.715(1) 0.2555(9) -0.113(3) 0.013(5) Uiso d H
H(12) 1 0.447(2) 0.350(1) 0.278(4) 0.032(7) Uiso d H
H(13) 1 0.288(2) 0.457(1) -0.065(3) 0.032(7) Uiso d H
H(14) 1 0.552(2) 0.552(1) -0.286(4) 0.036(7) Uiso d H
H(16) 1 0.842(2) 0.402(1) -0.530(3) 0.028(6) Uiso d H
H(21) 1 0.634(1) 0.1338(9) -0.105(3) 0.007(4) Uiso d H
H(31) 1 0.453(1) 0.1897(9) 0.147(3) 0.012(5) Uiso d H
H(41) 1 0.543(1) 0.1217(9) 0.398(3) 0.007(4) Uiso d H
H(51) 1 0.622(2) 0.2399(9) 0.378(3) 0.012(5) Uiso d H
H(61) 1 0.814(2) 0.141(1) 0.423(3) 0.018(5) Uiso d H
H(62) 1 0.723(2) 0.155(1) 0.584(3) 0.021(5) Uiso d H
H(111) 1 0.694(2) 0.3653(9) 0.167(3) 0.015(5) Uiso d H
H(121) 1 0.556(1) 0.4665(9) 0.155(3) 0.007(4) Uiso d H
H(131) 1 0.409(2) 0.377(1) -0.086(3) 0.017(5) Uiso d H
H(141) 1 0.458(1) 0.4543(9) -0.343(3) 0.005(4) Uiso d H
H(151) 1 0.585(2) 0.355(1) -0.311(3) 0.018(5) Uiso d H
H(161) 1 0.654(2) 0.4487(9) -0.540(3) 0.012(4) Uiso d H
H(162) 1 0.739(2) 0.4784(9) -0.378(3) 0.011(5) Uiso d H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
_atom_site_aniso_type_symbol
O(1) 0.0166(5) -0.0002(4) 0.0004(5) 0.0128(5) 0.0017(5) 0.0186(6) O
O(2) 0.0355(8) 0.0032(6) -0.0089(7) 0.0254(7) -0.0007(6) 0.0168(7) O
O(3) 0.0182(6) -0.0036(5) 0.0020(6) 0.0194(6) -0.0073(6) 0.0249(7) O
O(4) 0.0234(6) 0.0043(5) 0.0050(6) 0.0151(6) 0.0044(6) 0.0217(7) O
O(5) 0.0146(5) 0.0005(5) 0.0002(5) 0.0205(6) 0.0052(5) 0.0158(6) O
O(6) 0.0425(9) -0.0005(7) -0.037(1) 0.0213(7) 0.0013(9) 0.072(1) O
O(12) 0.0270(7) -0.0042(6) 0.0068(6) 0.0214(6) 0.0004(6) 0.0165(6) O
O(13) 0.0164(6) 0.0041(5) -0.0043(6) 0.0256(6) -0.0116(7) 0.0260(8) O
O(14) 0.0291(7) -0.0022(5) -0.0045(6) 0.0120(5) 0.0014(5) 0.0188(6) O
O(15) 0.0150(5) -0.0019(5) -0.0007(5) 0.0193(6) 0.0036(5) 0.0121(6) O
O(16) 0.0209(6) 0.0003(5) 0.0085(6) 0.0246(7) 0.0029(6) 0.0273(7) O
C(1) 0.0185(7) 0.0018(6) 0.0004(7) 0.0175(8) 0.0022(7) 0.0130(8) C
C(2) 0.0190(7) 0.0019(7) 0.0006(7) 0.0161(7) 0.0007(7) 0.0142(8) C
C(3) 0.0160(7) 0.0011(6) 0.0007(7) 0.0135(7) -0.0032(7) 0.0167(8) C
C(4) 0.0136(7) 0.0009(6) 0.0039(7) 0.0158(7) 0.0008(7) 0.0153(8) C
C(5) 0.0163(7) 0.0013(6) 0.0010(7) 0.0159(7) 0.0008(7) 0.0138(8) C
C(6) 0.0202(8) 0.0027(7) -0.0027(8) 0.0203(8) 0.0011(8) 0.0162(8) C
C(11) 0.0151(7) -0.0025(6) -0.0019(7) 0.0151(7) 0.0013(7) 0.0136(8) C
C(12) 0.0161(7) -0.0032(6) 0.0011(7) 0.0139(7) -0.0006(7) 0.0134(7) C
C(13) 0.0147(7) -0.0005(6) -0.0014(7) 0.0134(7) -0.0038(7) 0.0172(8) C
C(14) 0.0170(7) -0.0006(6) -0.0045(7) 0.0135(7) -0.0018(7) 0.0137(8) C
C(15) 0.0159(7) -0.0005(6) -0.0018(6) 0.0141(7) 0.0002(7) 0.0124(8) C
C(16) 0.0198(8) -0.0018(7) -0.0001(7) 0.0166(8) 0.0014(7) 0.0154(8) C
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
-1 5 0
-1 -4 1
-1 -4 -1
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
C(1) O(5) C(5) 114.20(10) yes
O(1) C(1) O(5) 112.10(10) yes
O(1) C(1) C(2) 104.90(10) yes
O(5) C(1) C(2) 112.20(10) yes
O(2) C(2) C(1) 111.10(10) yes
O(2) C(2) C(3) 113.80(10) yes
C(1) C(2) C(3) 109.80(10) yes
O(3) C(3) C(2) 108.90(10) yes
O(3) C(3) C(4) 110.60(10) yes
C(2) C(3) C(4) 109.40(10) yes
O(4) C(4) C(3) 108.40(10) yes
O(4) C(4) C(5) 110.80(10) yes
C(3) C(4) C(5) 110.40(10) yes
O(5) C(5) C(4) 111.50(10) yes
O(5) C(5) C(6) 107.30(10) yes
C(4) C(5) C(6) 109.90(10) yes
O(6) C(6) C(5) 116.6(2) yes
C(1) O(1) C(11) 116.20(10) yes
C(11) O(15) C(15) 115.40(10) yes
O(1) C(11) O(15) 112.10(10) yes
O(1) C(11) C(12) 105.00(10) yes
O(15) C(11) C(12) 111.80(10) yes
O(12) C(12) C(11) 110.40(10) yes
O(12) C(12) C(13) 113.70(10) yes
C(11) C(12) C(13) 109.00(10) yes
O(13) C(13) C(12) 109.00(10) yes
O(13) C(13) C(14) 111.40(10) yes
C(12) C(13) C(14) 109.90(10) yes
O(14) C(14) C(13) 109.10(10) yes
O(14) C(14) C(15) 111.60(10) yes
C(13) C(14) C(15) 109.70(10) yes
O(15) C(15) C(14) 111.00(10) yes
O(15) C(15) C(16) 105.90(10) yes
C(14) C(15) C(16) 112.00(10) yes
O(16) C(16) C(15) 109.70(10) yes
C(2) O(2) H(2) 106(2) ?
C(3) O(3) H(3) 109(2) ?
C(4) O(4) H(4) 111(2) ?
C(6) O(6) H(6) 114(2) ?
C(12) O(12) H(12) 111(2) ?
C(13) O(13) H(13) 105(2) ?
C(14) O(14) H(14) 111(2) ?
C(16) O(16) H(16) 111(2) ?
O(1) C(1) H(11) 109.0(10) ?
O(5) C(1) H(11) 106.0(10) ?
C(2) C(1) H(11) 113.0(10) ?
O(2) C(2) H(21) 105.0(10) ?
C(1) C(2) H(21) 108.7(9) ?
C(3) C(2) H(21) 108.0(10) ?
O(3) C(3) H(31) 110.0(10) ?
C(2) C(3) H(31) 109.0(10) ?
C(4) C(3) H(31) 109.0(10) ?
O(4) C(4) H(41) 108.0(10) ?
C(3) C(4) H(41) 111.0(10) ?
C(5) C(4) H(41) 108.0(10) ?
O(5) C(5) H(51) 109.0(10) ?
C(4) C(5) H(51) 110.0(10) ?
C(6) C(5) H(51) 109.0(10) ?
O(6) C(6) H(61) 108.0(10) ?
O(6) C(6) H(62) 109.0(10) ?
C(5) C(6) H(61) 109.0(10) ?
C(5) C(6) H(62) 108.0(10) ?
H(61) C(6) H(62) 106(2) ?
O(1) C(11) H(111) 111.0(10) ?
O(15) C(11) H(111) 103.0(10) ?
C(12) C(11) H(111) 114.0(10) ?
O(12) C(12) H(121) 106.0(10) ?
C(11) C(12) H(121) 108.0(10) ?
C(13) C(12) H(121) 109.0(10) ?
O(13) C(13) H(131) 109.0(10) ?
C(12) C(13) H(131) 108.0(10) ?
C(14) C(13) H(131) 109.0(10) ?
O(14) C(14) H(141) 110.0(10) ?
C(13) C(14) H(141) 108.0(10) ?
C(15) C(14) H(141) 108.0(10) ?
O(15) C(15) H(151) 108.0(10) ?
C(14) C(15) H(151) 108.0(10) ?
C(16) C(15) H(151) 113.0(10) ?
O(16) C(16) H(161) 108.0(10) ?
O(16) C(16) H(162) 109.0(10) ?
C(15) C(16) H(161) 109.0(10) ?
C(15) C(16) H(162) 111.0(10) ?
H(161) C(16) H(162) 110.0(10) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
O(1) C(1) 1.426(2) yes
O(2) C(2) 1.424(2) yes
O(3) C(3) 1.433(2) yes
O(4) C(4) 1.431(2) yes
O(5) C(1) 1.419(2) yes
O(5) C(5) 1.450(2) yes
O(6) C(6) 1.413(2) yes
C(1) C(2) 1.527(2) yes
C(2) C(3) 1.521(2) yes
C(3) C(4) 1.524(2) yes
C(4) C(5) 1.532(2) yes
C(5) C(6) 1.513(2) yes
O(1) C(11) 1.419(2) yes
O(12) C(12) 1.416(2) yes
O(13) C(13) 1.423(2) yes
O(14) C(14) 1.436(2) yes
O(15) C(11) 1.414(2) yes
O(15) C(15) 1.453(2) yes
O(16) C(16) 1.431(2) yes
C(11) C(12) 1.531(2) yes
C(12) C(13) 1.524(2) yes
C(13) C(14) 1.531(3) yes
C(14) C(15) 1.528(2) yes
C(15) C(16) 1.505(2) yes
O(2) H(2) 0.80(2) ?
O(3) H(3) 0.79(2) ?
O(4) H(4) 0.82(3) ?
O(6) H(6) 0.81(2) ?
O(12) H(12) 0.78(2) ?
O(13) H(13) 0.78(2) ?
O(14) H(14) 0.80(2) ?
O(16) H(16) 0.76(2) ?
C(1) H(11) 0.99(2) ?
C(2) H(21) 1.00(2) ?
C(3) H(31) 0.95(2) ?
C(4) H(41) 0.99(2) ?
C(5) H(51) 0.99(2) ?
C(6) H(61) 0.95(2) ?
C(6) H(62) 0.96(2) ?
C(11) H(111) 1.00(2) ?
C(12) H(121) 0.99(2) ?
C(13) H(131) 0.96(2) ?
C(14) H(141) 0.98(2) ?
C(15) H(151) 1.01(2) ?
C(16) H(161) 0.97(2) ?
C(16) H(162) 0.93(2) ?
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_publ_flag
O(1) C(1) O(5) C(5) 61.9(2) yes
O(1) C(1) C(2) O(2) 61.1(2) yes
O(1) C(1) C(2) C(3) -65.7(2) yes
O(2) C(2) C(1) O(5) -177.00(10) ?
O(2) C(2) C(3) O(3) 57.7(2) yes
O(2) C(2) C(3) C(4) 178.70(10) ?
O(3) C(3) C(2) C(1) -177.00(10) ?
O(3) C(3) C(4) O(4) 54.0(2) yes
O(3) C(3) C(4) C(5) 175.40(10) ?
O(4) C(4) C(3) C(2) -65.9(2) ?
O(4) C(4) C(5) O(5) 66.1(2) ?
O(4) C(4) C(5) C(6) -52.8(2) yes
O(5) C(1) O(1) C(11) 66.2(2) yes
O(5) C(1) C(2) C(3) 56.2(2) yes
O(5) C(5) C(4) C(3) -53.9(2) yes
O(5) C(5) C(6) O(6) 63.8(2) yes
O(6) C(6) C(5) C(4) -174.7(2) yes
C(1) O(1) C(11) C(12) -176.00(10) yes
C(1) O(5) C(5) C(4) 54.6(2) yes
C(1) O(5) C(5) C(6) 175.00(10) ?
C(1) C(2) C(3) C(4) -56.1(2) yes
C(2) C(1) O(5) C(5) -55.9(2) yes
C(2) C(3) C(4) C(5) 55.5(2) yes
C(3) C(4) C(5) C(6) -172.80(10) ?
O(1) C(11) O(15) C(15) 61.8(2) yes
O(1) C(11) C(12) O(12) 59.6(2) yes
O(1) C(11) C(12) C(13) -66.1(2) yes
O(12) C(12) C(11) O(15) -178.60(10) ?
O(12) C(12) C(13) O(13) 57.2(2) yes
O(12) C(12) C(13) C(14) 179.50(10) ?
O(13) C(13) C(12) C(11) -179.10(10) ?
O(13) C(13) C(14) O(14) 55.0(2) yes
O(13) C(13) C(14) C(15) 177.50(10) ?
O(14) C(14) C(13) C(12) -65.9(2) ?
O(14) C(14) C(15) O(15) 67.2(2) ?
O(14) C(14) C(15) C(16) -50.9(2) yes
O(15) C(11) O(1) C(1) 62.4(2) yes
O(15) C(11) C(12) C(13) 55.7(2) yes
O(15) C(15) C(14) C(13) -53.9(2) yes
O(15) C(15) C(16) O(16) 66.7(2) yes
O(16) C(16) C(15) C(14) -172.10(10) yes
C(11) O(1) C(1) C(2) -171.80(10) yes
C(11) O(15) C(15) C(14) 54.8(2) yes
C(11) O(15) C(15) C(16) 176.50(10) ?
C(11) C(12) C(13) C(14) -56.8(2) yes
C(12) C(11) O(15) C(15) -55.8(2) yes
C(12) C(13) C(14) C(15) 56.7(2) yes
C(13) C(14) C(15) C(16) -172.00(10) ?
_cod_database_fobs_code 2003450
_journal_paper_doi 10.1107/S0108270194014204