#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/96/2009620.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_2009620
loop_
_publ_author_name
'Lee, C.K.'
'Koh, L.L.'
_publ_section_title
;
 2,2'-Di-O-acetyl-3,6;3',6'-dianhydro-4,4'-dideoxy-α,α-trehalose
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              597
_journal_page_last               601
_journal_paper_doi               10.1107/S0108270193008534
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C16 H22 O9'
_chemical_formula_weight         358.3
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   8.231(4)
_cell_length_b                   8.792(5)
_cell_length_c                   23.60(2)
_cell_measurement_reflns_used    17
_cell_measurement_temperature    297
_cell_measurement_theta_max      10.5
_cell_measurement_theta_min      4.3
_cell_volume                     1707.9(19)
_diffrn_measurement_device       'Siemens R3m/V'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1765
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        +-1.5
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.115
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.21
_refine_diff_density_min         -0.21
_refine_ls_extinction_coef       '\c = 0.0008'
_refine_ls_extinction_method     'F^*^ = F(1 + 0.002\cF²/sin2θ)^-1/4^'
_refine_ls_goodness_of_fit_obs   1.31
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     227
_refine_ls_number_reflns         1065
_refine_ls_R_factor_obs          0.0597
_refine_ls_shift/esd_max         0.248
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(F) + 0.0005F²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0537
_reflns_number_observed          1065
_reflns_number_total             1765
_reflns_observed_criterion       F>3.0\s(F)
_cod_data_source_file            hl1037.cif
_cod_data_source_block           hl1037_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F) + 0.0005F^2^]' 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^(F) +
0.0005F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1708(2)
_cod_database_code               2009620
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
C(1) .1337(8) 1.1587(7) .3831(3) .043(2)
C(2) .2294(8) 1.0526(7) .4207(3) .043(2)
C(3) .3536(8) 1.1439(8) .4550(3) .051(2)
C(4) .2700(8) 1.2636(8) .4889(3) .050(2)
C(5) .2213(9) 1.3670(8) .4413(3) .051(3)
C(6) .3751(9) 1.3731(8) .4075(3) .064(3)
C(7) .0736(9) .8327(8) .4471(3) .052(3)
C(8) -.0536(11) .7819(9) .4874(3) .082(3)
O(1) -.0119(5) 1.0871(5) .3677(2) .048(2)
O(2) .1229(5) .9775(5) .4606(2) .047(2)
O(3) .4498(5) 1.2259(6) .4152(2) .057(2)
O(5) .0895(5) 1.2986(5) .4109(2) .052(2)
O(7) .1291(7) .7629(5) .4088(2) .074(2)
C(1') -.1071(8) 1.1653(8) .3295(3) .046(2)
C(2') -.2716(9) 1.0891(9) .3256(3) .057(3)
C(3') -.3601(10) 1.1440(10) .2736(4) .079(4)
C(4') -.2595(12) 1.1069(11) .2221(3) .090(4)
C(5') -.1264(10) 1.2241(11) .2312(3) .076(3)
C(6') -.2233(10) 1.3621(11) .2458(4) .081(4)
C(7') -.3154(12) .8382(13) .3568(5) .096(5)
C(8') -.2787(12) .6736(10) .3454(5) .121(5)
O(2') -.2474(7) .9283(7) .3210(2) .070(2)
O(3') -.3655(6) 1.3056(8) .2743(3) .084(2)
O(5') -.0261(5) 1.1723(6) .2770(2) .059(2)
O(7') -.3941(13) .8796(10) .3946(5) .206(6)
H(1A) .1961 1.1824 .3499 .055
H(2A) .2835 .9777 .3980 .055
H(3A) .4192 1.0788 .4784 .060
H(4A) .3377 1.3127 .5166 .060
H(4B) .1748 1.2230 .5069 .060
H(5A) .1919 1.4666 .4544 .060
H(6A) .4449 1.4531 .4207 .080
H(6B) .3507 1.3903 .3683 .080
H(8A) -.0864 .6801 .4782 .100
H(8B) -.0127 .7844 .5255 .100
H(8C) -.1452 .8489 .4843 .100
H(1'A) -.1213 1.2673 .3431 .060
H(2'A) -.3368 1.1107 .3584 .070
H(3'A) -.4670 1.1013 .2705 .100
H(4'A) -.3204 1.1239 .1880 .110
H(4'B) -.2157 1.0057 .2220 .110
H(5'A) -.0636 1.2390 .1973 .090
H(6'A) -.2522 1.4195 .2127 .095
H(6'B) -.1621 1.4256 .2711 .095
H(8'A) -.3334 .6086 .3719 .140
H(8'B) -.3134 .6493 .3076 .140
H(8'C) -.1635 .6588 .3484 .140
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(1) C(1') 115.6(5) yes
C(1) O(5) C(5) 113.3(5) yes
C(1) C(2) C(3) 109.6(5) yes
C(2) C(3) C(4) 110.2(6) yes
C(2) O(2) C(7) 117.1(5) yes
C(3) C(4) C(5) 98.6(6) yes
C(3) O(3) C(6) 107.4(5) yes
C(4) C(5) C(6) 101.2(6) yes
O(1) C(1) C(2) 108.7(5) yes
O(1) C(1) O(5) 106.6(5) yes
O(2) C(2) C(1) 110.4(5) yes
O(2) C(2) C(3) 107.6(5) yes
O(2) C(7) O(7) 122.8(7) yes
O(2) C(7) C(8) 109.9(2) yes
O(3) C(3) C(2) 106.7(6) yes
O(3) C(3) C(4) 104.7(5) yes
O(3) C(6) C(5) 105.1(6) yes
O(5) C(1) C(2) 113.0(5) yes
O(5) C(5) C(4) 108.9(5) yes
O(5) C(5) C(6) 112.9(6) yes
O(7) C(7) C(8) 127.3(7) yes
C(1') O(5') C(5') 113.9(5) yes
C(1') C(2') C(3') 109.8(6) yes
C(2') C(3') C(4') 108.8(7) yes
C(2') O(2') C(7') 119.9(7) yes
C(3') C(4') C(5') 97.8(7) yes
C(3') O(3') C(6') 108.3(6) yes
C(4') C(5') C(6') 101.5(7) yes
O(1) C(1') C(2') 109.1(6) yes
O(1) C(1') O(5') 109.2(5) yes
O(2') C(2') C(1') 108.5(6) yes
O(2') C(2') C(3') 108.8(7) yes
O(2') C(7') O(7') 123.7(11) yes
O(2') C(7') C(8') 112.9(9) yes
O(3') C(3') C(2') 109.1(7) yes
O(3') C(3') C(4') 104.0(7) yes
O(3') C(6') C(5') 105.2(7) yes
O(5') C(1') C(2') 113.0(5) yes
O(5') C(5') C(4') 107.8(7) yes
O(5') C(5') C(6') 113.0(6) yes
O(7') C(7') C(8') 123.5(11) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
C(1) C(2) 1.510(9) yes
C(2) C(3) 1.532(9) yes
C(3) C(4) 1.491(10) yes
C(4) C(5) 1.500(10) yes
C(5) C(6) 1.497(10) yes
O(1) C(1) 1.402(8) yes
O(2) C(2) 1.442(8) yes
O(3) C(3) 1.425(8) yes
O(3) C(6) 1.444(9) yes
O(5) C(1) 1.442(8) yes
O(5) C(5) 1.433(8) yes
O(2) C(7) 1.373(8) yes
O(7) C(7) 1.182(9) yes
C(1') C(2') 1.513(10) yes
C(2') C(3') 1.507(12) yes
C(3') C(4') 1.508(13) yes
C(4') C(5') 1.519(13) yes
C(5') C(6') 1.492(13) yes
O(1) C(1') 1.378(8) yes
O(2') C(2') 1.431(10) yes
O(3') C(3') 1.421(12) yes
O(3') C(6') 1.439(10) yes
O(5') C(1') 1.408(10) yes
O(5') C(5') 1.434(9) yes
O(2') C(7') 1.286(13) yes
O(7') C(7') 1.162(16) yes
O(1) H(1A) 1.952 no
O(5) H(5A) 1.987 no
O(2') H(2'A) 1.972 no
O(3) H(3A) 1.990 no
O(5) H(1A) 1.973 no
O(5') H(5'A) 1.993 no
O(2) H(2A) 1.979 no
O(3) H(6B) 1.996 no
O(3') H(6'B) 1.980 no
O(3') H(6'A) 1.997 no
O(5') H(1'A) 1.935 no
O(3') H(3'A) 1.983 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_publ_flag
C(1) C(2) C(3) C(4) 57.3(7) no
C(1) C(2) C(3) O(3) -55.8(7) no
C(2) C(3) C(4) C(5) -70.5(6) no
C(2) C(3) O(3) C(6) 92.0(6) no
C(3) C(4) C(5) C(6) -45.5(6) no
C(3) C(4) C(5) O(5) 73.6(6) no
C(4) C(5) C(6) O(3) 32.1(7) no
C(4) C(5) O(5) C(1) -64.8(7) no
C(5) O(5) C(1) C(2) 46.3(7) no
C(5) C(6) O(3) C(3) -4.9(7) no
O(5) C(1) C(2) C(3) -41.4(7) no
O(1) C(1) C(2) C(3) -159.5(5) no
O(1) C(1) C(2) O(2) -41.1(7) no
O(1) C(1) O(5) C(5) 165.6(5) no
O(2) C(2) C(3) C(4) -62.8(7) no
O(2) C(2) C(3) O(3) -175.8(5) no
O(5) C(1) O(1) C(1') 62.9(6) no
C(2) C(1) O(1) C(1') -175.0(5) no
C(1') C(2') C(3') C(4') 59.1(9) no
C(1') C(2') C(3') O(3') -53.8(8) no
C(2') C(3') C(4') C(5') -72.0(9) no
C(2') C(3') O(3') C(6') 89.7(7) no
C(3') C(4') C(5') C(6') -45.3(8) no
C(3') C(4') C(5') O(5') 73.7(8) no
C(4') C(5') C(6') O(3') 31.4(8) no
C(4') C(5') O(5') C(1') -64.8(8) no
C(5') O(5') C(1') C(2') 46.7(8) no
C(5') C(6') O(3') C(3') -3.5(8) no
O(5') C(1') C(2') C(3') -42.9(8) no
O(1) C(1') C(2') C(3') -164.5(6) no
O(1) C(1') C(2') O(2') -45.7(7) no
O(1) C(1') O(5') C(5') 168.3(6) no
O(2') C(2') C(3') C(4') -59.4(9) no
O(2') C(2') C(3') O(3') -172.4(6) no
O(5') C(1') O(1) C(1) 66.6(7) no
C(2') C(1') O(1) C(1) -169.5(5) no
