#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/97/2009748.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_2009748
loop_
_publ_author_name
'Søtofte, I.'
_publ_section_title
;<small>D</small>-glycero-<small>D</small>-gulo-Heptono- (I) and
 2,7-ditosyl-<small>D</small>-glycero-<small>D</small>-gulo-heptono-1,4-lactone
 (II)
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              938
_journal_page_last               941
_journal_paper_doi               10.1107/S0108270193010212
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C21 H24 O11 S2'
_chemical_formula_sum            'C21 H24 O11 S2'
_chemical_formula_weight         516.53
_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                   5.781(2)
_cell_length_b                   19.526(3)
_cell_length_c                   20.538(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      16
_cell_measurement_theta_min      10
_cell_volume                     2318.3(10)
_computing_molecular_graphics    'PLUTO (Motherwell & Clegg, 1978)'
_computing_structure_refinement  'SHELX76 (Sheldrick, 1976)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.026
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            7544
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  240
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.28
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.09
_refine_diff_density_min         0.64
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.37
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     387
_refine_ls_number_reflns         2872
_refine_ls_R_factor_obs          0.071
_refine_ls_shift/esd_max         0.22
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = [σ²(F) + 0.0002|F|²]⁻¹'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.046
_reflns_number_observed          2872
_reflns_number_total             6725
_reflns_observed_criterion       I>=1.5\s(I)
_cod_data_source_file            ab1093.cif
_cod_data_source_block           ab1093_structure_2_of_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '[\s^2^(F) + 0.0002|F|^2^]^-1^'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w = [\s^2^(F) +
0.0002|F|^2^]^-1^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2318.0(10)
_cod_database_code               2009748
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
S(1) .5854(3) .22593(8) .17800(7) .0483(6)
S(2) .6173(3) .51570(8) -.22602(7) .0503(6)
O(1) 1.1955(7) .5244(2) -.0976(2) .057(2)
O(2) .7662(7) .5255(2) -.1609(2) .0480(10)
O(3) .6009(8) .4877(2) -.0369(2) .052(2)
O(4) 1.0703(7) .4330(2) -.0424(2) .0450(10)
O(5) .8146(9) .4361(2) .0703(2) .053(2)
O(6) .9517(12) .2629(2) .0226(3) .058(2)
O(7) .6471(7) .2885(2) .1347(2) .049(2)
O(8) .3426(7) .2172(2) .1697(2) .067(2)
O(9) .7320(8) .1696(2) .1627(2) .065(2)
O(10) .4525(8) .4629(2) -.2156(2) .062(2)
O(11) .5479(8) .5840(2) -.2409(2) .062(2)
C(1) 1.0576(12) .4792(3) -.0904(3) .043(2)
C(2) .8409(12) .4652(3) -.1297(3) .045(2)
C(3) .6837(11) .4351(3) -.0781(3) .046(2)
C(4) .8562(12) .3930(3) -.0403(3) .044(2)
C(5) .7990(11) .3785(3) .0308(3) .039(2)
C(6) .9507(12) .3233(3) .0605(3) .041(2)
C(7) .8931(12) .3094(3) .1306(3) .042(2)
C(8) .8209(11) .4869(3) -.2830(2) .043(2)
C(9) .9968(13) .5285(4) -.3030(3) .058(3)
C(10) 1.1471(15) .5046(4) -.3506(4) .066(3)
C(11) 1.1297(13) .4408(4) -.3782(3) .055(3)
C(12) .9477(19) .4004(4) -.3553(4) .082(4)
C(13) .8000(15) .4225(4) -.3091(3) .070(3)
C(14) 1.2893(15) .4159(4) -.4292(3) .077(3)
C(15) .6411(11) .2536(3) .2577(2) .038(2)
C(16) .8453(13) .2351(3) .2882(3) .055(3)
C(17) .8836(15) .2580(4) .3502(3) .065(3)
C(18) .7334(18) .2991(4) .3826(3) .073(3)
C(19) .5324(16) .3163(4) .3511(4) .067(3)
C(20) .4827(13) .2950(3) .2882(3) .052(3)
C(21) .783(2) .3234(4) .4510(3) .108(4)
H(2) .862(8) .430(2) -.164(2) .030(10)
H(3) .562(10) .405(2) -.095(2) .04(2)
H(4) .892(9) .352(2) -.066(2) .030(10)
H(5) .655(9) .363(2) .031(2) .010(10)
H(6) 1.092(8) .339(2) .059(2) .000(10)
H(9) .989(9) .574(3) -.285(2) .05(2)
H(10) 1.259(10) .527(3) -.359(2) .03(2)
H(12) .964(12) .364(3) -.375(3) .06(2)
H(13) .677(10) .396(2) -.292(2) .04(2)
H(16) .944(11) .207(3) .268(2) .05(2)
H(17) 1.013(8) .245(2) .368(2) .010(10)
H(19) .455(10) .346(3) .367(2) .04(2)
H(O2) .327(14) .301(3) .266(3) .10(3)
H(O3) .515(10) .506(3) -.053(2) .03(2)
H(O5) .740(14) .470(4) .060(3) .10(3)
H(O6) .894(16) .246(4) .003(4) .08(4)
H(71) .988(8) .273(2) .143(2) .020(10)
H(72) .892(10) .353(3) .160(2) .05(2)
H(141) 1.408(2) .4565(4) -.4419(3) .18(2)
H(142) 1.179(2) .4048(4) -.4703(3) .18(2)
H(143) 1.386(2) .3706(4) -.4161(3) .18(2)
H(211) .626(2) .3514(4) .4618(3) .21(3)
H(212) .925(2) .3587(4) .4465(3) .21(3)
H(213) .818(2) .2876(4) .4898(3) .21(3)
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
O(7) S(1) O(8) 104.6(2) yes
O(7) S(1) O(9) 110.1(2) yes
O(7) S(1) C(15) 104.5(2) yes
O(8) S(1) O(9) 117.9(3) yes
O(8) S(1) C(15) 109.2(3) yes
O(9) S(1) C(15) 109.6(3) yes
O(2) S(2) O(10) 108.7(2) yes
O(2) S(2) O(11) 102.6(2) yes
O(2) S(2) C(8) 103.6(2) yes
O(10) S(2) O(11) 121.5(3) yes
O(10) S(2) C(8) 108.6(3) yes
O(11) S(2) C(8) 110.2(3) yes
S(2) O(2) C(2) 116.5(3) yes
S(1) O(7) C(7) 118.0(3) yes
C(1) O(4) C(4) 109.6(5) yes
O(1) C(1) O(4) 123.4(6) yes
O(1) C(1) C(2) 128.1(6) yes
O(4) C(1) C(2) 108.5(5) yes
O(2) C(2) C(1) 110.2(5) yes
O(2) C(2) C(3) 117.3(5) yes
C(1) C(2) C(3) 101.1(5) yes
O(3) C(3) C(2) 109.9(5) yes
O(3) C(3) C(4) 108.2(5) yes
C(2) C(3) C(4) 100.1(5) yes
O(4) C(4) C(3) 104.6(5) yes
O(4) C(4) C(5) 108.1(5) yes
C(3) C(4) C(5) 116.8(5) yes
O(5) C(5) C(4) 113.3(5) yes
O(5) C(5) C(6) 107.6(5) yes
C(4) C(5) C(6) 113.1(5) yes
O(6) C(6) C(5) 111.9(5) yes
O(6) C(6) C(7) 112.2(5) yes
C(5) C(6) C(7) 112.7(5) yes
O(7) C(7) C(6) 108.5(5) yes
S(2) C(8) C(9) 120.7(5) yes
S(2) C(8) C(13) 119.7(5) yes
S(1) C(15) C(16) 119.9(4) yes
S(1) C(15) C(20) 119.0(5) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
S(1) O(7) 1.553(4) yes
S(1) O(8) 1.424(4) yes
S(1) O(9) 1.424(4) yes
S(1) C(15) 1.754(5) yes
S(2) O(2) 1.602(4) yes
S(2) O(10) 1.420(5) yes
S(2) O(11) 1.426(4) yes
S(2) C(8) 1.752(6) yes
O(1) C(1) 1.199(8) yes
O(2) C(2) 1.408(7) yes
O(3) C(3) 1.414(7) yes
O(4) C(1) 1.338(7) yes
O(4) C(4) 1.465(8) yes
O(5) C(5) 1.390(7) yes
O(6) C(6) 1.413(8) yes
O(7) C(7) 1.482(8) yes
C(1) C(2) 1.515(9) yes
C(2) C(3) 1.515(9) yes
C(3) C(4) 1.508(9) yes
C(4) C(5) 1.524(9) yes
C(5) C(6) 1.518(9) yes
C(6) C(7) 1.502(9) yes
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(4) C(4) 170.0(6) yes
O(1) C(1) C(2) O(2) -22.8(9) yes
O(4) C(1) C(2) O(2) 154.9(5) yes
O(2) C(2) C(3) O(3) -44.7(7) yes
O(3) C(3) C(4) O(4) -79.8(5) yes
C(5) C(4) O(4) C(1) -143.0(5) yes
O(4) C(4) C(5) O(5) 47.3(7) yes
O(4) C(4) C(5) C(6) -75.5(6) yes
C(3) C(4) C(5) O(5) -70.3(7) yes
C(3) C(4) C(5) C(6) 166.9(5) yes
O(5) C(5) C(6) O(6) -178.3(5) yes
O(5) C(5) C(6) C(7) 54.1(7) yes
C(4) C(5) C(6) O(6) -52.4(7) yes
C(4) C(5) C(6) C(7) 179.9(4) yes
O(6) C(6) C(7) O(7) -69.0(7) yes
C(5) C(6) C(7) O(7) 58.4(6) yes
