#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/97/2009747.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_2009747
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         'C7 H12 O7'
_chemical_formula_sum            'C7 H12 O7'
_chemical_formula_weight         208.17
_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'
_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                   6.6120(10)
_cell_length_b                   7.6850(10)
_cell_length_c                   17.191(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      19
_cell_measurement_theta_min      10
_cell_volume                     873.5(2)
_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       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            4440
_diffrn_reflns_theta_max         35
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  240
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.14
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.24
_refine_ls_goodness_of_fit_obs   1.27
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     175
_refine_ls_number_reflns         1107
_refine_ls_R_factor_obs          0.039
_refine_ls_shift/esd_max         0.041
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = [σ²(F) + 0.0004|F|²]⁻¹'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.040
_reflns_number_observed          1107
_reflns_number_total             2208
_reflns_observed_criterion       I>=3.0\s(I)
_cod_data_source_file            ab1093.cif
_cod_data_source_block           ab1093_structure_1_of_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '[\s^2^(F) + 0.0004|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) +
0.0004|F|^2^]^-1^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2009747
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_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
O(1) -.3220(3) .6821(3) .63300(10) .0388(6)
O(2) .0055(3) .8316(3) .55190(10) .0344(7)
O(3) .1791(3) .5127(3) .51940(10) .0284(6)
O(4) -.1122(3) .4609(2) .65590(10) .0277(6)
O(5) .0405(3) .1286(3) .68180(10) .0313(6)
O(6) .3282(3) .0320(3) .55960(10) .0409(7)
O(7) .6468(3) .0537(3) .6641(2) .0427(8)
C(1) -.1528(4) .6249(3) .63480(10) .0256(7)
C(2) .0408(4) .7181(3) .6143(2) .0252(8)
C(3) .1896(4) .5693(3) .5983(2) .0232(7)
C(4) .1077(4) .4277(3) .6513(2) .0225(7)
C(5) .1269(4) .2397(3) .6244(2) .0232(7)
C(6) .3435(4) .1807(3) .6088(2) .0236(7)
C(7) .4565(5) .1309(5) .6819(2) .0384(10)
H(2) .079(4) .781(4) .658(2) .029(8)
H(3) .328(5) .603(3) .611(2) .018(6)
H(4) .150(4) .441(3) .703(2) .017(6)
H(5) .044(4) .229(3) .578(2) .018(7)
H(6) .411(5) .272(4) .582(2) .036(9)
H(O2) .102(6) .896(5) .551(2) .054(12)
H(O3) .253(5) .572(4) .495(2) .041(10)
H(O5) -.078(6) .127(5) .668(2) .057(12)
H(O6) .428(5) .013(4) .535(2) .037(9)
H(O7) .644(7) -.036(5) .651(2) .055(14)
H(71) .483(6) .233(5) .712(2) .057(11)
H(72) .388(5) .045(5) .715(2) .052(11)
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(4) C(4) 110.2(2) yes
O(1) C(1) O(4) 122.5(2) yes
O(1) C(1) C(2) 127.6(2) yes
O(4) C(1) C(2) 109.9(2) yes
O(2) C(2) C(1) 109.4(2) yes
O(2) C(2) C(3) 115.7(2) yes
C(1) C(2) C(3) 103.4(2) yes
O(3) C(3) C(2) 111.5(2) yes
O(3) C(3) C(4) 109.6(2) yes
C(2) C(3) C(4) 101.4(2) yes
O(4) C(4) C(3) 105.0(2) yes
O(4) C(4) C(5) 105.2(2) yes
C(3) C(4) C(5) 117.9(2) yes
O(5) C(5) C(4) 108.9(2) yes
O(5) C(5) C(6) 108.7(2) yes
C(4) C(5) C(6) 114.4(2) yes
O(6) C(6) C(5) 106.0(2) yes
O(6) C(6) C(7) 109.0(2) yes
C(5) C(6) C(7) 113.2(2) yes
O(7) C(7) C(6) 111.3(3) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
O(1) C(1) 1.202(3) yes
O(2) C(2) 1.403(3) yes
O(3) C(3) 1.427(3) yes
O(4) C(1) 1.339(3) yes
O(4) C(4) 1.478(3) yes
O(5) C(5) 1.425(3) yes
O(6) C(6) 1.425(3) yes
O(7) C(7) 1.424(4) yes
C(1) C(2) 1.509(4) yes
C(2) C(3) 1.533(3) yes
C(3) C(4) 1.519(4) yes
C(4) C(5) 1.522(3) yes
C(5) C(6) 1.526(4) yes
C(6) C(7) 1.511(4) 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) 179.2(2) yes
O(1) C(1) C(2) O(2) -36.0(4) yes
O(4) C(1) C(2) O(2) 143.5(2) yes
O(2) C(2) C(3) O(3) -32.7(3) yes
O(3) C(3) C(4) O(4) -88.0(2) yes
C(5) C(4) O(4) C(1) -144.5(2) yes
O(4) C(4) C(5) O(5) -63.1(3) yes
O(4) C(4) C(5) C(6) 175.1(2) yes
C(3) C(4) C(5) O(5) -179.7(2) yes
C(3) C(4) C(5) C(6) 58.5(3) yes
O(5) C(5) C(6) O(6) 78.2(2) yes
O(5) C(5) C(6) C(7) -41.2(3) yes
C(4) C(5) C(6) O(6) -159.8(2) yes
C(4) C(5) C(6) C(7) 80.8(3) yes
O(6) C(6) C(7) O(7) 54.1(3) yes
C(5) C(6) C(7) O(7) 171.7(2) yes
