#------------------------------------------------------------------------------
#$Date: 2017-07-05 13:31:56 +0300 (Wed, 05 Jul 2017) $
#$Revision: 198471 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/39/2003951.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_2003951
loop_
_publ_author_name
'Shalaby, M. A.'
'Fronczek, F. R.'
'Voll, R. J.'
'Younathan, E. S.'
_publ_section_title
3,4-Di-O-acetyl-2,5-anhydro-1,6-di-O-(p-tolylsulfonyl)-<small>D</small>-mannitol
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1921
_journal_page_last               1923
_journal_paper_doi               10.1107/S0108270195003519
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C24 H28 O11 S2'
_chemical_formula_weight         556.6
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 93.359(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.885(2)
_cell_length_b                   5.6895(4)
_cell_length_c                   14.889(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    299
_cell_measurement_theta_max      25
_cell_measurement_theta_min      11
_cell_volume                     1343.3(3)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            1566
_diffrn_reflns_theta_max         75
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_time  166.6
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.3
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.932
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.17
_refine_diff_density_min         -0.24
_refine_ls_extinction_coef       6.8E-6(6)
_refine_ls_extinction_method     '(I + gIc)⁻¹ applied to Fc'
_refine_ls_goodness_of_fit_obs   2.295
_refine_ls_number_parameters     200
_refine_ls_number_reflns         1449
_refine_ls_R_factor_obs          0.030
_refine_ls_shift/esd_max         0.07
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fₒ²/[σ²(I) + (0.02Fₒ²)²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.041
_reflns_number_observed          1449
_reflns_number_total             1524
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            sz1011.cif
_cod_data_source_block           structure
_cod_depositor_comments
;
 Changing the space group from 'P 1' to 'C 2y' after consulting the original
 publication. All related space group information was changed accordingly.

 Antanas Vaitkus,
 2017-07-05

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 4F~o~^2^/[\s^2^(I) +
(0.02F~o~^2^)^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 4F~o~^2^/[\s^2^(I) + (0.02F~o~^2^)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1343.4(5)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2003951
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z
3 x+1/2,y+1/2,z
4 -x+1/2,y+1/2,-z
loop_
_atom_site_label
_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
S 0.55514(4) 0 0.27223(4) 0.0605(1) Uani ?
O1 0.5593(1) 0.0677(3) 0.1704(1) 0.0644(4) Uani ?
O2 0.5000 0.1971(5) 0 0.0762(6) Uani ?
O3 0.4952(1) 0.1447(4) 0.3128(1) 0.0766(5) Uani ?
O4 0.5446(1) -0.2483(4) 0.2708(1) 0.0831(6) Uani ?
O5 0.5932(1) 0.6432(3) -0.0599(1) 0.0628(4) Uani ?
O6 0.6917(1) 0.8272(5) 0.0274(1) 0.0817(6) Uani ?
C1 0.5521(1) 0.3168(4) 0.1473(1) 0.0592(5) Uani ?
C2 0.5614(1) 0.3376(4) 0.0481(1) 0.0560(5) Uani ?
C3 0.5460(1) 0.5899(4) 0.0170(1) 0.0542(5) Uani ?
C4 0.6561(1) 0.0665(4) 0.3190(1) 0.0572(5) Uani ?
C5 0.7217(2) -0.0874(6) 0.3067(2) 0.0800(8) Uani ?
C6 0.8005(2) -0.0391(7) 0.3462(2) 0.091(1) Uani ?
C7 0.8153(2) 0.1595(8) 0.3968(2) 0.0858(9) Uani ?
C8 0.7493(2) 0.3111(7) 0.4071(2) 0.0860(9) Uani ?
C9 0.6699(2) 0.2699(5) 0.3684(2) 0.0727(7) Uani ?
C10 0.9013(2) 0.208(1) 0.4425(2) 0.127(1) Uani ?
C11 0.6636(1) 0.7738(5) -0.0462(2) 0.0624(6) Uani ?
C12 0.6986(2) 0.8390(8) -0.1326(2) 0.099(1) Uani ?
H1a 0.596(1) 0.399(6) 0.181(1) 0.080(8) Uiso ?
H1b 0.501(1) 0.357(6) 0.167(1) 0.065(7) Uiso ?
H2 0.616(1) 0.289(5) 0.038(1) 0.057(6) Uiso ?
H3 0.557(1) 0.700(5) 0.063(1) 0.055(6) Uiso ?
H5 0.708(1) -0.206(7) 0.273(2) 0.10(1) Uiso ?
H6 0.841(2) -0.136(9) 0.340(2) 0.15(1) Uiso ?
H8 0.755(2) 0.439(8) 0.439(2) 0.12(1) Uiso ?
H9 0.627(1) 0.369(7) 0.376(2) 0.10(1) Uiso ?
H10a 0.9438 0.1805 0.4013 0.1666 Uiso calc
H10b 0.9102 0.1057 0.4928 0.1666 Uiso calc
H10c 0.9041 0.3662 0.4623 0.1666 Uiso calc
H12a 0.6615 0.7878 -0.1810 0.1284 Uiso calc
H12b 0.7521 0.7665 -0.1370 0.1284 Uiso calc
H12c 0.7049 1.0050 -0.1355 0.1284 Uiso calc
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
O1 S O3 109.60(10) yes
O1 S O4 104.00(10) yes
O1 S C4 103.96(9) yes
O3 S O4 120.00(10) yes
O3 S C4 109.10(10) yes
O4 S C4 109.00(10) yes
S O1 C1 117.30(10) yes
C2 O2 C2' 111.6(2) yes
C3 O5 C11 117.6(2) yes
O1 C1 C2 107.4(2) yes
O2 C2 C1 110.4(2) yes
O2 C2 C3 106.5(2) yes
C1 C2 C3 110.5(2) yes
O5 C3 C2 111.1(2) yes
O5 C3 C3' 105.7(2) yes
C2 C3 C3' 103.6(2) yes
S C4 C5 119.4(2) yes
S C4 C9 120.4(2) yes
C5 C4 C9 120.2(2) yes
C4 C5 C6 119.4(3) yes
C5 C6 C7 121.4(3) yes
C6 C7 C8 118.2(3) yes
C6 C7 C10 121.2(3) yes
C8 C7 C10 120.6(4) yes
C7 C8 C9 122.2(3) yes
C4 C9 C8 118.6(3) yes
O5 C11 O6 122.6(2) yes
O5 C11 C12 111.0(2) yes
O6 C11 C12 126.3(2) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
S O1 1.570(2) yes
S O3 1.420(2) yes
S O4 1.423(2) yes
S C4 1.751(2) yes
O1 C1 1.461(3) yes
O2 C2 1.421(3) yes
O5 C3 1.437(3) yes
O5 C11 1.348(3) yes
O6 C11 1.199(3) yes
C1 C2 1.497(3) yes
C2 C3 1.523(3) yes
C3 C3' 1.518(3) yes
C4 C5 1.382(4) yes
C4 C9 1.382(4) yes
C5 C6 1.379(4) yes
C6 C7 1.371(5) yes
C7 C8 1.373(5) yes
C7 C10 1.515(4) yes
C8 C9 1.376(4) yes
C11 C12 1.478(4) yes
