#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/16/7051618.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7051618
loop_
_publ_author_name
'Craythorne, Steven J.'
'Pollock, Ciara L.'
'Blake, Alexander J.'
'Nieuwenhuyzen, Mark'
'Marr, Andrew C.'
'Marr, Patricia C.'
_publ_section_title
;
 A low molecular weight hydro and organogelator derived from an
 isohexide and sol--gel transcription of the alcogel
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              479
_journal_paper_doi               10.1039/b814274b
_journal_volume                  33
_journal_year                    2009
_chemical_formula_sum            'C8 H14 O8 S2'
_chemical_formula_weight         302.31
_chemical_name_systematic
;
?
;
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.4647(8)
_cell_length_b                   11.1834(17)
_cell_length_c                   20.479(3)
_cell_measurement_reflns_used    4557
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.03
_cell_measurement_theta_min      2.70
_cell_volume                     1251.6(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_sigmaI/netI    0.0255
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            10002
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    0.455
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.194
_refine_diff_density_min         -0.166
_refine_diff_density_rms         0.037
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.14(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    calc
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         2209
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0291
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0376P)²+0.2091P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0693
_refine_ls_wR_factor_ref         0.0719
_reflns_number_gt                1986
_reflns_number_total             2209
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b814274b.txt
_cod_data_source_block           dmixetom
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1251.5(3)
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               7051618
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -1.0027(5) -1.1223(3) -0.48273(15) 0.0590(8) Uani 1 1 d . . .
H1A H -1.1184 -1.1377 -0.5170 0.088 Uiso 1 1 calc R . .
H1B H -1.0871 -1.0917 -0.4452 0.088 Uiso 1 1 calc R . .
H1C H -0.9204 -1.1953 -0.4714 0.088 Uiso 1 1 calc R . .
O2 O -0.6628(5) -1.0633(3) -0.56383(10) 0.1032(9) Uani 1 1 d . . .
S3 S -0.78895(14) -1.01757(6) -0.50935(3) 0.0503(2) Uani 1 1 d . . .
O3 O -0.9060(5) -0.90484(17) -0.51306(11) 0.0818(8) Uani 1 1 d . . .
O5 O -0.5892(3) -1.01447(15) -0.45381(8) 0.0428(4) Uani 1 1 d . . .
C6 C -0.6424(4) -0.95163(18) -0.39297(10) 0.0327(5) Uani 1 1 d . . .
H6A H -0.8117 -0.9637 -0.3786 0.039 Uiso 1 1 calc R . .
C7 C -0.4598(4) -0.9962(2) -0.34361(11) 0.0368(5) Uani 1 1 d . . .
H7A H -0.5201 -0.9838 -0.2996 0.044 Uiso 1 1 calc R . .
H7B H -0.4286 -1.0808 -0.3498 0.044 Uiso 1 1 calc R . .
O8 O -0.2422(3) -0.92828(14) -0.35448(8) 0.0385(4) Uani 1 1 d . . .
C9 C -0.3134(4) -0.81028(19) -0.37365(11) 0.0347(5) Uani 1 1 d . . .
H9A H -0.2041 -0.7798 -0.4077 0.042 Uiso 1 1 calc R . .
C10 C -0.5782(4) -0.8197(2) -0.39953(11) 0.0339(5) Uani 1 1 d . . .
H10A H -0.5922 -0.7917 -0.4447 0.041 Uiso 1 1 calc R . .
O11 O -0.7278(3) -0.75181(13) -0.35597(8) 0.0397(4) Uani 1 1 d . . .
C12 C -0.5748(4) -0.6589(2) -0.33015(12) 0.0406(6) Uani 1 1 d . . .
H12A H -0.6431 -0.6266 -0.2902 0.049 Uiso 1 1 calc R . .
H12B H -0.5554 -0.5946 -0.3615 0.049 Uiso 1 1 calc R . .
C13 C -0.3326(4) -0.7205(2) -0.31717(10) 0.0361(5) Uani 1 1 d . . .
H13A H -0.1952 -0.6642 -0.3163 0.043 Uiso 1 1 calc R . .
O14 O -0.3619(3) -0.78419(14) -0.25543(7) 0.0412(4) Uani 1 1 d . . .
S15 S -0.17211(12) -0.77085(6) -0.19788(3) 0.04070(17) Uani 1 1 d . . .
C16 C 0.0507(5) -0.8785(2) -0.21454(12) 0.0467(7) Uani 1 1 d . . .
H16A H 0.1278 -0.8606 -0.2555 0.070 Uiso 1 1 calc R . .
H16B H -0.0245 -0.9560 -0.2168 0.070 Uiso 1 1 calc R . .
H16C H 0.1713 -0.8780 -0.1805 0.070 Uiso 1 1 calc R . .
O17 O -0.0623(4) -0.65531(15) -0.20137(10) 0.0636(6) Uani 1 1 d . . .
O18 O -0.3073(4) -0.8022(2) -0.14167(9) 0.0714(6) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 S3 O3 120.16(17) . . ?
O2 S3 O5 103.92(14) . . ?
O3 S3 O5 109.38(10) . . ?
O2 S3 C1 109.39(16) . . ?
O3 S3 C1 108.22(16) . . ?
O5 S3 C1 104.67(12) . . ?
C6 O5 S3 119.22(14) . . ?
O5 C6 C7 106.34(18) . . ?
O5 C6 C10 110.20(17) . . ?
C7 C6 C10 103.14(19) . . ?
O8 C7 C6 105.73(17) . . ?
C7 O8 C9 107.86(16) . . ?
O8 C9 C13 114.54(18) . . ?
O8 C9 C10 106.61(18) . . ?
C13 C9 C10 103.84(19) . . ?
O11 C10 C6 109.16(18) . . ?
O11 C10 C9 106.59(18) . . ?
C6 C10 C9 104.60(19) . . ?
C10 O11 C12 106.36(17) . . ?
O11 C12 C13 104.18(17) . . ?
O14 C13 C12 106.14(19) . . ?
O14 C13 C9 109.90(18) . . ?
C12 C13 C9 102.98(19) . . ?
C13 O14 S15 121.94(14) . . ?
O18 S15 O17 119.07(14) . . ?
O18 S15 O14 104.00(11) . . ?
O17 S15 O14 108.96(11) . . ?
O18 S15 C16 110.66(13) . . ?
O17 S15 C16 108.74(14) . . ?
O14 S15 C16 104.32(11) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 S3 1.742(3) . ?
O2 S3 1.408(2) . ?
S3 O3 1.416(2) . ?
S3 O5 1.5770(18) . ?
O5 C6 1.460(3) . ?
C6 C7 1.505(3) . ?
C6 C10 1.522(3) . ?
C7 O8 1.429(3) . ?
O8 C9 1.431(3) . ?
C9 C13 1.536(3) . ?
C9 C10 1.544(3) . ?
C10 O11 1.429(3) . ?
O11 C12 1.434(3) . ?
C12 C13 1.515(3) . ?
C13 O14 1.460(3) . ?
O14 S15 1.5769(17) . ?
S15 O18 1.4120(19) . ?
S15 O17 1.4264(19) . ?
S15 C16 1.746(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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 S3 O5 C6 169.01(19) . . . . ?
O3 S3 O5 C6 39.5(2) . . . . ?
C1 S3 O5 C6 -76.25(19) . . . . ?
S3 O5 C6 C7 162.47(15) . . . . ?
S3 O5 C6 C10 -86.4(2) . . . . ?
O5 C6 C7 O8 82.6(2) . . . . ?
C10 C6 C7 O8 -33.4(2) . . . . ?
C6 C7 O8 C9 34.7(2) . . . . ?
C7 O8 C9 C13 93.1(2) . . . . ?
C7 O8 C9 C10 -21.2(2) . . . . ?
O5 C6 C10 O11 152.96(17) . . . . ?
C7 C6 C10 O11 -93.8(2) . . . . ?
O5 C6 C10 C9 -93.3(2) . . . . ?
C7 C6 C10 C9 19.9(2) . . . . ?
O8 C9 C10 O11 115.35(19) . . . . ?
C13 C9 C10 O11 -6.0(2) . . . . ?
O8 C9 C10 C6 -0.2(2) . . . . ?
C13 C9 C10 C6 -121.53(18) . . . . ?
C6 C10 O11 C12 141.69(19) . . . . ?
C9 C10 O11 C12 29.2(2) . . . . ?
C10 O11 C12 C13 -41.1(2) . . . . ?
O11 C12 C13 O14 -79.7(2) . . . . ?
O11 C12 C13 C9 35.8(2) . . . . ?
O8 C9 C13 O14 -20.8(3) . . . . ?
C10 C9 C13 O14 95.0(2) . . . . ?
O8 C9 C13 C12 -133.60(19) . . . . ?
C10 C9 C13 C12 -17.8(2) . . . . ?
C12 C13 O14 S15 -129.23(17) . . . . ?
C9 C13 O14 S15 120.07(18) . . . . ?
C13 O14 S15 O18 156.74(18) . . . . ?
C13 O14 S15 O17 28.8(2) . . . . ?
C13 O14 S15 C16 -87.22(19) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 10308879
