#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/12/2001264.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_2001264
loop_
_publ_author_name
'Rodier, N.'
'Ronco, G.'
'Julien, R.'
'Postel, D.'
'Villa, P.'
_publ_section_title
;
 2,4:3,5-Di-O-méthylène-1-p-toluènesulfonylxylitol
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2032
_journal_page_last               2033
_journal_paper_doi               10.1107/S0108270193005153
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C14 H18 O7 S'
_chemical_formula_weight         330.4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 117.50(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.466(5)
_cell_length_b                   9.554(2)
_cell_length_c                   18.936(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      28.93
_cell_measurement_theta_min      16.77
_cell_volume                     3123.8(14)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       θ/2θ
_diffrn_radiation_type           CuK\=\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            2315
_diffrn_reflns_theta_max         60
_diffrn_standards_decay_%        <9
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.09
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            incolore
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_description       'plaquette hexagonale'
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.36(5)
_refine_diff_density_min         -0.21(5)
_refine_ls_extinction_coef       5.9E-7(2)
_refine_ls_extinction_method     'Stout & Jensen (1968)'
_refine_ls_goodness_of_fit_obs   1.94
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     254
_refine_ls_number_reflns         1907
_refine_ls_R_factor_obs          0.043
_refine_ls_shift/esd_max         0.06
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      '1 pour toutes les r\'eflexions'
_refine_ls_wR_factor_obs         0.042
_reflns_number_observed          1907
_reflns_number_total             2315
_reflns_observed_criterion       I>=3\s(I)
_cod_data_source_file            pa1045.cif
_cod_data_source_block           pa1045_structure_1_of_1
_cod_original_cell_volume        3124(3)
_cod_original_formula_sum        'C14 H18 O7 S1'
_cod_database_code               2001264
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C(1) .3118(2) .1340(4) .4402(2)
C(2) .3092(2) .1629(4) .3620(2)
C(3) .2282(2) .1702(4) .2947(2)
C(4) .2275(2) .1739(4) .2148(2)
C(5) .1486(2) .1534(5) .1477(2)
O(6) .1124(2) .0339(4) .1621(2)
C(7) .1113(2) .0477(5) .2348(2)
O(8) .18650(10) .0504(3) .30000(10)
O(9) .27630(10) .0654(3) .21000(10)
C(10) .3508(2) .0724(5) .2737(2)
O(11) .35160(10) .0535(3) .34750(10)
O(12) .39100(10) .1538(2) .50170(10)
S(13) .41135(5) .10562(9) .58852(5)
O(14) .35230(10) .1508(3) .60740(10)
O(15) .48880(10) .1520(3) .6354(2)
C(16) .4092(2) -.0773(3) .5821(2)
C(17) .4649(2) -.1448(4) .5684(2)
C(18) .4628(2) -.2895(4) .5632(2)
C(19) .4065(2) -.3659(4) .5707(2)
C(20) .3516(2) -.2962(4) .5844(2)
C(21) .3519(2) -.1509(4) .5897(2)
C(22) .4037(3) -.5231(4) .5615(3)
H(1) .287(2) .193(5) .455(2)
H'(1) .301(2) .047(5) .446(2)
H(2) .338(2) .246(5) .369(2)
H(3) .208(2) .244(5) .302(2)
H(4) .247(2) .253(5) .210(2)
H(5) .147(3) .137(6) .086(3)
H'(5) .119(3) .232(6) .138(3)
H(7) .086(3) .141(6) .239(3)
H'(7) .086(3) -.043(6) .247(3)
H(10) .371(2) .167(5) .273(2)
H'(10) .386(2) -.008(5) .266(2)
H(17) .506(2) -.095(5) .564(2)
H(18) .499(2) -.336(5) .552(2)
H(20) .309(2) -.347(5) .584(2)
H(21) .308(2) -.099(5) .600(2)
H(22) .362(3) -.538(6) .491(3)
H'(22) .368(3) -.553(6) .556(3)
H"(22) .453(3) -.557(6) .597(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
C(2) C(1) O(12) 108.1(3) yes
C(1) C(2) C(3) 113.2(3) yes
C(1) C(2) O(11) 107.3(3) yes
C(3) C(2) O(11) 110.0(3) yes
C(2) C(3) C(4) 111.8(3) yes
C(2) C(3) O(8) 108.0(3) yes
C(4) C(3) O(8) 110.3(3) yes
C(3) C(4) C(5) 112.4(4) yes
C(3) C(4) O(9) 110.2(3) yes
C(5) C(4) O(9) 107.7(3) yes
C(4) C(5) O(6) 110.4(3) yes
C(5) O(6) C(7) 110.2(3) yes
O(6) C(7) O(8) 112.4(4) yes
C(3) O(8) C(7) 110.2(3) yes
C(4) O(9) C(10) 111.4(3) yes
O(9) C(10) O(11) 112.6(3) yes
C(2) O(11) C(10) 110.7(3) yes
C(1) O(12) S(13) 117.6(2) yes
O(12) S(13) O(14) 109.40(10) yes
O(12) S(13) O(15) 104.1(2) yes
O(12) S(13) C(16) 103.50(10) yes
O(14) S(13) O(15) 119.8(2) yes
O(14) S(13) C(16) 109.0(2) yes
O(15) S(13) C(16) 109.80(10) yes
S(13) C(16) C(17) 118.8(3) yes
S(13) C(16) C(21) 119.7(3) yes
C(17) C(16) C(21) 121.5(3) yes
C(16) C(17) C(18) 118.6(4) yes
C(17) C(18) C(19) 121.3(4) yes
C(18) C(19) C(20) 119.1(3) yes
C(18) C(19) C(22) 120.2(4) yes
C(20) C(19) C(22) 120.8(4) yes
C(19) C(20) C(21) 121.1(4) yes
C(16) C(21) C(20) 118.5(4) 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) 1.484(5) yes
C(1) O(12) 1.452(3) yes
C(2) C(3) 1.504(4) yes
C(2) O(11) 1.435(5) yes
C(3) C(4) 1.507(6) yes
C(3) O(8) 1.433(5) yes
C(4) C(5) 1.486(5) yes
C(4) O(9) 1.437(5) yes
C(5) O(6) 1.431(6) yes
O(6) C(7) 1.395(6) yes
C(7) O(8) 1.414(4) yes
O(9) C(10) 1.394(4) yes
C(10) O(11) 1.403(5) yes
O(12) S(13) 1.571(2) yes
S(13) O(14) 1.420(3) yes
S(13) O(15) 1.421(2) yes
S(13) C(16) 1.751(3) yes
C(16) C(17) 1.384(5) yes
C(16) C(21) 1.381(5) yes
C(17) C(18) 1.386(5) yes
C(18) C(19) 1.378(6) yes
C(19) C(20) 1.381(6) yes
C(19) C(22) 1.510(5) yes
C(20) C(21) 1.391(5) yes
C(1) H(1) .88(5) no
C(1) H'(1) .87(4) no
C(2) H(2) .95(4) no
C(3) H(3) .85(5) no
C(4) H(4) .87(5) no
C(5) H(5) 1.16(6) no
C(5) H'(5) .91(5) no
C(7) H(7) 1.04(6) no
C(7) H'(7) 1.07(6) no
C(10) H(10) .99(5) no
C(10) H'(10) 1.09(5) no
C(17) H(17) .97(5) no
C(18) H(18) .94(5) no
C(20) H(20) .95(5) no
C(21) H(21) 1.07(5) no
C(22) H(22) 1.21(4) no
C(22) H'(22) .71(6) no
C(22) H"(22) .94(4) no
