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#$Date: 2016-03-26 22:19:53 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180500 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/69/7216956.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_7216956
loop_
_publ_author_name
'Caira, Mino R.'
'Nassimbeni, Luigi R.'
'Toda, Fumio'
'Vujovic, Dejana'
_publ_section_title
;
 Inclusion by a diol host compound: structure and dynamics of volatile
 guest exchange
;
_journal_issue                   11
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 2'
_journal_page_first              2119
_journal_paper_doi               10.1039/b105248a
_journal_year                    2001
_chemical_formula_sum            'C36 H28 O2 S2.53'
_chemical_formula_weight         573.70
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 94.521(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.2043(2)
_cell_length_b                   16.0186(5)
_cell_length_c                   11.4831(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1504.43(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_sigmaI/netI    0.0389
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6644
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    0.245
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             601
_refine_diff_density_max         1.143
_refine_diff_density_min         -0.599
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       0.008(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2545
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0932
_refine_ls_R_factor_gt           0.0733
_refine_ls_shift/su_max          1.523
_refine_ls_shift/su_mean         0.399
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1373P)²+2.1491P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2118
_refine_ls_wR_factor_ref         0.2286
_reflns_number_gt                1981
_reflns_number_total             2545
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b105248a.txt
_cod_data_source_block           c:\dejana\struct~1\thesis~1\t7thios\t7thios
_cod_database_code               7216956
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
O1 O 0.1487(3) 0.53485(15) 0.33938(19) 0.0281(6) Uani 1 1 d D
C2 C 0.1190(4) 0.4827(2) 0.1456(3) 0.0253(8) Uani 1 1 d .
C1 C 0.2053(4) 0.4712(2) 0.2630(3) 0.0236(8) Uani 1 1 d .
C1A C 0.3906(4) 0.4790(2) 0.2596(3) 0.0231(8) Uani 1 1 d .
C3 C 0.0433(4) 0.4936(2) 0.0530(3) 0.0257(8) Uani 1 1 d .
C2A C 0.4630(4) 0.5139(2) 0.1657(3) 0.0280(8) Uani 1 1 d .
H2A H 0.3987 0.5283 0.0984 0.034 Uiso 1 1 calc R
C6A C 0.4897(4) 0.4565(2) 0.3579(3) 0.0296(8) Uani 1 1 d .
H6A H 0.4432 0.4324 0.4211 0.036 Uiso 1 1 calc R
C1B C 0.1574(4) 0.3872(2) 0.3114(3) 0.0249(8) Uani 1 1 d .
C3A C 0.6303(4) 0.5273(2) 0.1715(3) 0.0330(9) Uani 1 1 d .
H3A H 0.6775 0.5511 0.1084 0.040 Uiso 1 1 calc R
C4A C 0.7264(4) 0.5057(2) 0.2698(3) 0.0333(9) Uani 1 1 d .
H4A H 0.8385 0.5155 0.2737 0.040 Uiso 1 1 calc R
C5A C 0.6564(4) 0.4693(2) 0.3632(3) 0.0339(9) Uani 1 1 d .
H5A H 0.7216 0.4536 0.4295 0.041 Uiso 1 1 calc R
C5B C 0.0384(5) 0.3019(3) 0.4556(4) 0.0475(11) Uani 1 1 d .
H5B H -0.0094 0.2979 0.5262 0.057 Uiso 1 1 calc R
C2B C 0.1942(5) 0.3143(2) 0.2518(3) 0.0350(9) Uani 1 1 d .
H2B H 0.2475 0.3179 0.1834 0.042 Uiso 1 1 calc R
C6B C 0.0797(4) 0.3799(2) 0.4143(3) 0.0349(9) Uani 1 1 d .
H6B H 0.0553 0.4276 0.4557 0.042 Uiso 1 1 calc R
C3B C 0.1524(5) 0.2371(2) 0.2934(4) 0.0455(11) Uani 1 1 d .
H3B H 0.1811 0.1891 0.2544 0.055 Uiso 1 1 calc R
C4B C 0.06689(16) 0.23056(7) 0.39403(10) 0.0503(12) Uani 1 1 d .
H4B H 0.0302 0.1790 0.4186 0.060 Uiso 1 1 calc R
S1G S 0.65392(16) 0.28740(7) 0.73565(10) 0.0346(6) Uani 0.599(3) 1 d PR
S3G S 0.66912(16) 0.18618(7) 0.55815(10) 0.0415(9) Uani 0.401(3) 1 d PR
C5G C 0.51700(16) 0.30939(7) 0.62795(10) 0.0513(12) Uani 1 1 d R
H5G H 0.395(6) 0.371(3) 0.613(4) 0.062 Uiso 1 1 d .
C4G C 0.5323(6) 0.2544(3) 0.5340(4) 0.0515(12) Uani 1 1 d .
H4G H 0.4675 0.2579 0.4640 0.062 Uiso 1 1 calc R
C2G C 0.7317(6) 0.2089(3) 0.6763(5) 0.0595(14) Uani 1 1 d .
H2G H 0.8149 0.1782 0.7159 0.071 Uiso 1 1 calc R
H1 H 0.195(6) 0.587(2) 0.310(4) 0.070(15) Uiso 1 1 d 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_3
C3 C2 C1 177.1(3) .
O1 C1 C2 108.1(3) .
O1 C1 C1B 107.3(2) .
C2 C1 C1B 108.9(3) .
O1 C1 C1A 109.0(3) .
C2 C1 C1A 111.8(3) .
C1B C1 C1A 111.6(3) .
C6A C1A C2A 118.6(3) .
C6A C1A C1 118.6(3) .
C2A C1A C1 122.6(3) .
C2 C3 C3 179.7(5) 3_565
C3A C2A C1A 120.5(3) .
C5A C6A C1A 120.9(3) .
C6B C1B C2B 118.6(3) .
C6B C1B C1 122.3(3) .
C2B C1B C1 119.2(3) .
C4A C3A C2A 120.3(3) .
C3A C4A C5A 119.8(3) .
C6A C5A C4A 119.9(3) .
C4B C5B C6B 121.2(4) .
C3B C2B C1B 120.6(3) .
C5B C6B C1B 120.4(4) .
C2B C3B C4B 120.5(3) .
C5B C4B C3B 118.6(3) .
C2G S1G C5G 96.95(18) .
C2G S3G C4G 100.6(3) .
C4G C5G S1G 110.2(2) .
C5G C4G S3G 113.9(3) .
S3G C2G S1G 118.2(3) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C1 1.446(4) .
C2 C3 1.201(5) .
C2 C1 1.484(4) .
C1 C1B 1.520(5) .
C1 C1A 1.529(4) .
C1A C6A 1.385(5) .
C1A C2A 1.389(5) .
C3 C3 1.376(6) 3_565
C2A C3A 1.386(5) .
C6A C5A 1.380(5) .
C1B C6B 1.391(5) .
C1B C2B 1.399(5) .
C3A C4A 1.369(5) .
C4A C5A 1.386(5) .
C5B C4B 1.374(5) .
C5B C6B 1.388(5) .
C2B C3B 1.378(5) .
C3B C4B 1.402(5) .
S1G C2G 1.588(6) .
S1G C5G 1.6421 .
S3G C2G 1.459(5) .
S3G C4G 1.575(5) .
C5G C4G 1.406(4) .
