Inclusion compounds of 1,1,6,6-tetraphenylhexa-2,4-diyne-1,6-diol with DMF and DMSO: structures, selectivity and kinetics of desolvationComplexation with diol host compounds. Part 34. For Part 33, see ref. 3.
Caira, Mino R.; Jacobs, Ayesha; Nassimbeni, Luigi R.; Toda, Fumio; CrystEngComm 5 (2003) 150–; doi:10.1039/b302548a

data_7204632
_publ_section_title
;
 Inclusion compounds of 1,1,6,6-tetraphenylhexa-2,4-diyne-1,6-diol with
 DMF and DMSO: structures, selectivity and kinetics of
 desolvationComplexation with diol host compounds. Part 34. For Part
 33, see ref. 3.
;
_journal_issue                   28
_journal_name_full               CrystEngComm
_journal_page_first              150
_journal_paper_doi               10.1039/b302548a
_journal_volume                  5
_journal_year                    2003
_chemical_formula_moiety         'C30 H22 O2.2(C2 H6 S O)'
_chemical_formula_sum            'C34 H34 O4 S2'
_chemical_formula_weight         570.73
_chemical_name_common
;1,1,6,6-tetraphenylhexa-2,4-diyne-1,6-diol dimethylsulphoxide
clathrate
;
_chemical_name_systematic
; 
1,1,6,6-tetraphenylhexa-2,4-diyne-1,6-diol dimethylsulphoxide clathrate  
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                   11.377(2)
_cell_length_b                   15.982(3)
_cell_length_c                   16.191(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2944.0(9)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (2000)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'X-seed (Barbour, 1999)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nonius Kappa CCD diffractometer'
_diffrn_measurement_method       '1\% \f scans and \w scans'
_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  0.0192
_diffrn_reflns_av_sigmaI/netI    0.0309
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5047
_diffrn_reflns_theta_full        25.32
_diffrn_reflns_theta_max         25.32
_diffrn_reflns_theta_min         2.52
_exptl_absorpt_coefficient_mu    0.218
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate-like
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.496
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.226
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         2694
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.225
_refine_ls_R_factor_all          0.1096
_refine_ls_R_factor_gt           0.0970
_refine_ls_shift/su_max          0.042
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+19.1966P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2060
_refine_ls_wR_factor_ref         0.2108
_reflns_number_gt                2286
_reflns_number_total             2694
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b302548a.txt
_cod_data_source_block           c:\t7dmso
_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 
;
_cod_original_cell_volume        2944.0(10)
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7204632