Tunable clathrates
Caira, Mino R.; Roex, Tanya le; Nassimbeni, Luigi R.; Chemical Communications  (2001) 2128–; doi:10.1039/b106080p

data_7114863
_publ_section_title
;
 Tunable clathrates
;
_journal_issue                   20
_journal_name_full               'Chemical Communications'
_journal_page_first              2128
_journal_paper_doi               10.1039/b106080p
_journal_year                    2001
_chemical_formula_moiety         'C34 H36 O2.4(C2 H6 O S) '
_chemical_formula_sum            'C42 H60 O6 S4'
_chemical_formula_weight         789.14
_chemical_melting_point          279.0(10)
_chemical_name_common            none
_chemical_name_systematic
; 
trans-9,10-dihydroxy-9,10-di-p-tert-butlyphenyl-9,10-dihydroanthracene.
4(dimethyl sulfoxide) clathrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                72.87(3)
_cell_angle_beta                 80.07(3)
_cell_angle_gamma                71.66(3)
_cell_formula_units_Z            1
_cell_length_a                   9.0330(18)
_cell_length_b                   9.1302(18)
_cell_length_c                   14.404(3)
_cell_measurement_reflns_used    3823
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.37
_cell_measurement_theta_min      1.49
_cell_volume                     1073.4(4)
_computing_cell_refinement       'Collect (Nonius, 2000)'
_computing_data_collection       'Collect (Nonius, 2000)'
_computing_data_reduction        'Collect (Nonius, 2000)'
_computing_molecular_graphics    'WebLab ViewerPro (1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'Combination of phi and omega'
_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  0.0262
_diffrn_reflns_av_sigmaI/netI    0.0780
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5632
_diffrn_reflns_theta_full        25.37
_diffrn_reflns_theta_max         25.37
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    0.265
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'clear plates'
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.808
_refine_diff_density_min         -1.127
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       0.005(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   2.224
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         3823
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      2.259
_refine_ls_R_factor_all          0.1863
_refine_ls_R_factor_gt           0.1283
_refine_ls_shift/su_max          0.707
_refine_ls_shift/su_mean         0.041
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3476
_refine_ls_wR_factor_ref         0.3691
_reflns_number_gt                2322
_reflns_number_total             3823
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b106080p.txt
_cod_data_source_block           c:\struct~1\tbddmso\ddddmso
_cod_depositor_comments
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The following automatic conversions were performed:

'_chemical_melting_point' value '278-280' was changed to '279.0(10)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

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_sg_symbol_H-M      P-1
_cod_database_code               7114863