An unprecedented Dianin clathrate structure with Z ′ (host) = 16
Frampton, Christopher Stephen; MacNicol, David D.; Gall, James H.; Mohd Ali, Hapipah; Azizan, Ainnul; Ketuly, Kamal; CrystEngComm  (2017) –; doi:10.1039/C7CE00451F

data_7227997
_publ_section_title
;
 An unprecedented Dianin clathrate structure with Z &#x2032; (host) = 16
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE00451F
_journal_year                    2017
_chemical_absolute_configuration ad
_chemical_formula_moiety         '(C18 H20 O S),(C18 H20 O2), 0.66(C3 H8 O)'
_chemical_formula_sum            'C38 H45.33 O3.67 S'
_chemical_formula_weight         592.80
_chemical_name_common
;
S-Thiadianin's, R-Dianin's IPA Quasiracemate, Type II cell
;
_chemical_name_systematic
'S-4-p-hydroxyphenyl-2,2,4-trimethylthiachroman, R-4-p-hydroxyphenyl-2,2,4-trimethylchroman, 0.33 IPA solvate'
_space_group_crystal_system      trigonal
_space_group_IT_number           146
_space_group_name_Hall           'R 3'
_space_group_name_H-M_alt        'R 3 :H'
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_atom_sites_solution_hydrogens   mixed
_audit_update_record
;
2015-05-13 deposited with the CCDC.
2017-04-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            36
_cell_length_a                   55.0808(9)
_cell_length_b                   55.0808(9)
_cell_length_c                   10.8542(2)
_cell_measurement_reflns_used    71964
_cell_measurement_temperature    90(1)
_cell_measurement_theta_max      76.9712
_cell_measurement_theta_min      3.2067
_cell_volume                     28518.6(8)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2001), <i>Mercury CSD 2.0</i> (Macrae <i>et al</i>., 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2001), <i>Mercury CSD 2.0</i> (Macrae <i>et al</i>., 2008)
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2001)'
_diffrn_ambient_temperature      90(1)
_diffrn_detector_area_resol_mean 10.5598
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_unetI/netI     0.0180
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       65
_diffrn_reflns_limit_h_min       -68
_diffrn_reflns_limit_k_max       68
_diffrn_reflns_limit_k_min       -68
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            205222
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.468
_diffrn_reflns_theta_min         3.209
_exptl_absorpt_coefficient_mu    1.203
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57631
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_description       Prism
_exptl_crystal_F_000             11472
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Isopropyl alcohol'
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.637
_refine_diff_density_min         -0.699
_refine_diff_density_rms         0.041
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.006(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1604
_refine_ls_number_reflns         25917
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0312
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0475P)^2^+20.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0810
_refine_ls_wR_factor_ref         0.0815
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                25644
_reflns_number_total             25917
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ce00451f2.cif
_cod_data_source_block           p13039_6
_cod_original_cell_volume        28518.6(11)
_cod_database_code               7227997
_shelx_estimated_absorpt_t_min   0.753
_shelx_estimated_absorpt_t_max   0.753
_shelx_res_checksum              10524