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_7227999
_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_formula_moiety         '((C18 H20 O1 Se1), 0.33(C3 H8 O1))'
_chemical_formula_sum            'C19 H22.67 O1.33 Se'
_chemical_formula_weight         351.33
_chemical_name_common
;
SelenaDianin's Compound 0.33 IPA solvate, Type III cell
;
_chemical_name_systematic
; 
4-p-hydroxyphenyl-2,2,4-trimethylselenachroman 0.33 IPA solvate
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2017-04-01 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            288
_cell_length_a                   113.983(5)
_cell_length_b                   113.983(5)
_cell_length_c                   10.7937(7)
_cell_measurement_reflns_used    1009
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      22.450
_cell_measurement_theta_min      2.577
_cell_volume                     121445(11)
_computing_cell_refinement       'SMART V5.06/SAINT V6.02a (Bruker AXS, 1999)'
_computing_data_collection       'SMART V5.06 (Bruker AXS, 1999)'
_computing_data_reduction        'SAINT V6.02a (Bruker AXS, 1999)'
_computing_molecular_graphics
;
Bruker SHELXTL, <i>Mercury CSD 3.3</i> (Macrae <i>et al</i>., 2008) 
;
_computing_publication_material
;
Bruker SHELXTL, <i>Mercury CSD 3.3</i> (Macrae <i>et al</i>., 2008) 
;
_computing_structure_refinement
;
SHELXL-2013 (Sheldrick, 2013), SHELXL-2014/7 (Sheldrick, 2014) 
;
_computing_structure_solution
;
SHELXL-2013 (Sheldrick, 2013), SHELXL-2014/7 (Sheldrick, 2014) 
;
_diffrn_ambient_temperature      120(1)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measurement_device_type  'Bruker AXS 1K CCD area detector'
_diffrn_measurement_method       'narrow frame \w scans'
_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  0.0860
_diffrn_reflns_av_unetI/netI     0.0999
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.922
_diffrn_reflns_limit_h_max       134
_diffrn_reflns_limit_h_min       -139
_diffrn_reflns_limit_k_max       137
_diffrn_reflns_limit_k_min       -139
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            412985
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.922
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.032
_diffrn_reflns_theta_min         0.619
_exptl_absorpt_coefficient_mu    2.226
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.595496
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_description       Prism
_exptl_crystal_F_000             52224
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.450
_exptl_crystal_size_min          0.400
_refine_diff_density_max         2.228
_refine_diff_density_min         -2.908
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.491
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2996
_refine_ls_number_reflns         49107
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.491
_refine_ls_R_factor_all          0.1743
_refine_ls_R_factor_gt           0.1092
_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^)+(0.0850P)^2^+300.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2502
_refine_ls_wR_factor_ref         0.2638
_reflns_Friedel_coverage         0.000
_reflns_number_gt                29966
_reflns_number_total             49107
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ce00451f2.cif
_cod_data_source_block           csf178s
_cod_original_cell_volume        121445(14)
_cod_database_code               7227999
_shelx_estimated_absorpt_t_min   0.434
_shelx_estimated_absorpt_t_max   0.470
_shelxl_version_number           2014/6
_shelx_res_checksum              19264