Inclusion of volatile guests by a tetrapedal host: structure and kinetics.
Jacobs, Ayesha; le Roex, Tanya; Nassimbeni, Luigi R.; Toda, Fumio; Organic & biomolecular chemistry 4 (2006) 2452–2457; doi:10.1039/b602367n

data_7151206
_publ_section_title
;
 Inclusion of volatile guests by a tetrapedal host: structure and
 kinetics.
;
_journal_issue                   12
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              2452
_journal_page_last               2457
_journal_paper_doi               10.1039/b602367n
_journal_volume                  4
_journal_year                    2006
_chemical_formula_moiety         'C62 H44 O4. 2(C4 H8 O2)'
_chemical_formula_sum            'C70 H60 O8'
_chemical_formula_weight         1029.18
_chemical_name_common
;tetra(3-hydroxy-3,3-diphenyl-2-propynyl)ethene.2(1,4-dioxane)
clathrate
;
_chemical_name_systematic
;
tetra(3-hydroxy-3,3-diphenyl-2-propynyl)ethene.2(1,4-dioxane) 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                99.167(1)
_cell_angle_beta                 105.288(1)
_cell_angle_gamma                99.795(1)
_cell_formula_units_Z            1
_cell_length_a                   8.6664(2)
_cell_length_b                   12.6143(2)
_cell_length_c                   13.1928(3)
_cell_measurement_reflns_used    22846
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      1.02
_cell_volume                     1338.93(5)
_computing_cell_refinement       'Collect (Nonius, 2000)'
_computing_data_collection       'Collect (Nonius, 2000)'
_computing_data_reduction        'Collect (Nonius, 2000)'
_computing_molecular_graphics    'XSEED, a graphical interface to SHELX (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      113(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0226
_diffrn_reflns_av_sigmaI/netI    0.0420
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11889
_diffrn_reflns_theta_full        27.91
_diffrn_reflns_theta_max         27.91
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.298
_refine_diff_density_min         -0.223
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         6375
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0416
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0473P)^2^+0.2063P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0946
_refine_ls_wR_factor_ref         0.1034
_reflns_number_gt                4789
_reflns_number_total             6375
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b602367n.txt
_cod_data_source_block           c:\tetdiox2
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7151206