Selectivity and structure of mixed guest clathrates
le Roex, Tanya; Nassimbeni, Luigi R.; Weber, Edwin; New Journal of Chemistry 32 (2008) 856–; doi:10.1039/b718397f

data_7051853
_publ_section_title
;
 Selectivity and structure of mixed guest clathrates
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              856
_journal_paper_doi               10.1039/b718397f
_journal_volume                  32
_journal_year                    2008
_chemical_formula_moiety         'C38 H26 O2. 1.15(C4 H8 O). 0.85(C4 H10 O)'
_chemical_formula_sum            'C46 H44 O4'
_chemical_formula_weight         660.81
_chemical_name_common
;
9,9'-(Biphenyl-4,4'-diyl)difluoren-9-ol.
1.15(tetrahydrofuran). 0.85(diethyl ether) clathrate
;
_chemical_name_systematic
;
9,9'-(Biphenyl-4,4'-diyl)difluoren-9-ol. 1.15(tetrahydrofuran).
0.85(diethyl ether) clathrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 100.9860(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.1157(3)
_cell_length_b                   15.2709(4)
_cell_length_c                   15.7497(4)
_cell_measurement_reflns_used    44119
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.10
_cell_measurement_theta_min      1.02
_cell_volume                     3568.88(15)
_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 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0537
_diffrn_reflns_av_sigmaI/netI    0.0915
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14794
_diffrn_reflns_theta_full        27.11
_diffrn_reflns_theta_max         27.11
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       'clear rectangular blocks'
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.576
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         7794
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.1218
_refine_ls_R_factor_gt           0.0518
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0812P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1269
_refine_ls_wR_factor_ref         0.1523
_reflns_number_gt                4283
_reflns_number_total             7794
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b718397f.txt
_cod_data_source_block           H1.1.15THF.0.85Et2O
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7051853