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_7051857
_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         '1.5(C28 H18 O2). (C2 H6 O). (C2 H3 N)'
_chemical_formula_sum            'C46 H36 N O4'
_chemical_formula_weight         666.76
_chemical_name_common
;1.5(9,9'-(ethyne-1,2-diyl)difluoren-9-ol). (ethanol).
(acetonitrile) clathrate
;
_chemical_name_systematic
;
1.5(9,9'-(ethyne-1,2-diyl)difluoren-9-ol). (ethanol). (acetonitrile) 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                80.21(3)
_cell_angle_beta                 87.41(3)
_cell_angle_gamma                89.34(3)
_cell_formula_units_Z            2
_cell_length_a                   9.7084(19)
_cell_length_b                   11.562(2)
_cell_length_c                   16.045(3)
_cell_measurement_reflns_used    31711
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      1.02
_cell_volume                     1773.0(6)
_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      173(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_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  0.0310
_diffrn_reflns_av_sigmaI/netI    0.0646
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15234
_diffrn_reflns_theta_full        27.85
_diffrn_reflns_theta_max         27.85
_diffrn_reflns_theta_min         3.58
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       'clear plates'
_exptl_crystal_F_000             702
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.236
_refine_diff_density_min         -0.208
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         8256
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0819
_refine_ls_R_factor_gt           0.0415
_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^)+(0.0503P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0909
_refine_ls_wR_factor_ref         0.1017
_reflns_number_gt                5423
_reflns_number_total             8256
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b718397f.txt
_cod_data_source_block           1.5H2.EtOH.MeCN
_cod_original_cell_volume        1772.9(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7051857