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_7051858
_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). 1.07(C2 H6 O). 0.93(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). 1.07(ethanol).
0.93(acetonitrile) clathrate
;
_chemical_name_systematic
;
1.5(9,9'-(ethyne-1,2-diyl)difluoren-9-ol). 1.07(ethanol).
0.93(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                80.29(3)
_cell_angle_beta                 87.53(3)
_cell_angle_gamma                89.42(3)
_cell_formula_units_Z            2
_cell_length_a                   9.6894(19)
_cell_length_b                   11.558(2)
_cell_length_c                   16.063(3)
_cell_measurement_reflns_used    35240
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      1.02
_cell_volume                     1771.5(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 0.966
_diffrn_measured_fraction_theta_max 0.966
_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  0.0361
_diffrn_reflns_av_sigmaI/netI    0.0812
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14887
_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    1.250
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       'clear plates'
_exptl_crystal_F_000             702
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.473
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     477
_refine_ls_number_reflns         8142
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0970
_refine_ls_R_factor_gt           0.0452
_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^)+(0.0613P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1071
_refine_ls_wR_factor_ref         0.1218
_reflns_number_gt                4951
_reflns_number_total             8142
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b718397f.txt
_cod_data_source_block           1.5H2.1.07EtOH.0.93MeCN
_cod_original_cell_volume        1771.4(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7051858