Guest exchange and competition in inclusion compounds
Caira, Mino R.; Nassimbeni, Luigi R.; Vujovic, Dejana; Weber, Edwin; Journal of the Chemical Society, Perkin Transactions 2  (2001) 861–; doi:10.1039/b009446n

data_7204949
_publ_section_title
;
 Guest exchange and competition in inclusion compounds
;
_journal_issue                   6
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 2'
_journal_page_first              861
_journal_paper_doi               10.1039/b009446n
_journal_year                    2001
_chemical_formula_sum            'C35 H28 O3'
_chemical_formula_weight         496.57
_chemical_name_systematic
;1  
? 
;
_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                109.514(3)
_cell_angle_beta                 94.460(3)
_cell_angle_gamma                104.182(3)
_cell_formula_units_Z            2
_cell_length_a                   8.6441(5)
_cell_length_b                   12.3085(8)
_cell_length_c                   13.7443(9)
_cell_measurement_temperature    293(2)
_cell_volume                     1315.79(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_sigmaI/netI    0.0571
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6393
_diffrn_reflns_theta_full        25.77
_diffrn_reflns_theta_max         25.77
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    0.079
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             524
_refine_diff_density_max         0.196
_refine_diff_density_min         -0.212
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         4887
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0820
_refine_ls_R_factor_gt           0.0538
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0536P)^2^+0.5110P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1202
_refine_ls_wR_factor_ref         0.1356
_reflns_number_gt                3664
_reflns_number_total             4887
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b009446n.txt
_cod_data_source_block           c:\dejana\struct~1\1
_cod_original_cell_volume        1315.79(14)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7204949