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_7204951
_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            'C34.42 H28 O3 S0.58'
_chemical_formula_weight         508.24
_chemical_name_systematic
;3  
? 
;
_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                109.155(2)
_cell_angle_beta                 93.853(3)
_cell_angle_gamma                104.6010(10)
_cell_formula_units_Z            2
_cell_length_a                   8.5652(2)
_cell_length_b                   12.4265(3)
_cell_length_c                   13.8868(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1332.83(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.0175
_diffrn_reflns_av_sigmaI/netI    0.0336
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7226
_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    0.155
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             532
_refine_diff_density_max         1.537
_refine_diff_density_min         -1.864
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         4794
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0839
_refine_ls_R_factor_gt           0.0701
_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^)+(0.0903P)^2^+2.1607P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1787
_refine_ls_wR_factor_ref         0.1901
_reflns_number_gt                3937
_reflns_number_total             4794
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b009446n.txt
_cod_data_source_block           c:\dejana\struct~1\3
_cod_original_cell_volume        1332.83(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7204951