Inclusion by a diol host compound: structure and dynamics of volatile guest exchange
Caira, Mino R.; Nassimbeni, Luigi R.; Toda, Fumio; Vujovic, Dejana; Journal of the Chemical Society, Perkin Transactions 2  (2001) 2119–; doi:10.1039/b105248a

data_7216954
_publ_section_title
;
 Inclusion by a diol host compound: structure and dynamics of volatile
 guest exchange
;
_journal_issue                   11
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 2'
_journal_page_first              2119
_journal_paper_doi               10.1039/b105248a
_journal_year                    2001
_chemical_formula_sum            'C38 H30 O4'
_chemical_formula_weight         550.62
_space_group_IT_number           14
_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                 94.8920(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.3054(2)
_cell_length_b                   15.3908(4)
_cell_length_c                   11.4520(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1458.54(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 0.861
_diffrn_measured_fraction_theta_max 0.861
_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  0.0261
_diffrn_reflns_av_sigmaI/netI    0.0538
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4981
_diffrn_reflns_theta_full        27.92
_diffrn_reflns_theta_max         27.92
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    0.080
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             580
_refine_diff_density_max         0.236
_refine_diff_density_min         -0.721
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     189
_refine_ls_number_reflns         3002
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.1043
_refine_ls_R_factor_gt           0.0587
_refine_ls_shift/su_max          1.377
_refine_ls_shift/su_mean         0.278
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0804P)^2^+0.4573P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1437
_refine_ls_wR_factor_ref         0.1679
_reflns_number_gt                1887
_reflns_number_total             3002
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b105248a.txt
_cod_data_source_block           c:\dejana\struct~1\t7furs\t7furs
_cod_database_code               7216954