Versatility in stabilization of crystalline inclusion complexes of a bulky diol host by various closely related acidic and ester guests
Ingeborg Csöregh; Shinya Hirano; Shinji Toyota; Petra Bombicz; Fumio Toda; CrystEngComm 6 (2004) 60–69; doi:10.1039/b316094g

data_7204816
_publ_section_title
;
 Versatility in stabilization of crystalline inclusion complexes of a
 bulky diol host by various closely related acidic and ester guests
;
_journal_issue                   14
_journal_name_full               CrystEngComm
_journal_page_first              60
_journal_page_last               69
_journal_paper_doi               10.1039/b316094g
_journal_volume                  6
_journal_year                    2004
_chemical_formula_moiety         '(C38 H30 O2) .50(C2 H4 O2) .71(H2 O)'
_chemical_formula_sum            'C39 H33.39 O3.72'
_chemical_formula_weight         561.6
_chemical_name_systematic
;
?
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   35.329(4)
_cell_length_b                   35.329(4)
_cell_length_c                   12.4370(10)
_cell_measurement_temperature    173(2)
_cell_volume                     13443(2)
_computing_cell_refinement
'STOE & CIE GmbH, 1997 (Publication 4805-014)'
_computing_data_collection
'STOE & CIE GmbH, 1997 (Publication 4805-014)'
_computing_data_reduction
'STOE & CIE GmbH, 1997 (Publication 4805-014)'
_computing_molecular_graphics    'SHELXTL/XP/PC (Sheldrick, 1990)'
_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 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'STOE IPDS'
_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  0.1027
_diffrn_reflns_av_sigmaI/netI    0.0589
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            46772
_diffrn_reflns_theta_full        25.98
_diffrn_reflns_theta_max         25.98
_diffrn_reflns_theta_min         2.40
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_type   'no absorption correction'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       needle
_exptl_crystal_F_000             5349
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.400
_refine_diff_density_min         -0.211
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     465
_refine_ls_number_reflns         5788
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.970
_refine_ls_R_factor_all          0.0885
_refine_ls_R_factor_gt           0.0492
_refine_ls_shift/su_max          0.108
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0990
_refine_ls_wR_factor_ref         0.1121
_reflns_number_gt                3685
_reflns_number_total             5788
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b316094g.txt
_cod_data_source_block           1b
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7204816