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_7204818
_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) 0.31(C4 H8 O2) 1.00(H2 O)'
_chemical_formula_sum            'C39.22 H34.5 O3.61'
_chemical_formula_weight         563.61
_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                   35.248(3)
_cell_length_b                   35.248(3)
_cell_length_c                   12.5070(10)
_cell_measurement_temperature    173(2)
_cell_volume                     13457.1(19)
_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 0.955
_diffrn_measured_fraction_theta_max 0.955
_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  0.0411
_diffrn_reflns_av_sigmaI/netI    0.0231
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            35481
_diffrn_reflns_theta_full        25.90
_diffrn_reflns_theta_max         25.90
_diffrn_reflns_theta_min         2.91
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_type   'no absorption correction'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       needle
_exptl_crystal_F_000             5377
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.378
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     449
_refine_ls_number_reflns         5555
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0438
_refine_ls_shift/su_max          0.071
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0650P)^2^+8.3000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1132
_refine_ls_wR_factor_ref         0.1191
_reflns_number_gt                4470
_reflns_number_total             5555
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b316094g.txt
_cod_data_source_block           1d
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'C39.22 H34.50 O3.61'
_cod_database_code               7204818