Octaanisyl Cavitands and a Related Caviplex
Trueblood, K. N.; Maverick, E. F.; Knobler, C. B.; Goldberg, I.; Acta Crystallographica Section C 51 (1995) 894–904; doi:10.1107/S0108270194013594

data_2003446
_publ_section_title
;
 Octaanisyl Cavitands and a Related Caviplex
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              894
_journal_page_last               904
_journal_paper_doi               10.1107/S0108270194013594
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'Cram et al. (1987)'
_chemical_formula_moiety         'C64 H64 O8, C2 H5 OH'
_chemical_formula_structural     'C64 H64 O8, C2 H5 OH'
_chemical_formula_sum            'C66 H70 O9'
_chemical_formula_weight         1007
_chemical_name_systematic
;41,42,43,44,45,46,47,48-Octamethoxy-4,9,14,19,24,29,34,39-octamethylnonacyclo
(35.3.1.1^2,6^.1^7,11^.1^12,16^.1^17,21^.1^22,26^.1^27,31^.1^32,36^)
octatetraconta-1(41),2,4,6(42),7,9,11(43),12,14,16(44),17,19,21(45),22,24,26(46)
,27,29,31(47),32,34,36(48),37,39-tetracosaene
 ethanol clathrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 94.29(3)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   14.117(6)
_cell_length_b                   27.796(9)
_cell_length_c                   14.845(4)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    115
_cell_measurement_theta_max      70
_cell_measurement_theta_min      50
_cell_volume                     5809(3)
_computing_cell_refinement       'Syntex P\=1 software'
_computing_data_collection       'Syntex P\=1 software'
_computing_data_reduction        CARESS
_computing_molecular_graphics    'ORTEP, PLUTO'
_computing_publication_material  'local programs'
_computing_structure_refinement  SHELX76
_computing_structure_solution    MULTAN
_diffrn_ambient_temperature      115
_diffrn_measurement_device       'Syntex P\=1 diffractometer'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'x-ray tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.05
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11032
_diffrn_reflns_reduction_process CARESS
_diffrn_reflns_theta_max         75
_diffrn_reflns_theta_min         1.6
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.53
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_description       'clear, chunky'
_exptl_crystal_F_000             2152
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.0
_refine_diff_density_min         -0.32
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   3.48
_refine_ls_goodness_of_fit_obs   3.53
_refine_ls_hydrogen_treatment
; H riding on attached C, or as part of
rigid CH~3~ group, C-H 1.08\%A, <u^2^~H~> fixed
;
_refine_ls_matrix_type           'two blocks'
_refine_ls_number_constraints    'all H atoms; AFIX in SHELX'
_refine_ls_number_parameters     733
_refine_ls_number_reflns         8209
_refine_ls_number_restraints     '3, for third solvent molecule'
_refine_ls_R_factor_all          0.087
_refine_ls_R_factor_obs          0.082
_refine_ls_shift/esd_max         1.1
_refine_ls_shift/esd_mean        0.15
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.088
_refine_ls_wR_factor_obs         0.085
_reflns_number_observed          7590
_reflns_number_total             8217
_reflns_observed_criterion       'F > 3 sigma(F)'
_cod_data_source_file            fg1015.cif
_cod_data_source_block           Ib
_cod_original_cell_volume        5809(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2003446