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_2003447
_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 O8,1.04(C H2 Cl2),Cs +,Cl O4 -'
_chemical_formula_sum            'C65 H66 Cl3 Cs O12'
_chemical_formula_weight         1283
_chemical_name_systematic
;Octamethoxy-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
 cesium perchlorate dichloromethane clathrate
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2c 2n'
_symmetry_space_group_name_H-M   'P n a m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   17.088(5)
_cell_length_b                   19.691(6)
_cell_length_c                   20.392(6)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    115
_cell_measurement_theta_max      10.4
_cell_measurement_theta_min      7.4
_cell_volume                     6861(4)
_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         'xray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  unknown
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6698
_diffrn_reflns_reduction_process CARESS
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         1.0
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.65
_exptl_absorpt_correction_T_max  0.925
_exptl_absorpt_correction_T_min  0.872
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_description       'prismatic needle'
_exptl_crystal_F_000             2639
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.92
_refine_diff_density_min         -0.99
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.62
_refine_ls_goodness_of_fit_obs   1.83
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         3064
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.152
_refine_ls_R_factor_obs          0.091
_refine_ls_shift/esd_max         0.16
_refine_ls_shift/esd_mean        0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.108
_refine_ls_wR_factor_obs         0.079
_reflns_number_observed          3064
_reflns_number_total             5072
_reflns_observed_criterion       'F > 4sigma(F)'
_cod_data_source_file            fg1015.cif
_cod_data_source_block           Ic
_cod_original_sg_symbol_Hall     '-P 2c -2n'
_cod_database_code               2003447