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_2003445
_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 O8,0.7(C H2 Cl2)'
_chemical_formula_structural     'C64 H64 O8,0.7(C H2 Cl2)'
_chemical_formula_sum            'C65 H66 Cl2 O8'
_chemical_formula_weight         1022
_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
 dichloromethane 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                 92.44(2)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   14.936(4)
_cell_length_b                   15.088(4)
_cell_length_c                   25.727(6)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    113
_cell_measurement_theta_max      60
_cell_measurement_theta_min      50
_cell_volume                     5792(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      113
_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           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  unknown
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            6624
_diffrn_reflns_theta_max         75
_diffrn_reflns_theta_min         1.7
_diffrn_standards_decay_%        0.2
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.35
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_description       'clear, chunky'
_exptl_crystal_F_000             2169
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.41
_refine_diff_density_max         0.51
_refine_diff_density_min         -0.47
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.81
_refine_ls_goodness_of_fit_obs   2.85
_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_parameters     727
_refine_ls_number_reflns         5140
_refine_ls_R_factor_all          0.077
_refine_ls_R_factor_obs          0.070
_refine_ls_shift/esd_max         0.62
_refine_ls_shift/esd_mean        0.18
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.081
_refine_ls_wR_factor_obs         0.076
_reflns_number_observed          5140
_reflns_number_total             5816
_reflns_observed_criterion       'F > 4sigma(F)'
_cod_data_source_file            fg1015.cif
_cod_data_source_block           Ia
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2003445