7,11,15,28-Tetramethyl-1,21,23,25-tetrakis(2-phenylethyl)resorcin[4]arene ethyl acetate clathrate
Mc Kay, Michael G.; Friedrich, Holger B.; Maguire, Glenn E. M.; Acta Crystallographica Section E 64 (2008) o98–o98; doi:10.1107/S160053680705711X

data_2216902
_publ_section_title
;
 7,11,15,28-Tetramethyl-1,21,23,25-tetrakis(2-phenylethyl)resorcin[4]arene
 ethyl acetate clathrate
;
_journal_coeditor_code           BI2251
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o98
_journal_page_last               o98
_journal_paper_doi               10.1107/S160053680705711X
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C68 H64 O8, C4 H8 O2'
_chemical_formula_moiety         'C68 H64 O8, C4 H8 O2'
_chemical_formula_sum            'C72 H72 O10'
_chemical_formula_weight         1097.30
_chemical_melting_point          419
_chemical_name_common
;
7,11,15,28-Tetramethyl-1,21,23,25-tetrakis(2-phenylethyl)resorcin[4]arene
cavitand ethyl acetate clathrate
;
_chemical_name_systematic
;
7,11,15,28-Tetramethyl-1,21,23,25-tetrakis(2-phenylethyl)-2,20:3,19-
dimetheno-1H,21H,23H,25H-bis[1,3]dioxocino[5,4-i:5',4'-i']benzo[1,2-d:5,4-d']
bis[1,3]benzodioxocin stereoisomer
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.3288(4)
_cell_length_b                   20.6279(4)
_cell_length_c                   11.7828(2)
_cell_measurement_reflns_used    8201
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.70
_cell_measurement_theta_min      2.16
_cell_volume                     5913.22(18)
_computing_cell_refinement       'SAINT-NT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT-NT (Bruker, 2005)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXTL (Bruker, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0619
_diffrn_reflns_av_sigmaI/netI    0.0354
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            49448
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         1.67
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_density_meas      1.233
_exptl_crystal_description       block
_exptl_crystal_F_000             2336
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.156
_refine_diff_density_min         -0.554
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         5981
_refine_ls_number_restraints     131
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0922
_refine_ls_R_factor_gt           0.0630
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1320P)^2^+1.0228P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1883
_refine_ls_wR_factor_ref         0.2088
_reflns_number_gt                3934
_reflns_number_total             5981
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bi2251.cif
_cod_data_source_block           I
_cod_database_code               2216902
_cod_database_fobs_code          2216902