5,11,17,23-Tetra-<i>tert</i>-butyl-25,26,27,28-tetramethoxycalix[4]arene tetrahydrofuran solvate
Fischer, Conrad; Gruber, Tobias; Seichter, Wilhelm; Weber, Edwin; Acta Crystallographica Section E 63 (2007) o4572–o4573; doi:10.1107/S1600536807053925

data_2216435
_publ_section_title
;
 5,11,17,23-Tetra-<i>tert</i>-butyl-25,26,27,28-tetramethoxycalix[4]arene
 tetrahydrofuran solvate
;
_journal_coeditor_code           FJ2051
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4572
_journal_page_last               o4573
_journal_paper_doi               10.1107/S1600536807053925
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C48 H64 O4, C4 H8 O'
_chemical_formula_moiety         'C48 H64 O4, C4 H8 O'
_chemical_formula_sum            'C52 H72 O5'
_chemical_formula_weight         777.10
_chemical_name_systematic
;
5,11,17,23-Tetra-<i>tert</i>-butyl-25,26,27,28-tetramethoxycalix[4]arene
tetrahydrofuran solvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 90.8240(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.9911(4)
_cell_length_b                   19.7724(5)
_cell_length_c                   28.5530(7)
_cell_measurement_temperature    153(2)
_cell_volume                     9591.5(4)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2001)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type
'Bruker Kappa CCD APEXII area detector diffractometer'
_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  0.0887
_diffrn_reflns_av_sigmaI/netI    0.1110
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            97320
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         2.12
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_T_max  0.9933
_exptl_absorpt_correction_T_min  0.9640
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.076
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             3392
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.426
_refine_diff_density_min         -0.426
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1124
_refine_ls_number_reflns         19598
_refine_ls_number_restraints     35
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.1826
_refine_ls_R_factor_gt           0.0666
_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^)+(0.0872P)^2^+5.1460P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1573
_refine_ls_wR_factor_ref         0.2148
_reflns_number_gt                8713
_reflns_number_total             19598
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            fj2051.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2216435
_cod_database_fobs_code          2216435