1,3-Alternate conformer 5,11,17,23-tetra-<i>tert</i>-butyl-25,26,27,28-tetrakis(4-methylsulfanylbenzyloxy)-2,8,14,20-tetrathiacalix[4]arene
Gao, Qingsong; Xie, Dexun; An, Delie; Acta Crystallographica Section E 69 (2013) o1009–o1010; doi:10.1107/S1600536813014827

data_2238262
_publ_section_title
;
 1,3-Alternate conformer
 5,11,17,23-tetra-<i>tert</i>-butyl-25,26,27,28-tetrakis(4-methylsulfanylbenzyloxy)-2,8,14,20-tetrathiacalix[4]arene
;
_journal_coeditor_code           SU2608
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1009
_journal_page_last               o1010
_journal_paper_doi               10.1107/S1600536813014827
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C72 H80 O4 S8'
_chemical_formula_moiety         'C72 H80 O4 S8'
_chemical_formula_sum            'C72 H80 O4 S8'
_chemical_formula_weight         1265.84
_chemical_name_systematic
5,11,17,23-Tetra-<i>tert</i>-butyl-25,26,27,28-tetrakis(4-methylsulfanylbenzyloxy)-2,8,14,20-tetrathiacalix[4]arene
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                75.473(2)
_cell_angle_beta                 85.686(2)
_cell_angle_gamma                84.762(2)
_cell_formula_units_Z            2
_cell_length_a                   15.1863(10)
_cell_length_b                   15.5795(11)
_cell_length_c                   16.9774(12)
_cell_measurement_reflns_used    4356
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      45.059
_cell_measurement_theta_min      4.392
_cell_volume                     3866.4(5)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0575
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            14394
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.35
_exptl_absorpt_coefficient_mu    0.272
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43438
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.087
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.256
_exptl_crystal_size_mid          0.211
_exptl_crystal_size_min          0.145
_platon_squeeze_details
;
;
_refine_diff_density_max         0.401
_refine_diff_density_min         -0.285
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     939
_refine_ls_number_reflns         14394
_refine_ls_number_restraints     244
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0917
_refine_ls_R_factor_gt           0.0594
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1009P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1568
_refine_ls_wR_factor_ref         0.1718
_reflns_number_gt                9034
_reflns_number_total             14394
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            su2608.cif
_cod_data_source_block           I
_cod_database_code               2238262
_cod_database_fobs_code          2238262