Crystal structure of the inclusion complex 25-benzo-ylmeth-oxy-5,11,17,23-tetra-tert-butyl-26,27,28-trihy-droxy-2,8,14,20-tetra-thia-calix[4]arene-tetra-ethyl-ammonium chloride (1/1).
Akkurt, Mehmet; Jasinski, Jerry P.; Mohamed, Shaaban K.; Omran, Omran A.; Albayati, Mustafa R.; Acta crystallographica. Section E, Crystallographic communications 71 (2015) o830–1; doi:10.1107/S2056989015018617

data_2311315
_publ_section_title
;
 Crystal structure of the inclusion complex
 25-benzo-ylmeth-oxy-5,11,17,23-tetra-tert-butyl-26,27,28-trihy-droxy-2,8,14,20-tetra-thia-calix[4]arene-tetra-ethyl-ammonium
 chloride (1/1).
;
_journal_coeditor_code           XU5871
_journal_issue                   'Pt 11'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              o830
_journal_page_last               1
_journal_paper_doi               10.1107/S2056989015018617
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C48 H54 O5 S4, C8 H20 N +, Cl -'
_chemical_formula_moiety         'C48 H54 O5 S4, C8 H20 N, Cl'
_chemical_formula_sum            'C56 H74 Cl N O5 S4'
_chemical_formula_weight         1004.85
_chemical_name_systematic
'25-Benzoylmethoxy-5,11,17,23-tetra-<i>tert</i>-butyl-26,27,28-trihydroxy-2,8,14,20-tetrathiacalix[4]arene--tetraethylammonium chloride (1/1)'
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 103.184(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.4338(6)
_cell_length_b                   14.2147(3)
_cell_length_c                   20.8631(6)
_cell_measurement_reflns_used    9238
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.6730
_cell_measurement_theta_min      3.2280
_cell_volume                     5611.4(3)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2014)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2014 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0416
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.894
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            40706
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         32.81
_diffrn_reflns_theta_min         3.14
_exptl_absorpt_coefficient_mu    0.262
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92171
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis Pro; Agilent, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2152
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.380
_exptl_crystal_size_min          0.220
_refine_diff_density_max         0.983
_refine_diff_density_min         -0.876
_refine_ls_abs_structure_details
;
Flack (1983)
;
_refine_ls_abs_structure_Flack   0.43(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1208
_refine_ls_number_reflns         25992
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.1189
_refine_ls_R_factor_gt           0.0789
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1278P)^2^+2.7781P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2023
_refine_ls_wR_factor_ref         0.2410
_reflns_number_gt                18033
_reflns_number_total             25992
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu5871sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2311315