Host–guest supramolecular interactions between a resorcinarene-based cavitand bearing a –COOH moiety and acetic acid
Pedrini, Alessandro; Acta Crystallographica Section E 75 (2019) 397–401; doi:10.1107/S2056989019002512

data_2242858
_publ_section_title
;
 Host--guest supramolecular interactions between a resorcinarene-based
 cavitand bearing a --COOH moiety and acetic acid
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              397
_journal_page_last               401
_journal_paper_doi               10.1107/S2056989019002512
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          'C37 H32 O10, 2C2 H4 O2'
_chemical_formula_moiety         'C37 H32 O10, 2(C2 H4 O2)'
_chemical_formula_sum            'C41 H40 O14'
_chemical_formula_weight         756.73
_chemical_name_systematic
'5,11,17,23-Tetramethyl-4,24:6,10:12,16:18,22-tetrakis(methylenedioxy)resorcin[4]arene acetic acid disolvate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                91.7100(10)
_cell_angle_beta                 105.7280(10)
_cell_angle_gamma                111.9800(10)
_cell_formula_units_Z            2
_cell_length_a                   11.7576(7)
_cell_length_b                   11.9561(8)
_cell_length_c                   14.1979(9)
_cell_measurement_reflns_used    825
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      30.66
_cell_measurement_theta_min      1.5
_cell_volume                     1762.13(19)
_computing_cell_refinement
;
SAINT (Bruker, 2008)
;
_computing_data_collection
;
APEX2 (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
WinGX (Farrugia, 2012), PARST (Nardelli, 1995),
SHELXL2014 (Sheldrick, 2015) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR97 (Altomare <i>et al.</i>,  1999)
;
_diffrn_ambient_temperature      190(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       omega-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_unetI/netI     0.0484
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            27938
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         30.657
_diffrn_reflns_theta_min         1.506
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.108
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6654
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             796
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.181
_refine_diff_density_min         -1.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     540
_refine_ls_number_reflns         10718
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.1018
_refine_ls_R_factor_gt           0.0668
_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^)+(0.1037P)^2^+0.8387P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1882
_refine_ls_wR_factor_ref         0.2207
_reflns_number_gt                6891
_reflns_number_total             10718
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su5481sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1762.12(19)
_cod_database_code               2242858
_cod_database_fobs_code          2242858
_shelx_hkl_checksum              88863
_shelx_res_checksum              29307