Structural characterization of the supramolecular complex between a tetraquinoxaline-based cavitand and benzonitrile
Pinalli, Roberta; Massera, Chiara; Acta Crystallographica Section E Crystallographic Communications 80 (2024) 671–676; doi:10.1107/S205698902400481X

data_2023150
_publ_section_title
;
 Structural characterization of the supramolecular complex between a
 tetraquinoxaline-based cavitand and benzonitrile
;
_journal_coeditor_code           JW2007
_journal_issue                   6
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first              671
_journal_page_last               676
_journal_paper_doi               10.1107/S205698902400481X
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          'C84 H80 N8 O8, 2C7 H5 N'
_chemical_formula_moiety         'C84 H80 N8 O8, 2(C7 H5 N)'
_chemical_formula_sum            'C98 H90 N10 O8'
_chemical_formula_weight         1535.79
_chemical_name_systematic
'2,8,14,20-Tetrahexyl-6,10:12,16:18,22:24,4-O,O'-tetrakis(quinoxaline-2,3-diyl)calix[4]resorcinarene--benzonitrile (1/2)'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                89.992(2)
_cell_angle_beta                 70.0830(10)
_cell_angle_gamma                85.978(2)
_cell_formula_units_Z            4
_cell_length_a                   18.6922(5)
_cell_length_b                   18.7278(5)
_cell_length_c                   24.4009(6)
_cell_measurement_reflns_used    2780
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      75.580
_cell_measurement_theta_min      1.926
_cell_volume                     8008.6(4)
_computing_cell_refinement
;
SAINT V8.38A (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT V8.38A (Bruker, 2016)
;
_computing_molecular_graphics
;
Mercury CSD 2023.3.1 (Macrae <i>et al.</i>, 2020)
;
_computing_publication_material
;
WinGX (Farrugia, 2012), publCIF (Westrip, 2010) and
enCIFer (Allen <i>et al.</i>, 2004)
;
_computing_structure_refinement
;
<i>SHELXL2019/3</i> (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
<i>SHELXT2018/2</i> (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker D8 Venture PhotonII'
_diffrn_measurement_method       'phi & omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_av_unetI/netI     0.0513
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            105559
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         75.580
_diffrn_reflns_theta_min         1.926
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.651
_exptl_absorpt_correction_T_max  0.7539
_exptl_absorpt_correction_T_min  0.6510
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             3248
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.267
_refine_diff_density_min         -0.739
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2120
_refine_ls_number_reflns         32799
_refine_ls_number_restraints     138
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0887
_refine_ls_R_factor_gt           0.0644
_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^)+(0.0909P)^2^+5.2712P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1697
_refine_ls_wR_factor_ref         0.1895
_reflns_number_gt                23928
_reflns_number_total             32799
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jw2007.cif
_cod_data_source_block           I
_cod_database_code               2023150
_shelx_hkl_checksum              12748
_shelx_res_checksum              27001