A new, deep quinoxaline-based cavitand receptor for the complexation of benzene
Pinalli, Roberta; Trzciński, Jakub W.; Dalcanale, Enrico; Massera, Chiara; Acta Crystallographica Section E Crystallographic Communications 75 (2019) 103–; doi:10.1107/S2056989018017784

data_2021433
_publ_section_title
;
 A new, deep quinoxaline-based cavitand receptor for the complexation of
 benzene
;
_journal_coeditor_code           HB7791
_journal_issue                   2
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first              103
_journal_paper_doi               10.1107/S2056989018017784
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          'C92 H88 O16 N8, C6 H6'
_chemical_formula_moiety         'C92 H88 O16 N8, C6 H6'
_chemical_formula_sum            'C98 H94 N8 O16'
_chemical_formula_weight         1639.81
_chemical_name_systematic
;2,8,14,20-Tetrahexyl-4,24:6,10:12,16:18,22-<i>O</i>,<i>O</i>'-tetrakis[2,3-dihydro-[1,4]dioxino[2,3-<i>g</i>]quinoxalin-7,8-diyl]resorcin[4]arene
benzene monosolvate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 110.718(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.1730(10)
_cell_length_b                   20.7560(10)
_cell_length_c                   21.771(2)
_cell_measurement_reflns_used    1365
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      26.484
_cell_measurement_theta_min      1
_cell_volume                     8103.6(9)
_computing_cell_refinement
;
APEX2 (Bruker, 2008)
;
_computing_data_collection
;
APEX2 (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008) and SADABS (Bruker, 2008)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2006)
;
_computing_publication_material
;
WinGX (Farrugia, 2012), PARST (Nardelli, 1995) 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 0.994
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\w scan'
_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  0.0
_diffrn_reflns_av_unetI/netI     0.0437
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8326
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.484
_diffrn_reflns_theta_min         1.501
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  0.745473
_exptl_absorpt_correction_T_min  0.671267
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>TWINABS</i>; Sheldrick, 2008)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             3464
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.352
_refine_diff_density_min         -0.256
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     573
_refine_ls_number_reflns         8326
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0463
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0582P)^2^+3.3175P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1075
_refine_ls_wR_factor_ref         0.1191
_reflns_number_gt                6387
_reflns_number_total             8326
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7791sup1.cif
_cod_data_source_block           I
_cod_database_code               2021433
_shelx_hkl_checksum              98018
_shelx_res_checksum              55625
_cod_database_fobs_code 2021433