Tuning the conformational flexibility of quinoxaline cavitands for complexation at the gas-solid interface
Dalcanale, Enrico; Rozzi, Andrea; Pedrini, Alessandro; Pinalli, Roberta; Massera, Chiara; Elmi, Ivan; Zampolli, Stefano; Chemical Communications  (2022) –; doi:10.1039/D2CC02710K

data_7130208
_publ_section_title
;
 Tuning the conformational flexibility of quinoxaline cavitands for
 complexation at the gas-solid interface
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC02710K
_journal_year                    2022
_chemical_formula_moiety         '(C86 H80 N8 O12), 2(C7 H8)'
_chemical_formula_sum            'C100 H96 N8 O12'
_chemical_formula_weight         1601.84
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-06-06 deposited with the CCDC.	2022-06-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.655(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.4000(9)
_cell_length_b                   19.8102(10)
_cell_length_c                   25.4310(10)
_cell_measurement_reflns_used    1158
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      74.730
_cell_measurement_theta_min      2.735
_cell_volume                     8353.1(7)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'APEX-III (2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Mercury CSD 3.6'
_computing_publication_material
'SHELXL and WINGX (Farrugia, J. App. Cryst.2012, 45, 849-854'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture PhotonII'
_diffrn_measurement_method       'phi & omega scan'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            243643
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.630
_diffrn_reflns_theta_min         3.476
_exptl_absorpt_coefficient_mu    0.674
_exptl_absorpt_correction_T_max  0.7526
_exptl_absorpt_correction_T_min  0.5278
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 (Bruker,2016/2)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             3392
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: toluene'
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.639
_refine_diff_density_min         -1.195
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1206
_refine_ls_number_reflns         17076
_refine_ls_number_restraints     117
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0878
_refine_ls_R_factor_gt           0.0772
_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^)+(0.1397P)^2^+5.7476P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2222
_refine_ls_wR_factor_ref         0.2368
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14199
_reflns_number_total             17076
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc02710k2.cif
_cod_data_source_block           toluene@MeQxCleft
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7130208
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              12681
_shelx_hkl_checksum              62652