Feeding a Molecular Squid: A Pliable Nanocarbon Receptor for Electron-Poor Aromatics.
Frydrych, Rafał; Lis, Tadeusz; Bury, Wojciech; Cybińska, Joanna; Stępień, Marcin; Journal of the American Chemical Society  (2020) –; doi:10.1021/jacs.0c07956

data_4135217
_publ_section_title
;
 Feeding a Molecular Squid: A Pliable Nanocarbon Receptor for
 Electron-Poor Aromatics.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c07956
_journal_year                    2020
_chemical_formula_moiety         'C84 H90 O8, C6 H14, 0.2(H2 O)'
_chemical_formula_sum            'C90 H104.4 O8.2'
_chemical_formula_weight         1317.33
_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   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                72.10(5)
_cell_angle_beta                 84.41(4)
_cell_angle_gamma                85.99(4)
_cell_formula_units_Z            2
_cell_length_a                   12.027(2)
_cell_length_b                   16.806(3)
_cell_length_c                   19.642(4)
_cell_measurement_reflns_used    6866
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      65
_cell_measurement_theta_min      2.3
_cell_volume                     3756.7(16)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21b (release 03-02-2012 CrysAlis171 .NET)
(compiled Feb  3 2012,10:37:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21b (release 03-02-2012 CrysAlis171 .NET)
(compiled Feb  3 2012,10:37:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21b (release 03-02-2012 CrysAlis171 .NET)
(compiled Feb  3 2012,10:37:01)
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.1956
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Onyx'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0695
_diffrn_reflns_av_unetI/netI     0.0940
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            29270
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.000
_diffrn_reflns_theta_max         67.997
_diffrn_reflns_theta_min         2.371
_exptl_absorpt_coefficient_mu    0.567
_exptl_absorpt_correction_T_max  0.968
_exptl_absorpt_correction_T_min  0.822
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21b (release 03-02-2012 CrysAlis171 .NET)
(compiled Feb  3 2012,10:37:01)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.165
_exptl_crystal_description       NEEDLE
_exptl_crystal_F_000             1420
_exptl_crystal_size_max          0.650
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.428
_refine_diff_density_min         -0.460
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     896
_refine_ls_number_reflns         13674
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1039
_refine_ls_R_factor_gt           0.0775
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.1390P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2021
_refine_ls_wR_factor_ref         0.2405
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9717
_reflns_number_total             13674
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja0c07956_si_002.cif
_cod_data_source_block           RF07A
_cod_original_formula_sum        'C90 H104.40 O8.20'
_cod_database_code               4135217
_shelx_estimated_absorpt_t_min   0.709
_shelx_estimated_absorpt_t_max   0.961
_shelxl_version_number           2013-2
_shelx_res_checksum              44043
_shelx_hkl_checksum              22865