A three-in-one crystal of mixed sized cucurbit[n]uril homologues
Danylyuk, Oksana; Sashuk, Volodymyr; CrystEngComm  (2020) –; doi:10.1039/D0CE00296H

data_7240245
_publ_section_title
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 A three-in-one crystal of mixed sized cucurbit[n]uril homologues
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00296H
_journal_year                    2020
_chemical_formula_moiety
;
'(C30 H30 N20 O10),(C60 H60 N40 O20),(C42 H42 N28 O14),79(H2 O ),2.5(HCl)'
;
_chemical_formula_sum            'C132 H292.5 Cl2.5 N88 O123'
_chemical_formula_weight         5169.65
_chemical_properties_physical    Air-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2020-02-27 deposited with the CCDC.	2020-04-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.040(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.3464(1)
_cell_length_b                   37.9267(3)
_cell_length_c                   30.4684(2)
_cell_measurement_reflns_used    42554
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      70.069
_cell_measurement_theta_min      3.399
_cell_volume                     23334.3(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector_area_resol_mean 16.297
_diffrn_measured_fraction_theta_full 0.939
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_Laue_measured_fraction_full 0.939
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            94788
_diffrn_reflns_point_group_measured_fraction_full 0.939
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         65.086
_diffrn_reflns_theta_min         4.925
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.376
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.591
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_description       plate
_exptl_crystal_F_000             10908
_exptl_crystal_size_max          0.550
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.129
_refine_diff_density_min         -1.380
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3495
_refine_ls_number_reflns         39678
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.1194
_refine_ls_R_factor_gt           0.1021
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1851P)^2^+42.6691P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2910
_refine_ls_wR_factor_ref         0.3138
_reflns_Friedel_coverage         0.000
_reflns_number_gt                31150
_reflns_number_total             39678
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce00296h1.cif
_cod_data_source_block           qy_nova
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C132 H292.50 Cl2.50 N88 O123'
_cod_database_code               7240245
_shelx_estimated_absorpt_t_min   0.518
_shelx_estimated_absorpt_t_max   0.820
_shelxl_version_number           2013-3
_shelx_res_checksum              27458