Host‒guest complexes of cucurbit[6]uril with phenethylamine-type stimulants
Danylyuk, Oksana; CrystEngComm 20 (2018) 7642–; doi:10.1039/C8CE01661E

data_7231770
_publ_section_title
;
 Host--guest complexes of cucurbit[6]uril with phenethylamine-type
 stimulants
;
_journal_issue                   47
_journal_name_full               CrystEngComm
_journal_page_first              7642
_journal_paper_doi               10.1039/C8CE01661E
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         '(C36H36N24O12). (C8H12NO2)+. Cl-.12.33(H2O)'
_chemical_formula_sum            'C44 H72.67 Cl N25 O26.33'
_chemical_formula_weight         1408.72
_chemical_name_common            'cucurbit[6]uril/(+-)-octopamine complex'
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2018-11-05 deposited with the CCDC.
2018-11-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   50.127(9)
_cell_length_b                   50.127(9)
_cell_length_c                   12.4583(4)
_cell_measurement_reflns_used    1342
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      55.64
_cell_measurement_theta_min      3.52
_cell_volume                     27110(7)
_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
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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)'
_diffrn_ambient_temperature      100.0(1))
_diffrn_detector_area_resol_mean 16.3
_diffrn_measured_fraction_theta_full 0.695
_diffrn_measured_fraction_theta_max 0.973
_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  0.1404
_diffrn_reflns_av_unetI/netI     0.2160
_diffrn_reflns_Laue_measured_fraction_full 0.695
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            13519
_diffrn_reflns_point_group_measured_fraction_full 0.695
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         55.712
_diffrn_reflns_theta_min         3.527
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.499
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87884
_exptl_absorpt_correction_type   multi-scan
_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)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_description       needle
_exptl_crystal_F_000             13308
_refine_diff_density_max         0.614
_refine_diff_density_min         -0.689
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     871
_refine_ls_number_reflns         7557
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.2244
_refine_ls_R_factor_gt           0.1243
_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^)+(0.1411P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2721
_refine_ls_wR_factor_ref         0.3121
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3341
_reflns_number_total             7557
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce01661e2.cif
_cod_data_source_block           q6_oct_needle
_cod_depositor_comments
'Adding full bibliography for 7231768--7231771.cif.'
_cod_original_cell_volume        27110(9)
_cod_database_code               7231770
_shelxl_version_number           2013-3
_shelx_res_checksum              51086