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

data_7231768
_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_absolute_configuration syn
_chemical_formula_moiety         (C36H36N24O12).2(C10H16NO)+.2Cl-.8.6(H2O)
_chemical_formula_sum            'C56 H85 Cl2 N26 O22.6'
_chemical_formula_weight         1555.3
_chemical_name_common            'cucurbit[6]uril/(-)-ephedrine complex'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_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                90
_cell_formula_units_Z            4
_cell_length_a                   12.4801(1)
_cell_length_b                   23.2176(2)
_cell_length_c                   23.4275(3)
_cell_measurement_reflns_used    9214
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.55
_cell_volume                     6788.30(12)
_computing_cell_refinement
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_data_collection
'Collect data collection software (Nonius B.V., 1998)'
_computing_data_reduction
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  KappaApexII
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.052
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_number            44488
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.619
_diffrn_reflns_theta_min         2.385
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.194
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_description       prism
_exptl_crystal_F_000             3252
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.576
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.061
_refine_ls_abs_structure_details
;
 Flack x determined using 6367 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.03(4)
_refine_ls_extinction_coef       0.0012(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1026
_refine_ls_number_reflns         17148
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0539
_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^)+(0.0417P)^2^+9.6497P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1211
_refine_ls_wR_factor_ref         0.1284
_reflns_Friedel_coverage         0.821
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.975
_reflns_number_gt                15484
_reflns_number_total             17148
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce01661e2.cif
_cod_data_source_block           q6_mgcl2_ephedr_2
_cod_depositor_comments
'Adding full bibliography for 7231768--7231771.cif.'
_cod_original_cell_volume        6788.3(1)
_cod_database_code               7231768
_shelx_estimated_absorpt_t_min   0.845
_shelx_estimated_absorpt_t_max   0.953
_shelxl_version_number           2013-3
_shelx_res_checksum              36107