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

data_7231771
_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
'[Mg(C36H36N24O12).4(H2O)]2+.(C8H12NO2)+.3Cl-.8.7(H2O)'
_chemical_formula_sum            'C44 H73.4 Cl3 Mg N25 O26.7'
_chemical_formula_weight         1510.3
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 99.950(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.6334(3)
_cell_length_b                   16.0589(4)
_cell_length_c                   30.9023(8)
_cell_measurement_reflns_used    10094
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      71.30
_cell_measurement_theta_min      3.99
_cell_volume                     6175.1(3)
_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)'
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector_area_resol_mean 16.3
_diffrn_measured_fraction_theta_full 0.936
_diffrn_measured_fraction_theta_max 0.996
_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  0.0620
_diffrn_reflns_av_unetI/netI     0.0881
_diffrn_reflns_Laue_measured_fraction_full 0.936
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            22351
_diffrn_reflns_point_group_measured_fraction_full 0.936
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         65.077
_diffrn_reflns_theta_min         6.437
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.382
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57763
_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    1.624
_exptl_crystal_description       plate
_exptl_crystal_F_000             3056
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.899
_refine_diff_density_min         -1.785
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     952
_refine_ls_number_reflns         10470
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.1530
_refine_ls_R_factor_gt           0.1140
_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^)+(0.1975P)^2^+22.9584P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3056
_refine_ls_wR_factor_ref         0.3330
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7618
_reflns_number_total             10470
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce01661e2.cif
_cod_data_source_block           q6_octop_new
_cod_depositor_comments
'Adding full bibliography for 7231768--7231771.cif.'
_cod_original_formula_sum        'C44 H73.4 Cl3 Mg N25 O26.70'
_cod_database_code               7231771
_shelxl_version_number           2013-3
_shelx_res_checksum              518