Host‒guest complexes of cucurbit[6]uril with the trypanocide drug diminazene and its degradation product 4-aminobenzamidine
Danylyuk, Oksana; Butkiewicz, Helena; Sashuk, Volodymyr; CrystEngComm 18 (2016) 4905–; doi:10.1039/C6CE00257A

data_7224908
_publ_section_title
;
 Host--guest complexes of cucurbit[6]uril with the trypanocide drug
 diminazene and its degradation product 4-aminobenzamidine
;
_journal_issue                   26
_journal_name_full               CrystEngComm
_journal_page_first              4905
_journal_paper_doi               10.1039/C6CE00257A
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C43 H70 Cl3 Mg N27 O27'
_chemical_formula_weight         1527.92
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2016-01-28 deposited with the CCDC.
2016-04-11 downloaded from the CCDC.
;
_cell_angle_alpha                107.352(8)
_cell_angle_beta                 100.180(9)
_cell_angle_gamma                95.791(8)
_cell_formula_units_Z            2
_cell_length_a                   12.5280(14)
_cell_length_b                   15.3546(12)
_cell_length_c                   17.2965(16)
_cell_measurement_reflns_used    4756
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      61.56
_cell_measurement_theta_min      3.63
_cell_volume                     3083.7(5)
_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 16.2974
_diffrn_measured_fraction_theta_full 0.836
_diffrn_measured_fraction_theta_max 0.972
_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  0.0566
_diffrn_reflns_av_unetI/netI     0.0658
_diffrn_reflns_Laue_measured_fraction_full 0.836
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16815
_diffrn_reflns_point_group_measured_fraction_full 0.836
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         61.652
_diffrn_reflns_theta_min         3.633
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.408
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57279
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_description       prism
_exptl_crystal_F_000             1592
_refine_diff_density_max         0.851
_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.920
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1000
_refine_ls_number_reflns         9348
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      0.920
_refine_ls_R_factor_all          0.1056
_refine_ls_R_factor_gt           0.0805
_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^)+(0.1850P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2113
_refine_ls_wR_factor_ref         0.2382
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6547
_reflns_number_total             9348
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce00257a1.cif
_cod_data_source_block           q6_dim_redinside
_cod_depositor_comments
'Adding full bibliography for 7224907--7224910.cif.'
_cod_database_code               7224908
_shelxl_version_number           2013-3
_shelx_res_checksum              92553