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_7224909
_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            'C86 H92 Ca2 Cl5.5 N54 O77'
_chemical_formula_weight         3461.27
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-03-25 deposited with the CCDC.
2016-04-11 downloaded from the CCDC.
;
_cell_angle_alpha                98.389(2)
_cell_angle_beta                 94.251(2)
_cell_angle_gamma                109.497(2)
_cell_formula_units_Z            2
_cell_length_a                   15.8539(3)
_cell_length_b                   19.7194(3)
_cell_length_c                   26.8892(5)
_cell_measurement_reflns_used    24667
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      71.92
_cell_measurement_theta_min      2.97
_cell_volume                     7771.3(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-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector_area_resol_mean 16.29
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_sigmaI/netI    0.0511
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            55356
_diffrn_reflns_theta_full        72.12
_diffrn_reflns_theta_max         72.12
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    2.508
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38047
_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            yellow
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3543
_refine_diff_density_max         2.526
_refine_diff_density_min         -0.906
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2177
_refine_ls_number_reflns         29924
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.1141
_refine_ls_R_factor_gt           0.1021
_refine_ls_shift/su_max          0.037
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1752P)^2^+15.2972P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2879
_refine_ls_wR_factor_ref         0.3010
_reflns_number_gt                24928
_reflns_number_total             29924
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c6ce00257a1.cif
_cod_data_source_block           q6_dim_ca
_cod_depositor_comments
'Adding full bibliography for 7224907--7224910.cif.'
_cod_original_cell_volume        7771.3(2)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C86 H92 Ca2 Cl5.50 N54 O77'
_cod_database_code               7224909