Inclusion of 4-pyrrolidinopyridine derivatives in a symmetrical α,α',δ,δ'-tetramethyl-cucurbit[6]uril and a Ba2±driven pseudorotaxane with characteristic UV absorption changes
Yang, Bo; Xiao, Xin; Zhang, Yun-Qian; Zhu, Qian-Jiang; Xue, Sai-Feng; Tao, Zhu; Wei, Gang; RSC Adv.  (2014) –; doi:10.1039/C4RA07314B

data_7217899
_publ_section_title
;
 Inclusion of 4-pyrrolidinopyridine derivatives in a symmetrical
 \a,\a',\d,\d'-tetramethyl-cucurbit[6]uril and a Ba2+-driven
 pseudorotaxane with characteristic UV absorption changes
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C4RA07314B
_journal_year                    2014
_chemical_formula_sum            'C106 H130 Cd3 Cl8 N52 O30'
_chemical_formula_weight         3233.45
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                82.000(8)
_cell_angle_beta                 86.425(5)
_cell_angle_gamma                87.378(6)
_cell_formula_units_Z            1
_cell_length_a                   12.8214(6)
_cell_length_b                   13.6444(13)
_cell_length_c                   22.360(2)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      1.51
_cell_volume                     3863.3(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Bruker CCD Area Detector'
_diffrn_measurement_method       '\f and \w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_sigmaI/netI    0.0800
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            26534
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.51
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.628
_exptl_absorpt_correction_T_max  0.872
_exptl_absorpt_correction_T_min  0.837
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1650
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
;
_refine_diff_density_max         3.047
_refine_diff_density_min         -1.438
_refine_diff_density_rms         0.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     898
_refine_ls_number_reflns         13082
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      3.147
_refine_ls_R_factor_all          0.1539
_refine_ls_R_factor_gt           0.1200
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2914
_refine_ls_wR_factor_ref         0.3270
_reflns_number_gt                7587
_reflns_number_total             13082
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra07314b2.cif
_cod_data_source_block           jjj
_cod_original_sg_symbol_Hall     '-p 1'
_cod_original_sg_symbol_H-M      'p -1'
_cod_database_code               7217899