Endo/exo binding of alkyl and aryl diammonium ions by cyclopentanocucurbit[6]uril
Qu, Yun-Xia; Lin, Rui-Lian; Zhang, Yun-Qian; Zhou, Kai-Zhi; Zhou, Qing-Di; Zhu, Qian-Jiang; Tao, Zhu; Ma, Pei-Hua; Liu, Jing-Xin; Wei, Gang; Organic Chemistry Frontiers 4 (2017) 1799–; doi:10.1039/C7QO00376E

data_1553810
_publ_section_title
;
 &#x000D; Endo/exo binding of alkyl and aryl diammonium ions by
 cyclopentanocucurbit[6]uril
;
_journal_issue                   9
_journal_name_full               'Organic Chemistry Frontiers'
_journal_page_first              1799
_journal_paper_doi               10.1039/C7QO00376E
_journal_volume                  4
_journal_year                    2017
_chemical_formula_sum            'C58 H94 Cl6 N26 O22 Zn2'
_chemical_formula_weight         1851.03
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        '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
;
2016-10-25 deposited with the CCDC.
2017-06-21 downloaded from the CCDC.
;
_cell_angle_alpha                73.289(4)
_cell_angle_beta                 84.747(4)
_cell_angle_gamma                62.451(4)
_cell_formula_units_Z            1
_cell_length_a                   12.2894(18)
_cell_length_b                   12.4667(17)
_cell_length_c                   14.986(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1947.4(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0334
_diffrn_reflns_av_sigmaI/netI    0.0639
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12836
_diffrn_reflns_theta_full        25.27
_diffrn_reflns_theta_max         25.27
_diffrn_reflns_theta_min         1.42
_exptl_absorpt_coefficient_mu    0.911
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             962
_refine_diff_density_max         0.706
_refine_diff_density_min         -0.584
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         6969
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0530
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0700P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1377
_refine_ls_wR_factor_ref         0.1484
_reflns_number_gt                4769
_reflns_number_total             6969
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7qo00376e2.cif
_cod_data_source_block           p
_cod_original_cell_volume        1947.3(5)
_cod_database_code               1553810