Study of the host‒guest interaction between N,N′-bis[4-(dimethylaminophenyl)methyl]butane-1,4-diamine and the cucuribit[n]urils (n = 6, 7)
Xiao, Zhiyou; Zhou, Yang; Xu, Weitao; Prior, Timothy J.; Bian, Bing; Redshaw, Carl; Tao, Zhu; Xiao, Xin; New Journal of Chemistry 43 (2019) 14938–; doi:10.1039/C9NJ03254A

data_7058783
_publ_section_title
;
 Study of the host--guest interaction between
 N,N&#x2032;-bis[4-(dimethylaminophenyl)methyl]butane-1,4-diamine and the
 cucuribit[n]urils (n = 6, 7)
;
_journal_issue                   37
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              14938
_journal_paper_doi               10.1039/C9NJ03254A
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         'C36 H36 N24 O12, 2(C11 H18 N2) [4Cl, 28H2O]'
_chemical_formula_sum            'C58 H72 N28 O12'
_chemical_formula_weight         1353.43
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-06-20 deposited with the CCDC.    2019-08-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.232(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.244(5)
_cell_length_b                   20.552(5)
_cell_length_c                   25.657(5)
_cell_measurement_reflns_used    7025
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.4965
_cell_measurement_theta_min      2.35
_cell_volume                     6965(3)
_computing_cell_refinement       'Bruker APEXII'
_computing_data_collection       'Bruker APEXII'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  'Bruker CMOS Area Detector'
_diffrn_measurement_method       '\f and \w-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0785
_diffrn_reflns_av_unetI/netI     0.0641
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            30731
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.578
_diffrn_reflns_theta_min         1.271
_diffrn_source                   'fine-focus ealed tube'
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_T_max  0.969
_exptl_absorpt_correction_T_min  0.964
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS
Bruker (2001). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_description       block
_exptl_crystal_F_000             2848
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.381
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     456
_refine_ls_number_reflns         7642
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.1058
_refine_ls_R_factor_gt           0.0650
_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^)+(0.0873P)^2^+8.2968P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1784
_refine_ls_wR_factor_ref         0.1983
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4611
_reflns_number_total             7642
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj03254a2.cif
_cod_data_source_block           Q6-G
_cod_depositor_comments          'Adding full bibliography for 7058783.cif.'
_cod_database_code               7058783
_platon_squeeze_void_probe_radius 1.20
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.973
_shelx_estimated_absorpt_t_max   0.977
_shelx_res_checksum              53537
_shelx_fab_checksum              77553