Sulfonate ligand-induced formation of alkali metal–cucurbit[5]uril-based assemblies
Xu, Jing; Wang, Qi; Ge, Wei-Wei; Wu, Dong; Redshaw, Carl; Chen, Kai; CrystEngComm 25 (2023) 1529–1540; doi:10.1039/D2CE01568D

data_7246265
_publ_section_title
;
 Sulfonate ligand-induced formation of alkali metal--cucurbit[5]uril-based
 assemblies
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              1529
_journal_page_last               1540
_journal_paper_doi               10.1039/D2CE01568D
_journal_volume                  25
_journal_year                    2023
_chemical_formula_sum            'C40 H64 N20 O29 S2'
_chemical_formula_weight         1353.18
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2023-01-24 deposited with the CCDC.	2023-02-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.4100(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.7096(3)
_cell_length_b                   15.9515(4)
_cell_length_c                   27.0718(7)
_cell_measurement_reflns_used    9951
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      53.25
_cell_measurement_theta_min      2.80
_cell_volume                     5454.1(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      190(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            40218
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        52.996
_diffrn_reflns_theta_max         52.996
_diffrn_reflns_theta_min         2.802
_exptl_absorpt_coefficient_mu    1.211
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_description       lump
_exptl_crystal_F_000             2696
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.870
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     813
_refine_ls_number_reflns         9614
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0739
_refine_ls_R_factor_gt           0.0522
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+14.2200P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1116
_refine_ls_wR_factor_ref         0.1183
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7294
_reflns_number_total             9614
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce01568d2.cif
_cod_data_source_block           ck460_sq
_cod_depositor_comments
'Adding full bibliography for 7246264--7246269.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7246265
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.858
_shelx_estimated_absorpt_t_max   0.878
_shelx_res_checksum              5129
_shelx_hkl_checksum              70590
_shelx_fab_checksum              56613