Assemblies of cucurbit[6]uril-based coordination complexes with disulfonate ligands: from discrete complexes to one- and two-dimensional polymers
Chen, Kai; Hua, Zi-Yi; Li, Ran; Peng, Yu-Ying; Zhu, Qiang Zhao; Zhao, Jiang-Lin; Redshaw, Carl; CrystEngComm 23 (2021) 465–481; doi:10.1039/D0CE01456G

data_7241732
_publ_section_title
;
 Assemblies of cucurbit[6]uril-based coordination complexes with
 disulfonate ligands: from discrete complexes to one- and two-dimensional
 polymers
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              465
_journal_page_last               481
_journal_paper_doi               10.1039/D0CE01456G
_journal_volume                  23
_journal_year                    2021
_chemical_absolute_configuration s
_chemical_formula_sum            'C56 H47 Ca2 N24 O34 S4'
_chemical_formula_weight         1808.57
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_Hall           'P 2 2ab'
_space_group_name_H-M_alt        'P 21 21 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-02-27 deposited with the CCDC.	2020-11-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
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_cell_length_b                   31.743(3)
_cell_length_c                   10.3985(11)
_cell_measurement_reflns_used    9981
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      2.34
_cell_volume                     8438.5(16)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0565
_diffrn_reflns_av_unetI/netI     0.0481
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            62113
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.046
_exptl_absorpt_coefficient_mu    0.330
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_description       lump
_exptl_crystal_F_000             3708
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.868
_refine_diff_density_min         -0.911
_refine_diff_density_rms         0.088
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.49(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1082
_refine_ls_number_reflns         14860
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0600
_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^)+(0.0880P)^2^+17.0217P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1598
_refine_ls_wR_factor_ref         0.1629
_reflns_Friedel_coverage         0.814
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                13656
_reflns_number_total             14860
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce01456g2.cif
_cod_data_source_block           shelx_CCDC6
_cod_depositor_comments
'Adding full bibliography for 7241725--7241733.cif.'
_cod_original_cell_volume        8438.4(15)
_cod_database_code               7241732
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.937
_shelx_estimated_absorpt_t_max   0.952
_shelx_res_checksum              14644
_platon_squeeze_void_probe_radius 1.20