The chaotropic effect as an orthogonal assembly motif for multi-responsive dodecaborate-cucurbituril supramolecular networks.
Wang, Wenjing; Wang, Xiaoqiang; Cao, Jin; Liu, Jun; Qi, Bin; Zhou, Xiaohai; Zhang, Shuai; Gabel, Detlef; Nau, Werner M.; Assaf, Khaleel I.; Zhang, Haibo; Chemical communications (Cambridge, England) 54 (2018) 2098–2101; doi:10.1039/c7cc08078f

data_7121091
_publ_section_title
;
 The chaotropic effect as an orthogonal assembly motif for
 multi-responsive dodecaborate-cucurbituril supramolecular networks.
;
_journal_issue                   17
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2098
_journal_page_last               2101
_journal_paper_doi               10.1039/c7cc08078f
_journal_volume                  54
_journal_year                    2018
_chemical_formula_sum            'C42 H54 B12 Cl12 N28 Na2 O20'
_chemical_formula_weight         1872.23
_chemical_name_systematic        CB7_B12Cl12
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-12-16 deposited with the CCDC.
2018-01-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.792(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.2093(6)
_cell_length_b                   17.9662(5)
_cell_length_c                   27.6070(9)
_cell_measurement_reflns_used    9956
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.2
_cell_measurement_theta_min      2.66
_cell_volume                     9030.8(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0992
_diffrn_reflns_av_unetI/netI     0.0494
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            109409
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.712
_diffrn_reflns_theta_max         24.712
_diffrn_reflns_theta_min         3.499
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.450
_exptl_absorpt_correction_T_max  0.973
_exptl_absorpt_correction_T_min  0.943
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
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_exptl_crystal_description       block
_exptl_crystal_F_000             3792
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         7672
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_refine_ls_R_factor_all          0.1509
_refine_ls_R_factor_gt           0.1119
_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^)+(0.0100P)^2^+400.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2674
_refine_ls_wR_factor_ref         0.2795
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5233
_reflns_number_total             7672
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc08078f2.cif
_cod_data_source_block           try
_cod_depositor_comments
;
Adding full bibliography for 7121089--7121091.cif.

2023-11-22
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C168 H216 B48 Cl48 N112 Na8 O80'
_cod_original_formula_weight         7488.92
_cod_original_formula_units_Z            1
_cod_database_code               7121091
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.944
_shelx_estimated_absorpt_t_max   0.973
_shelx_res_checksum              9226