Selective removal of Cr<sub>2</sub>O<sub>7</sub><sup>2-</sup> in aqueous solution by nonporous pure crystals of cucurbit[6]uril.
Xu, Jing; Li, Bin; Zhang, Xiu-Du; Wu, Dong; Zhao, Jiang-Lin; Chen, Kai; Dalton transactions (Cambridge, England : 2003) 53 (2024) 6168–6172; doi:10.1039/d4dt00611a

data_7715425
_publ_section_title
;
 Selective removal of Cr<sub>2</sub>O<sub>7</sub><sup>2-</sup> in aqueous
 solution by nonporous pure crystals of cucurbit[6]uril.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6168
_journal_page_last               6172
_journal_paper_doi               10.1039/d4dt00611a
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'C36 H54 Cr2 N24 O27'
_chemical_formula_weight         1359.03
_space_group_crystal_system      orthorhombic
_space_group_IT_number           58
_space_group_name_Hall           '-P 2 2n'
_space_group_name_H-M_alt        'P n n m'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-09-19 deposited with the CCDC.	2024-03-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
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_cell_measurement_theta_min      3.49
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_computing_cell_refinement       'Bruker SAINT'
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_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
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_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           GaK\a
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_diffrn_reflns_av_R_equivalents  0.0989
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_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.986
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_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.986
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_diffrn_reflns_theta_max         54.006
_diffrn_reflns_theta_min         4.100
_exptl_absorpt_coefficient_mu    2.796
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_description       needle
_exptl_crystal_F_000             1404
_refine_diff_density_max         0.844
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_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.1740
_refine_ls_R_factor_gt           0.1063
_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^)+(0.0616P)^2^+10.5044P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2534
_refine_ls_wR_factor_ref         0.2850
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1297
_reflns_number_total             2665
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt00611a2.cif
_cod_data_source_block           a_a_sq
_cod_depositor_comments          'Adding full bibliography for 7715425.cif.'
_cod_original_cell_volume        2825.5(8)
_cod_database_code               7715425
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