Size-matched supramolecular assembly between an asymmetric Anderson-type polyoxometalate hybrid and α-/γ-cyclodextrins.
Liu, Chun-Yan; Mu, Yun-Jing; Chen, Wu-Ji; Liu, Cheng-Shuai; Lin, Chang-Gen; Song, Yu-Fei; Chemical communications (Cambridge, England) 61 (2025) 17886–17889; doi:10.1039/d5cc04781a

data_7135071
_publ_section_title
;
 Size-matched supramolecular assembly between an asymmetric Anderson-type
 polyoxometalate hybrid and &#x3b1;-/&#x3b3;-cyclodextrins.
;
_journal_issue                   91
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              17886
_journal_page_last               17889
_journal_paper_doi               10.1039/d5cc04781a
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety
'3(C48 H80 O40), 2(C32 H29 Al I Mo6 N O26) [51 (H2 O)]'
_chemical_formula_sum            'C208 H400 Al2 I2 Mo12 N2 O223'
_chemical_formula_weight         7956.32
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method
;FinalCif V153 by Daniel Kratzert, Freiburg 2025, 
https://dkratzert.de/finalcif.html
;
_audit_update_record
;
2025-10-05 deposited with the CCDC.	2025-10-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.111(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   28.963(5)
_cell_length_b                   17.363(3)
_cell_length_c                   37.324(7)
_cell_measurement_reflns_used    9785
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      35.0755
_cell_measurement_theta_min      2.657
_cell_volume                     17735(5)
_computing_cell_refinement       'SAINT V8.41'
_computing_data_collection
'Bruker BIS V6.2.16/2021-10-22 and APEX4 2021.10-0'
_computing_data_reduction        'SAINT V8.41'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker D8 VENTURE Metaljet'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0837
_diffrn_reflns_av_unetI/netI     0.0759
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            131876
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        42.308
_diffrn_reflns_theta_max         42.308
_diffrn_reflns_theta_min         1.469
_diffrn_source_current           2.85
_diffrn_source_voltage           69.69
_exptl_absorpt_coefficient_mu    3.853
_exptl_absorpt_correction_T_max  0.283
_exptl_absorpt_correction_T_min  0.2054
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction: 
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 
(2015) 3-10
;
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_description       block
_exptl_crystal_F_000             8164
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.943
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     2905
_refine_ls_number_reflns         18623
_refine_ls_number_restraints     5421
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.2552
_refine_ls_R_factor_gt           0.2107
_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^)+(0.0400P)^2^+320.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4097
_refine_ls_wR_factor_ref         0.4308
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10106
_reflns_number_total             18623
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc04781a2.cif
_cod_data_source_block           ZCS_0m_a_sq_sq
_cod_depositor_comments
'Adding full bibliography for 7135070--7135071.cif.'
_cod_original_cell_volume        17736(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7135071
_shelx_shelxl_version_number     2019/2
_shelx_res_checksum              34736
_shelx_hkl_checksum              36184
_shelx_fab_checksum              83627