Solid solutions of flexible host-guest supramolecules for tuning molecular motion and phase transitions.
Zhou, Xun-Hui; Zeng, Ying; Tang, Shao-Bin; Yu, Zi-Ru; Cao, Li-Ming; Du, Zi-Yi; He, Chun-Ting; Chemical communications (Cambridge, England) 57 (2021) 7292–7295; doi:10.1039/d1cc02061g

data_7128538
_publ_section_title
;
 Solid solutions of flexible host-guest supramolecules for tuning
 molecular motion and phase transitions.
;
_journal_issue                   59
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              7292
_journal_page_last               7295
_journal_paper_doi               10.1039/d1cc02061g
_journal_volume                  57
_journal_year                    2021
_chemical_formula_sum            'C28 H64 Br2 Cr2 N2 O18'
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_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   mixed
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_audit_update_record
;
2017-02-08 deposited with the CCDC.	2021-06-23 downloaded from the CCDC.
;
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_cell_measurement_theta_max      77.2090
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_computing_structure_solution    'Bruker SHELXTL'
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_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_point_group_measured_fraction_full 0.997
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_exptl_crystal_F_000             2032
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_exptl_crystal_size_min          0.04
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_refine_ls_abs_structure_details
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.46(2)
_refine_ls_extinction_coef       0.0009(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
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_refine_ls_number_reflns         6757
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0926
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_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^)+(0.1840P)^2^+1.9500P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2401
_refine_ls_wR_factor_ref         0.2632
_reflns_Friedel_coverage         0.947
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                5230
_reflns_number_total             6757
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_cod_depositor_comments
'Adding full bibliography for 7128538--7128541.cif.'
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