Functionalized polyoxometalates enable fast ion transport in solid-state batteries at room temperature.
Liu, Fangcheng; Han, Shicheng; Dong, Liwei; Fang, Xikui; Chemical communications (Cambridge, England) 60 (2024) 4198–4201; doi:10.1039/d4cc00896k

data_7132856
_publ_section_title
;
 Functionalized polyoxometalates enable fast ion transport in solid-state
 batteries at room temperature.
;
_journal_issue                   31
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              4198
_journal_page_last               4201
_journal_paper_doi               10.1039/d4cc00896k
_journal_volume                  60
_journal_year                    2024
_chemical_formula_sum            'C27 H50 Mn3 N6 O53 P W9'
_chemical_formula_weight         3157.17
_space_group_crystal_system      trigonal
_space_group_IT_number           159
_space_group_name_Hall           'P 3 -2c'
_space_group_name_H-M_alt        'P 3 1 c'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2024-01-22 deposited with the CCDC.	2024-03-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            4
_cell_length_a                   18.9481(5)
_cell_length_b                   18.9481(5)
_cell_length_c                   29.4882(12)
_cell_measurement_reflns_used    9140
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      59.32
_cell_measurement_theta_min      2.34
_cell_volume                     9168.8(5)
_computing_cell_refinement       'Bruker APEX3'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker APEX3'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            60704
_diffrn_reflns_point_group_measured_fraction_full 0.925
_diffrn_reflns_point_group_measured_fraction_max 0.845
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.354
_diffrn_reflns_theta_min         2.342
_exptl_absorpt_coefficient_mu    16.727
_exptl_absorpt_correction_T_max  0.7518
_exptl_absorpt_correction_T_min  0.4012
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker APEX3'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.287
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             5736
_exptl_crystal_size_max          0.560
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.348
_refine_diff_density_min         -1.324
_refine_diff_density_rms         0.216
_refine_ls_abs_structure_details
; 
 Flack x determined using 4274 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.060(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         11811
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0702P)^2^+31.3994P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1083
_refine_ls_wR_factor_ref         0.1111
_reflns_Friedel_coverage         0.714
_reflns_Friedel_fraction_full    0.851
_reflns_Friedel_fraction_max     0.705
_reflns_number_gt                10931
_reflns_number_total             11811
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc00896k2.cif
_cod_data_source_block           LFC02
_cod_depositor_comments          'Adding full bibliography for 7132856.cif.'
_cod_original_cell_volume        9168.7(6)
_cod_database_code               7132856
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.038
_shelx_estimated_absorpt_t_max   0.135
_exptl_absorpt_special_details   SADABS-2012/1
_shelx_res_checksum              16113
_shelx_hkl_checksum              14659