Keggin-type polyoxometalate-based crown ether complex for lithium-sulfur batteries.
Yang, Guang; Wu, Yuchao; Lv, Zengxiang; Jiang, Xinyuan; Shi, Jianhang; Zhang, Yuzhen; Chen, Ming; Ni, Lubin; Diao, Guowang; Wei, Yongge; Chemical communications (Cambridge, England) 59 (2023) 788–791; doi:10.1039/d2cc05904e

data_7131145
_publ_section_title
;
 Keggin-type polyoxometalate-based crown ether complex for lithium-sulfur
 batteries.
;
_journal_issue                   6
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              788
_journal_page_last               791
_journal_paper_doi               10.1039/d2cc05904e
_journal_volume                  59
_journal_year                    2023
_chemical_formula_moiety
'O40 P W12, 3(C12 H24 O6), 2(C2 H3 N), Cl, 3(Li)'
_chemical_formula_sum            'C40 H78 Cl Li3 N2 O58 P W12'
_chemical_formula_weight         3808.48
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2022-10-24 deposited with the CCDC.	2022-12-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
_cell_formula_units_Z            2
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_cell_length_b                   13.4053(14)
_cell_length_c                   20.948(2)
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_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      2.70
_cell_volume                     4560.8(9)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
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_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0447
_diffrn_reflns_av_unetI/netI     0.0459
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            22224
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         2.508
_exptl_absorpt_coefficient_mu    15.205
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.3163
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            colorless
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_exptl_crystal_description       block
_exptl_crystal_F_000             3450
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_refine_diff_density_min         -1.165
_refine_diff_density_rms         0.271
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         5433
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0420
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0629P)^2^+45.3947P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1109
_refine_ls_wR_factor_ref         0.1212
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4189
_reflns_number_total             5433
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc05904e2.cif
_cod_data_source_block           LZX2019122801_0m
_cod_depositor_comments          'Adding full bibliography for 7131145.cif.'
_cod_original_cell_volume        4560.8(8)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               7131145
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              74452
_shelx_hkl_checksum              97564