Keggin-type polyoxometalate-containing metal‒organic hybrids as friction materials for triboelectric nanogenerators
Zhang, Ying-Ying; Hu, Mingjun; Shao, Zhichao; Huang, Chao; Qin, Qi; Mi, Liwei; CrystEngComm 23 (2021) 5184–5189; doi:10.1039/D1CE00332A

data_7242569
_publ_section_title
;
 Keggin-type polyoxometalate-containing metal--organic hybrids as friction
 materials for triboelectric nanogenerators
;
_journal_issue                   30
_journal_name_full               CrystEngComm
_journal_page_first              5184
_journal_page_last               5189
_journal_paper_doi               10.1039/D1CE00332A
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety
'O40 W12 Zn, C20 H26 N4 O4 Zn, 2(C10 H9 N2), 4(H2 O)'
_chemical_formula_sum            'C40 H52 N8 O48 W12 Zn2'
_chemical_formula_weight         3749.83
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2020-10-19
_audit_creation_method
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_audit_update_record
;
2020-12-08 deposited with the CCDC.	2021-03-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.3880(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.2513(7)
_cell_length_b                   15.2436(5)
_cell_length_c                   24.1678(8)
_cell_measurement_reflns_used    9657
_cell_measurement_temperature    150.15
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.81
_cell_volume                     7511.0(4)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0684
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            79607
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.209
_exptl_absorpt_coefficient_mu    19.019
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.736
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.316
_exptl_crystal_description       block
_exptl_crystal_F_000             6720
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.712
_refine_diff_density_min         -1.396
_refine_diff_density_rms         0.213
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.267
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         6630
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.267
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0293
_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^)+216.7144P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0695
_refine_ls_wR_factor_ref         0.0698
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6522
_reflns_number_total             6630
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00332a2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7242569--7242570.cif.'
_cod_database_code               7242569
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.252
_shelx_estimated_absorpt_t_min   0.209
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Fixed Sof: W85(0.95) W83(0.95) W5(0.95) W44(0.05) W46(0.05) W48(0.05)
3.a Free rotating group:
 O30(H30A,H30B), O36(H36A,H36B)
3.b Rotating group:
 O86(H86A,H86B), O45(H45A,H45B)
3.c Aromatic/amide H refined with riding coordinates:
 N49(H49), C51(H51), C53(H53), C55(H55), C56(H56), C60(H60), C64(H64),
 C68(H68), C72(H72), N76(H76), C84(H84), C59(H59), C61(H61), C63(H63), C65(H65),
  C67(H67), C69(H69), C71(H71)
;
_shelx_res_checksum              46498
_shelx_fab_checksum              47119
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'