Aqueous solutions of super reduced polyoxotungstates as electron storage systems.
Zhao, Tingting; Bell, Nicola L.; Chisholm, Greig; Kandasamy, Balamurugan; Long, De-Liang; Cronin, Leroy; Energy & environmental science 16 (2023) 2603–2610; doi:10.1039/d3ee00569k

data_1568932
_publ_section_title
;
 Aqueous solutions of super reduced polyoxotungstates as electron storage
 systems.
;
_journal_issue                   6
_journal_name_full               'Energy &amp; environmental science'
_journal_page_first              2603
_journal_page_last               2610
_journal_paper_doi               10.1039/d3ee00569k
_journal_volume                  16
_journal_year                    2023
_chemical_formula_sum            'H76 Li14 Na O148 P5 W30'
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_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_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-05-20 deposited with the CCDC.	2023-04-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_volume                     13521.3(10)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    Diamond3
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix-Arc 150'
_diffrn_measurement_method       '\w & \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
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_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.556
_diffrn_reflns_theta_min         2.444
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    25.591
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_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.56a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model Spherical absorption correction
 using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    4.045
_exptl_crystal_density_method    none
_exptl_crystal_description       polyhedral
_exptl_crystal_F_000             14432
_exptl_crystal_size_max          0.095
_exptl_crystal_size_mid          0.089
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_refine_ls_extinction_method     none
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_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0908
_refine_ls_R_factor_gt           0.0809
_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^)+(0.1141P)^2^+3141.1602P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2189
_refine_ls_wR_factor_ref         0.2268
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15862
_reflns_number_total             18143
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ee00569k2.cif
_cod_data_source_block           tzh2-24twin_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_primary' value 'direct method' was
changed to 'direct'.

data item '_atom_sites_solution_secondary' value 'diffmap' was
changed to 'difmap'.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 1568932.cif.
;
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               1568932
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.195
_shelx_estimated_absorpt_t_max   0.328
_shelx_res_checksum              79833
_shelx_fab_checksum              30498