Six polyoxotungstate-based transition metal compounds for electrochemical capacitor application and a comparative analysis of factors affecting capacitances.
Peng, Cai-Hong; Li, Guanghua; Li, Ke-Chang; Cui, Xiao-Bing; Dalton transactions (Cambridge, England : 2003) 53 (2024) 3499–3510; doi:10.1039/d3dt04052f

data_7715016
_publ_section_title
;
 Six polyoxotungstate-based transition metal compounds for electrochemical
 capacitor application and a comparative analysis of factors affecting
 capacitances.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3499
_journal_page_last               3510
_journal_paper_doi               10.1039/d3dt04052f
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C40 H32 N8 O40 Si W12 Zn2'
_chemical_formula_sum            'C40 H32 N8 O40 Si W12 Zn2'
_chemical_formula_weight         3629.76
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2023-11-22
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-01-03 deposited with the CCDC.	2024-01-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.463(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.6089(7)
_cell_length_b                   12.1703(5)
_cell_length_c                   18.8970(8)
_cell_measurement_reflns_used    9889
_cell_measurement_temperature    200.00
_cell_measurement_theta_max      25.37
_cell_measurement_theta_min      2.45
_cell_volume                     3124.1(2)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      200.15
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0630
_diffrn_reflns_av_unetI/netI     0.0608
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            20771
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.406
_diffrn_reflns_theta_min         2.453
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    22.865
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.1169
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1716 before and 0.0967 after correction.
The Ratio of minimum to maximum transmission is 0.1569.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    3.859
_exptl_crystal_description       Block
_exptl_crystal_F_000             3220
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         10.914
_refine_diff_density_min         -10.383
_refine_diff_density_rms         1.142
_refine_ls_extinction_coef       0.0025(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         5632
_refine_ls_number_restraints     120
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.1448
_refine_ls_R_factor_gt           0.1434
_refine_ls_shift/su_max          11.350
_refine_ls_shift/su_mean         0.167
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0944P)^2^+2426.0942P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3394
_refine_ls_wR_factor_ref         0.3402
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5490
_reflns_number_total             5632
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt04052f2.cif
_cod_data_source_block           6
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Empirical' was
changed to 'empirical' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

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

 Adding full bibliography for 7715013--7715017.cif.
;
_cod_database_code               7715016
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C10) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C18)
\\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C31) \\sim Ueq,
Uanis(C5) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C8)
\\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(N4) \\sim Ueq, Uanis(N10) \\sim Ueq,
Uanis(C22) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C7)
\\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C23) \\sim Ueq: with sigma of 0.001 and
sigma for terminal atoms of 0.002
3. Others
 Fixed Sof: O43(0.5) O23(0.5) O25(0.5) O30(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C18(H18), C33(H33), C43(H43), C10(H10), C9(H9), C23(H23), C2(H2), C1(H1),
 C7(H7), C24(H24), C4(H4), C8(H8), C5(H5), C17(H17), C31(H31), C34(H34)
4.b Fitted hexagon refined as free rotating group:
 N2(C6,C18,C33,C43,C10), C9(C23,C2,C1,C29,N4), N10(C22,C7,C24,C4,C8)
;
_shelx_res_checksum              45880
_olex2_submission_special_instructions 'No special instructions were received'