A {BW12O40} hybrid decorated by Ag+ for use as a supercapacitor electrode material and photocatalyst
Liang, Qiu-Lan; Du, Na-Na; Gong, Li-Ge; Wang, Chun-Xiao; Wang, Chun-Mei; Yu, Kai; Zhou, Bai-Bin; New Journal of Chemistry 45 (2021) 14444–14450; doi:10.1039/D1NJ02845F

data_7060806
_publ_section_title
;
 A {BW12O40} hybrid decorated by Ag+ for use as a supercapacitor electrode
 material and photocatalyst
;
_journal_issue                   32
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              14444
_journal_page_last               14450
_journal_paper_doi               10.1039/D1NJ02845F
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C120 H80 Ag6 B2 N20 O80 W24'
_chemical_formula_sum            'C120 H80 Ag6 B2 N20 O80 W24'
_chemical_formula_weight         8163.05
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc281c90
_audit_creation_date             2019-03-08
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-05-29 deposited with the CCDC.	2021-07-06 downloaded from the CCDC.
;
_cell_angle_alpha                74.0570(10)
_cell_angle_beta                 86.3790(10)
_cell_angle_gamma                65.4190(10)
_cell_formula_units_Z            1
_cell_length_a                   14.3019(10)
_cell_length_b                   14.9420(11)
_cell_length_c                   21.4307(15)
_cell_measurement_reflns_used    9863
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.34
_cell_volume                     3997.6(5)
_computing_cell_refinement       'SAINT V8.18C (?, 2016)'
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.971
_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  0.0331
_diffrn_reflns_av_unetI/netI     0.0490
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            38592
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.332
_diffrn_reflns_theta_min         2.335
_exptl_absorpt_coefficient_mu    17.996
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    3.391
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3648.0
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.26
_refine_diff_density_max         3.396
_refine_diff_density_min         -7.023
_refine_diff_density_rms         0.363
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1135
_refine_ls_number_reflns         19323
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0415
_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^)+(0.0596P)^2^+92.1261P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1188
_refine_ls_wR_factor_ref         0.1248
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16324
_reflns_number_total             19906
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj02845f3.cif
_cod_data_source_block           75dnn23_0m
_cod_depositor_comments          'Adding full bibliography for 7060806.cif.'
_cod_database_code               7060806
_shelx_shelxl_version_number     2016/4
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(Ag2) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(Ag3) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C12(H12), C13(H13), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21),
 C24(H24), C25(H25), C26(H26), C28(H28), C29(H29), C31(H31), C32(H32), C33(H33),
  C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C39(H39), C41(H41),
 C43(H43), C44(H44), C45(H45), C46(H46), C48(H48), C49(H49), C50(H50), C51(H51),
  C52(H52), C53(H53), C54(H54), C55(H55), C56(H56), C57(H57), C58(H58),
 C59(H59), C60(H60)
;
_olex2_submission_special_instructions 'No special instructions were received'