Bifunctional 3D POM-based coordination polymers for improved pseudocapacitance and catalytic oxidation performance.
Hou, Yujiao; Han, Peilin; Li, Hao; Zhang, Shixing; Qin, Mengge; Zhang, Nan; Fu, Bingbing; Mao, Ruitao; Ge, Suxiang; Dalton transactions (Cambridge, England : 2003) 53 (2024) 1541–1550; doi:10.1039/d3dt03650b

data_7714699
_publ_section_title
;
 Bifunctional 3D POM-based coordination polymers for improved
 pseudocapacitance and catalytic oxidation performance.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1541
_journal_page_last               1550
_journal_paper_doi               10.1039/d3dt03650b
_journal_volume                  53
_journal_year                    2024
_chemical_absolute_configuration unk
_chemical_formula_sum            'C48 H60 Cu6 Mo24 N40 O91 Si2'
_chemical_formula_weight         5393.34
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method
;FinalCif V118 by Daniel Kratzert, Freiburg 2023,
https://dkratzert.de/finalcif.html
;
_audit_update_record
;
2023-11-24 deposited with the CCDC.	2023-12-13 downloaded from the CCDC.
;
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_cell_angle_beta                 98.872(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   22.670(3)
_cell_length_b                   13.9099(19)
_cell_length_c                   20.391(3)
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_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.646
_cell_measurement_theta_min      2.5025
_cell_volume                     6353.1(15)
_computing_cell_refinement       'SAINT V8.34A'
_computing_data_reduction        'SAINT V8.34A'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXS (G. Sheldrick)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      296(2)
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 8.3
_diffrn_detector_type            'Bruker APEXII'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX2 QUAZAR'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_av_unetI/netI     0.0932
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            18915
_diffrn_reflns_point_group_measured_fraction_full 0.895
_diffrn_reflns_point_group_measured_fraction_max 0.836
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.632
_diffrn_reflns_theta_min         2.502
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    3.401
_exptl_absorpt_correction_T_max  0.0207
_exptl_absorpt_correction_T_min  0.0056
_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_density_diffrn    2.819
_exptl_crystal_description       block
_exptl_crystal_F_000             5132
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.260
_refine_diff_density_min         -1.493
_refine_diff_density_rms         0.202
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.53(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     921
_refine_ls_number_reflns         12390
_refine_ls_number_restraints     1446
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.1415
_refine_ls_R_factor_gt           0.0838
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0802P)^2^+163.2758P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1900
_refine_ls_wR_factor_ref         0.2257
_reflns_Friedel_coverage         0.709
_reflns_Friedel_fraction_full    0.791
_reflns_Friedel_fraction_max     0.694
_reflns_number_gt                7330
_reflns_number_total             12390
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt03650b2.cif
_cod_data_source_block           220623HYJ2_0m
_cod_depositor_comments
'Adding full bibliography for 7714698--7714700.cif.'
_cod_original_cell_volume        6353.0(15)
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7714699
_shelx_shelxl_version_number     2019/2
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
_shelx_res_checksum              57970