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_7714700
_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 ad
_chemical_formula_sum            'C36 H28 Cu6 Mo12 N30 O42 Si'
_chemical_formula_weight         3113.49
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 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.
;
_cell_angle_alpha                99.5642(9)
_cell_angle_beta                 98.4242(9)
_cell_angle_gamma                113.4205(8)
_cell_formula_units_Z            1
_cell_length_a                   12.1212(8)
_cell_length_b                   12.3376(8)
_cell_length_c                   13.9050(9)
_cell_measurement_reflns_used    8342
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.5155
_cell_measurement_theta_min      2.501
_cell_volume                     1829.0(2)
_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                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_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
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0117
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10999
_diffrn_reflns_point_group_measured_fraction_full 0.587
_diffrn_reflns_point_group_measured_fraction_max 0.548
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.520
_diffrn_reflns_theta_min         2.521
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    3.815
_exptl_absorpt_correction_T_max  0.0950
_exptl_absorpt_correction_T_min  0.0627
_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    2.827
_exptl_crystal_description       block
_exptl_crystal_F_000             1482
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.766
_refine_diff_density_min         -1.535
_refine_diff_density_rms         0.138
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.27(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1145
_refine_ls_number_reflns         9236
_refine_ls_number_restraints     846
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0327
_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^)+(0.0391P)^2^+9.3919P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0818
_refine_ls_wR_factor_ref         0.0834
_reflns_Friedel_coverage         0.161
_reflns_Friedel_fraction_full    0.185
_reflns_Friedel_fraction_max     0.152
_reflns_number_gt                8842
_reflns_number_total             9236
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt03650b2.cif
_cod_data_source_block           220926hyj2_0m
_cod_depositor_comments
'Adding full bibliography for 7714698--7714700.cif.'
_cod_database_code               7714700
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_min   0.516
_shelx_estimated_absorpt_t_max   0.702
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
_shelx_res_checksum              93470