Made-to-order porous electrodes for supercapacitors: MOFs embedded with redox-active centers as a case study.
Mallick, Arijit; Liang, Hanfeng; Shekhah, Osama; Jia, Jiangtao; Mouchaham, Georges; Shkurenko, Aleksander; Belmabkhout, Youssef; Alshareef, Husam N.; Eddaoudi, Mohamed; Chemical communications (Cambridge, England) 56 (2020) 1883–1886; doi:10.1039/c9cc08860a

data_7126128
_publ_section_title
;
 Made-to-order porous electrodes for supercapacitors: MOFs embedded with
 redox-active centers as a case study.
;
_journal_issue                   12
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1883
_journal_page_last               1886
_journal_paper_doi               10.1039/c9cc08860a
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         '(Zr 4+)6 (O H 1-)16 (C54 H26 N2 O12 4-)2'
_chemical_formula_sum            'C108 H68 N4 O40 Zr6'
_chemical_formula_weight         2608.98
_space_group_crystal_system      orthorhombic
_space_group_IT_number           65
_space_group_name_Hall           '-C 2 2'
_space_group_name_H-M_alt        'C m m m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-06-14 deposited with the CCDC.	2020-01-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   20.7974(9)
_cell_length_b                   34.3196(13)
_cell_length_c                   24.2844(9)
_cell_measurement_reflns_used    8317
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      51.24
_cell_measurement_theta_min      4.41
_cell_volume                     17333.2(12)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection
'Bruker APEX2 v2009.3-0 (Bruker AXS Inc., 2009)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact GbR, 2009'
_computing_publication_material
'PublCIF. Westrip, S. P. (2010). J. Appl. Cryst. 43, 920-925.'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker X8 PROSPECTOR APEX2 CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  mirrors
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_av_unetI/netI     0.0461
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            22259
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        50.421
_diffrn_reflns_theta_max         50.421
_diffrn_reflns_theta_min         4.409
_diffrn_source                   'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    1.666
_exptl_absorpt_correction_T_max  0.1249
_exptl_absorpt_correction_T_min  0.0414
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1216 before and 0.0634 after correction.
The Ratio of minimum to maximum transmission is 0.3315.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.500
_exptl_crystal_description       plate
_exptl_crystal_F_000             2608
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.003
_refine_diff_density_max         0.494
_refine_diff_density_min         -0.594
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     216
_refine_ls_number_reflns         4918
_refine_ls_number_restraints     192
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0517
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1207P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1716
_refine_ls_wR_factor_ref         0.1767
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3701
_reflns_number_total             4918
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc08860a2.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        17333(1)
_cod_database_code               7126128
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.788
_shelx_estimated_absorpt_t_max   0.995
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              2080
_shelx_fab_checksum              3510