Effective enhancement of capacitive performance by the facile exfoliation of bulk metal-organic frameworks into 2D-functionalized nanosheets.
Zheng, Tianxiang; Kang, Xiaomin; Liu, Zhiliang; Nanoscale 13 (2021) 13273–13284; doi:10.1039/d1nr02164h

data_1563817
_publ_section_title
;
 Effective enhancement of capacitive performance by the facile exfoliation
 of bulk metal-organic frameworks into 2D-functionalized nanosheets.
;
_journal_issue                   31
_journal_name_full               Nanoscale
_journal_page_first              13273
_journal_page_last               13284
_journal_paper_doi               10.1039/d1nr02164h
_journal_volume                  13
_journal_year                    2021
_chemical_formula_moiety         'C22 H17 Ce N4 O10'
_chemical_formula_sum            'C22 H17 Ce N4 O10'
_chemical_formula_weight         637.52
_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   mixed
_audit_creation_date             2021-03-18
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2021-04-11 deposited with the CCDC.	2021-06-29 downloaded from the CCDC.
;
_cell_angle_alpha                97.634(2)
_cell_angle_beta                 101.520(2)
_cell_angle_gamma                114.601(2)
_cell_formula_units_Z            2
_cell_length_a                   9.3959(18)
_cell_length_b                   10.604(2)
_cell_length_c                   13.407(3)
_cell_measurement_reflns_used    1708
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.2370
_cell_measurement_theta_min      3.3570
_cell_volume                     1154.6(4)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0150
_diffrn_reflns_av_unetI/netI     0.0141
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12540
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         1.598
_exptl_absorpt_coefficient_mu    2.038
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6619
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.834
_exptl_crystal_description       block
_exptl_crystal_F_000             630
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.796
_refine_diff_density_min         -0.615
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         4063
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0176
_refine_ls_R_factor_gt           0.0173
_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^)+(0.0230P)^2^+1.0933P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0454
_refine_ls_wR_factor_ref         0.0456
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4013
_reflns_number_total             4063
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nr02164h2.cif
_cod_data_source_block           xuxuebin20190329_0m
_cod_depositor_comments          'Adding full bibliography for 1563817.cif.'
_cod_original_cell_volume        1154.7(4)
_cod_database_code               1563817
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Rigid bond restraints
 C23, N1
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.01
3.a Rotating group:
 O9(H9A,H9B)
3.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C5(H5), C9(H9), N1(H1), C24(H24), C23(H23), C20(H20), C18(H18),
 C16(H16), N13(H13), C1(H1A), C2(H2)
3.c Idealised tetrahedral OH refined as rotating group:
 O5(H5A)
;
_shelx_res_checksum              31485
_olex2_submission_special_instructions 'No special instructions were received'