Ternary Cross-Vanadium Tetra-Capped POMOFs@PPy/RGO Nanocomposites with Hybrid Battery-Supercapacitor Behavior for Enhancing Lithium Battery Storage
Yang, Xiya; Sha, Jingquan; Li, Wenjing; Tan, Zenglong; Hou, Liran; Jiang, Jianzhuang; ACS Sustainable Chemistry & Engineering 8 (2020) 4667–4675; doi:10.1021/acssuschemeng.0c01162

data_4517487
_publ_section_title
;
 Ternary Cross-Vanadium Tetra-Capped POMOFs@PPy/RGO Nanocomposites with
 Hybrid Battery-Supercapacitor Behavior for Enhancing Lithium Battery
 Storage
;
_journal_issue                   11
_journal_name_full               'ACS Sustainable Chemistry &amp; Engineering'
_journal_page_first              4667
_journal_page_last               4675
_journal_paper_doi               10.1021/acssuschemeng.0c01162
_journal_volume                  8
_journal_year                    2020
_chemical_formula_moiety         'C16 H16 Cl Cu12 Mo12 N24 O42 P V2'
_chemical_formula_sum            'C16 H16 Cl Cu12 Mo12 N24 O42 P V2'
_chemical_formula_weight         3298.71
_space_group_crystal_system      tetragonal
_space_group_IT_number           92
_space_group_name_Hall           'P 4abw 2nw'
_space_group_name_H-M_alt        'P 41 21 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.5374(8)
_cell_length_b                   14.5374(8)
_cell_length_c                   29.782(3)
_cell_measurement_reflns_used    29941
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.496
_cell_measurement_theta_min      1.559
_cell_volume                     6294.0(8)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0638
_diffrn_reflns_av_unetI/netI     0.0450
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            29941
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.496
_diffrn_reflns_theta_max         24.496
_diffrn_reflns_theta_min         1.559
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    6.716
_exptl_absorpt_correction_T_max  0.025
_exptl_absorpt_correction_T_min  0.025
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick,1996)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    3.481
_exptl_crystal_description       block
_exptl_crystal_F_000             6184
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.55
_refine_diff_density_max         1.576
_refine_diff_density_min         -1.965
_refine_diff_density_rms         0.357
_refine_ls_abs_structure_details
;
 Flack x determined using 1553 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.496(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     535
_refine_ls_number_reflns         5226
_refine_ls_number_restraints     222
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.1080
_refine_ls_R_factor_gt           0.0947
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0828P)^2^+482.4796P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2358
_refine_ls_wR_factor_ref         0.2450
_reflns_Friedel_coverage         0.718
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                4499
_reflns_number_total             5229
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sc0c01162_si_002.cif
_cod_data_source_block           2
_cod_depositor_comments
;Adding full bibliography for 4517486--4517487.cif.

 Adding full bibliography for 4517486--4517487.cif.
;
_cod_original_cell_volume        6294.1(10)
_cod_database_code               4517487
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              73960
_shelx_hkl_checksum              80630