A Mn(II)-MOF with inherent missing metal-ion defects based on an imidazole-tetrazole tripodal ligand and its application in supercapacitors.
Wang, Jun; Deng, Shu-Qi; Zhao, Ting-Ting; Zheng, Sheng-Run; Cai, Song-Liang; Fan, Jun; Zhang, Wei-Guang; Dalton transactions (Cambridge, England : 2003) 49 (2020) 12150–12155; doi:10.1039/d0dt01666g

data_7705077
_publ_section_title
;
 A Mn(II)-MOF with inherent missing metal-ion defects based on an
 imidazole-tetrazole tripodal ligand and its application in
 supercapacitors.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12150
_journal_page_last               12155
_journal_paper_doi               10.1039/d0dt01666g
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C112 H86 Cl3 Mn10 N86 O27'
_chemical_formula_weight         3724.41
_space_group_crystal_system      cubic
_space_group_IT_number           221
_space_group_name_Hall           '-P 4 2 3'
_space_group_name_H-M_alt        'P m -3 m'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2020-07-27 deposited with the CCDC.	2020-08-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   19.1551(3)
_cell_length_b                   19.1551(3)
_cell_length_c                   19.1551(3)
_cell_measurement_reflns_used    3587
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.6300
_cell_measurement_theta_min      2.3810
_cell_volume                     7028.35(19)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.913
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            14638
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.913
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.557
_diffrn_reflns_theta_min         2.126
_exptl_absorpt_coefficient_mu    0.514
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_correction_T_min  0.940
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.880
_exptl_crystal_description       block
_exptl_crystal_F_000             1877
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.799
_refine_diff_density_min         -0.689
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     103
_refine_ls_number_reflns         1825
_refine_ls_number_restraints     70
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0790
_refine_ls_R_factor_gt           0.0639
_refine_ls_shift/su_max          0.090
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1075P)^2^+7.5607P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1899
_refine_ls_wR_factor_ref         0.2022
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1410
_reflns_number_total             1825
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt01666g2.cif
_cod_data_source_block           SCNU-Z3
_cod_depositor_comments          'Adding full bibliography for 7705077.cif.'
_cod_original_cell_volume        7028.3(3)
_cod_database_code               7705077
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              15334
_shelx_fab_checksum              49061