Two new 6-nitrobenzimidazole ligand-modified polymolybdate-based metal–organic complexes with excellent capacitive and electrocatalytic performances
Liang, Ju-Ju; Zhang, Yu-Chen; Chang, Zhi-Han; Chen, Yong-Zhen; Chen, Ke-Ke; Lu, Jun-Jun; Wang, Xiu-Li; New Journal of Chemistry 48 (2024) 1248–1253; doi:10.1039/D3NJ04841A

data_7062904
_publ_section_title
;
 Two new 6-nitrobenzimidazole ligand-modified polymolybdate-based
 metal--organic complexes with excellent capacitive and electrocatalytic
 performances
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1248
_journal_page_last               1253
_journal_paper_doi               10.1039/D3NJ04841A
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety
'C28 H28 Cu2 Mo6 N12 O36 Te, 4(H2 O), 2(C7 H6 N3 O2)'
_chemical_formula_sum            'C42 H48 Cu2 Mo6 N18 O44 Te'
_chemical_formula_weight         2339.30
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2021-07-08
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2023-10-19 deposited with the CCDC.	2023-12-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.509(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.2067(15)
_cell_length_b                   10.6738(10)
_cell_length_c                   18.1356(16)
_cell_measurement_reflns_used    2321
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      25.127
_cell_measurement_theta_min      1.628
_cell_volume                     3329.6(5)
_computing_cell_refinement       'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  'OLEX2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2015b)'
_computing_structure_solution    'XT (Sheldrick, 2015a)'
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'charge-coupled device (CCD) area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker APEX II'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II Quazar'
_diffrn_measurement_method       '0.5\% \w and 0.5\% \f scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_detector       'Bruker APEX II'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_av_unetI/netI     0.0605
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18592
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.047
_diffrn_reflns_theta_max         25.047
_diffrn_reflns_theta_min         2.214
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           40.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.271
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Krause et al., 2015) was used for absorption correction.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.333
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2280
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.116
_refine_diff_density_min         -0.574
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         5891
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0376
_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^)+(0.0327P)^2^+5.0995P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0787
_refine_ls_wR_factor_ref         0.0881
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4360
_reflns_number_total             5891
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj04841a2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7062904--7062905.cif.'
_cod_database_code               7062904
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.659
_shelx_estimated_absorpt_t_min   0.612
_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,H) groups
2. Restrained distances
 H13B-H18B
 2.5 with sigma of 0.02
 H13B-H18A
 2.1 with sigma of 0.01
 Cu1-H1WA \\sim Cu1-H1WB
 with sigma of 0.02
 Cu1-H2WA \\sim Cu1-H2WB
 with sigma of 0.02
3. Rigid bond restraints
 O21, N18
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
O21: within 2A with sigma of 0.001 and sigma for terminal atoms of 3.5 within 2A
5.a Free rotating group:
 O13(H13A,H13B), O1W(H1WA,H1WB), O2W(H2WA,H2WB), O18(H18A,H18B)
5.b Aromatic/amide H refined with riding coordinates:
 N3(H3), N4(H4), N5(H5), C1(H1), C3(H3A), N7(H7A), C7(H7), C8(H8), C10(H10),
 C12(H12), C15(H15), C17(H17), C19(H19), C21(H21), C23(H23), C24(H24)
;
_shelx_res_checksum              76873
_olex2_submission_special_instructions 'No special instructions were received'