Different Anderson-type polyoxometalate-based metal‒organic complexes exhibiting ‒OH group-directed structures and electrochemical sensing performance
Zhang, Jing-Yuan; Chang, Zhi-Han; Wang, Xiu-Li; Wang, Xiang; Lin, Hong-Yan; New Journal of Chemistry 45 (2021) 3328–3334; doi:10.1039/D0NJ05517D

data_7060370
_publ_section_title
;
 Different Anderson-type polyoxometalate-based metal--organic complexes
 exhibiting --OH group-directed structures and electrochemical sensing
 performance
;
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              3328
_journal_page_last               3334
_journal_paper_doi               10.1039/D0NJ05517D
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C20 H36 Mo6 N12 Ni3 O34 Te'
_chemical_formula_sum            'C20 H36 Mo6 N12 Ni3 O34 Te'
_chemical_formula_weight         1867.98
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2020-07-22
_audit_creation_method
;
Olex2 1.3-alpha
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_audit_update_record
;
2020-08-07 deposited with the CCDC.	2021-01-18 downloaded from the CCDC.
;
_cell_angle_alpha                84.2250(10)
_cell_angle_beta                 86.487(2)
_cell_angle_gamma                83.139(2)
_cell_formula_units_Z            1
_cell_length_a                   7.5676(7)
_cell_length_b                   12.1161(11)
_cell_length_c                   13.6402(12)
_cell_measurement_reflns_used    4237
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.37
_cell_volume                     1233.87(19)
_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 0.994
_diffrn_measured_fraction_theta_max 0.987
_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  0.0161
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9012
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.310
_diffrn_reflns_theta_min         1.700
_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    3.279
_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    2.514
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             900
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.564
_refine_diff_density_min         -1.051
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.822
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         6055
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.822
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0310
_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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0986
_refine_ls_wR_factor_ref         0.1097
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5072
_reflns_number_total             6055
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj05517d2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7060367--7060370.cif.'
_cod_database_code               7060370
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 Ni2-H2WA \\sim Ni2-H2WB
 with sigma of 0.02
3.a Free rotating group:
 O2W(H2WA,H2WB)
3.b Rotating group:
 O3W(H3WA,H3WB), O1W(H1WA,H1WB)
3.c Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C8(H8A,H8B)
3.d Aromatic/amide H refined with riding coordinates:
 N4(H4), N3(H3), N5(H5), N6(H6), C4(H4A), C5(H5A), C9(H9), C10(H10)
;
_shelx_res_checksum              57683
_shelx_hkl_checksum              82326
_olex2_submission_special_instructions 'No special instructions were received'