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_7060368
_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 Co3 Mo6 N12 O34 Te, 0.5(H2 O)'
_chemical_formula_sum            'C20 H37 Co3 Mo6 N12 O34.5 Te'
_chemical_formula_weight         1877.64
_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             2021-01-13
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2021-01-13 deposited with the CCDC.	2021-01-18 downloaded from the CCDC.
;
_cell_angle_alpha                84.043(2)
_cell_angle_beta                 86.335(2)
_cell_angle_gamma                82.999(2)
_cell_formula_units_Z            1
_cell_length_a                   7.5943(8)
_cell_length_b                   12.1489(12)
_cell_length_c                   13.6939(14)
_cell_measurement_reflns_used    6733
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.37
_cell_volume                     1245.6(2)
_computing_cell_refinement       'SAINT V8.18C (?, 2016)'
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_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)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.978
_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  0.0176
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8937
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.274
_diffrn_reflns_theta_min         1.497
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_voltage           40.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.115
_exptl_absorpt_correction_T_max  0.8911
_exptl_absorpt_correction_T_min  0.6742
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.503
_exptl_crystal_description       block
_exptl_crystal_F_000             902
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.888
_refine_diff_density_min         -0.883
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       0.0056(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         6041
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0268
_refine_ls_R_factor_gt           0.0237
_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^)+(0.0309P)^2^+1.5734P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0667
_refine_ls_wR_factor_ref         0.0691
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5480
_reflns_number_total             6041
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj05517d2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7060367--7060370.cif.'
_cod_original_formula_sum        'C20 H37 Co3 Mo6 N12 O34.50 Te'
_cod_database_code               7060368
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.811
_shelx_estimated_absorpt_t_min   0.726
_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. Others
 Fixed Sof: O4W(0.25) H4WA(0.25) H4WB(0.25)
3.a Riding coordinates:
 O4W(H4WA,H4WB)
3.b Free rotating group:
 O3W(H3WA,H3WB)
3.c Rotating group:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB)
3.d Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C8(H8A,H8B)
3.e Aromatic/amide H refined with riding coordinates:
 N3(H3), N4(H4), N5(H5), N6(H6), C5(H5A), C6(H6A), C9(H9), C10(H10)
;
_shelx_res_checksum              82848
_shelx_hkl_checksum              58574
_olex2_submission_special_instructions 'No special instructions were received'