PVIM-Co5POM/MNC Composite as Flexible Electrode for Ultrasensitive and Highly Selective non-Enzymatic Electrochemical Detection of Cholesterol
Thakur, Neha; Kumar, Mukesh; D. Adhikary, Subhasis; Mandal, Debaprasad; Nagaiah, Tharamani Chikka; Chemical Communications  (2019) –; doi:10.1039/C9CC01534E

data_7123177
_publ_section_title
;
 PVIM-Co5POM/MNC Composite as Flexible Electrode for Ultrasensitive and
 Highly Selective non-Enzymatic Electrochemical Detection of Cholesterol
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC01534E
_journal_year                    2019
_chemical_formula_moiety         'Co4.88 Na18 O108 W19.12'
_chemical_formula_sum            'Co4.88 Na18 O108 W19.12'
_chemical_formula_weight         5943.74
_chemical_name_common            Co5POM
_chemical_name_systematic
;
 Na10[WCo3(H2O)2(CoW9O34)2]
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_block_doi                 10.5517/ccdc.csd.cc1p9m2p
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2017-06-25 deposited with the CCDC.    2019-03-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.628(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.1010(17)
_cell_length_b                   17.775(2)
_cell_length_c                   21.174(3)
_cell_measurement_reflns_used    367
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.83
_cell_measurement_theta_min      2.34
_cell_volume                     4920.9(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    Ortep3
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SIR-97 (Altomare, 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker AXS CMOS-type PHOTON 100 detector'
_diffrn_measurement_method       omega-scans
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0554
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            128007
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.634
_diffrn_reflns_theta_min         2.204
_diffrn_source                   'INCOATEC MicroFocus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    23.241
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4179
_exptl_absorpt_correction_type   empirical,
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    4.011
_exptl_crystal_description       'cylindrical rhombic'
_exptl_crystal_F_000             5217
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: water'
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.110
_refine_diff_density_max         2.019
_refine_diff_density_min         -1.581
_refine_diff_density_rms         0.308
_refine_ls_extinction_coef       0.000043(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     678
_refine_ls_number_reflns         12288
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.152
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0384
_refine_ls_shift/su_max          0.194
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0098P)^2^+136.7162P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0743
_refine_ls_wR_factor_ref         0.0780
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10609
_reflns_number_total             12288
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc01534e2.cif
_cod_data_source_block           Co5POM
_cod_depositor_comments
;

2024-03-12
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'Co2.44 Na9 O54 W9.56'
_cod_original_formula_weight         2971.87
_cod_original_formula_moiety         'Co2.44 Na9 O54 W9.56'
_cod_original_formula_units_Z            4
_cod_database_code               7123177
_shelx_estimated_absorpt_t_min   0.085
_shelx_estimated_absorpt_t_max   0.184
_shelxl_version_number           2013-4
_shelx_res_checksum              43861