Polyoxometalate based ionic crystal: dual applications in selective colorimetric sensor for hydrated ZnCl2 and antimicrobial activity
Sabarinathan, C.; Karthikeyan, M.; Murugappan, R. M.; Anthony, Savarimuthu Philip; Shankar, Bhaskaran; Parthasarathy, Kannabiran; Arumuganathan, T.; New Journal of Chemistry 45 (2021) 5576–5588; doi:10.1039/D1NJ00138H

data_7060406
_publ_section_title
;
 Polyoxometalate based ionic crystal: dual applications in selective
 colorimetric sensor for hydrated ZnCl2 and antimicrobial activity
;
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              5576
_journal_page_last               5588
_journal_paper_doi               10.1039/D1NJ00138H
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'Mo12 O40 Si, 4(C3 H5 N2)'
_chemical_formula_sum            'C12 H20 Mo12 N8 O40 Si'
_chemical_formula_weight         2095.73
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-09-21 deposited with the CCDC.	2021-02-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.1200(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.5335(11)
_cell_length_b                   16.5838(14)
_cell_length_c                   19.9675(17)
_cell_measurement_reflns_used    9840
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      31.18
_cell_measurement_theta_min      2.19
_cell_volume                     4481.4(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_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_unetI/netI     0.0632
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10232
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         1.596
_exptl_absorpt_coefficient_mu    3.384
_exptl_absorpt_correction_T_max  0.823
_exptl_absorpt_correction_T_min  0.728
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'Greenish Yellow'
_exptl_crystal_density_diffrn    3.106
_exptl_crystal_description       Block
_exptl_crystal_F_000             3944
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_refine_diff_density_max         4.982
_refine_diff_density_min         -1.890
_refine_diff_density_rms         0.539
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     751
_refine_ls_number_reflns         10232
_refine_ls_number_restraints     652
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0975
_refine_ls_R_factor_gt           0.0820
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1344P)^2^+84.8934P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2092
_refine_ls_wR_factor_ref         0.2237
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8509
_reflns_number_total             10232
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj00138h2.cif
_cod_data_source_block           Mo12Si
_cod_depositor_comments          'Adding full bibliography for 7060406.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7060406
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.728
_shelx_estimated_absorpt_t_max   0.823
_shelx_res_checksum              64493
_shelx_hkl_checksum              93509