A new [Co21(H2O)4(OH)12]30+ unit-incorporating polyoxotungstate for sensitive detection of dichlorvos
Shi, Dongying; Cui, Chao-Jie; Sun, Chun-Xiao; Du, Jun-Ping; Liu, Chun-Sen; New Journal of Chemistry 44 (2020) 11336–11341; doi:10.1039/D0NJ01539C

data_7059662
_publ_section_title
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 A new [Co21(H2O)4(OH)12]30+ unit-incorporating polyoxotungstate for
 sensitive detection of dichlorvos
;
_journal_issue                   26
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              11336
_journal_page_last               11341
_journal_paper_doi               10.1039/D0NJ01539C
_journal_volume                  44
_journal_year                    2020
_chemical_formula_sum            'Co25 H128 Na4 O292 Si6 W60'
_chemical_formula_weight         17565.0431
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2019-08-30 deposited with the CCDC.	2020-06-01 downloaded from the CCDC.
;
_cell_angle_alpha                98.678(3)
_cell_angle_beta                 110.845(3)
_cell_angle_gamma                111.285(3)
_cell_formula_units_Z            1
_cell_length_a                   19.9421(6)
_cell_length_b                   23.2514(8)
_cell_length_c                   24.8961(8)
_cell_measurement_reflns_used    11726
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.5270
_cell_measurement_theta_min      3.6630
_cell_volume                     9518.3(7)
_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-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0746
_diffrn_reflns_av_sigmaI/netI    0.1093
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            67770
_diffrn_reflns_theta_full        73.65
_diffrn_reflns_theta_max         73.65
_diffrn_reflns_theta_min         3.38
_exptl_absorpt_coefficient_mu    41.753
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42198
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    3.052
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7637
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         4.946
_refine_diff_density_min         -3.169
_refine_diff_density_rms         0.652
_refine_ls_extinction_coef       0.000047(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   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1687
_refine_ls_number_reflns         37178
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1491
_refine_ls_R_factor_gt           0.0910
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1727P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2525
_refine_ls_wR_factor_ref         0.3022
_reflns_number_gt                21406
_reflns_number_total             37178
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0nj01539c2.cif
_cod_data_source_block           1
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7059662.cif.

 Adding full bibliography for 7059662.cif.
;
_cod_original_cell_volume        9518.3(5)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'H128 Co25 Na4 O292 Si6 W60'
_cod_database_code               7059662