Discovery of two Na<sup>+</sup>-centered Silverton-type polyoxometalates {NaM<sub>12</sub>O<sub>42</sub>} (M = Mo, W).
Wan, Rong; Liu, Zhen; Ma, Xinyi; Li, Huafeng; Ma, Pengtao; Zhang, Chao; Niu, Jingyang; Wang, Jingping; Chemical communications (Cambridge, England) 57 (2021) 2172–2175; doi:10.1039/d0cc07590f

data_7127890
_publ_section_title
;
 Discovery of two Na<sup>+</sup>-centered Silverton-type polyoxometalates
 {NaM<sub>12</sub>O<sub>42</sub>} (M = Mo, W).
;
_journal_issue                   17
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2172
_journal_page_last               2175
_journal_paper_doi               10.1039/d0cc07590f
_journal_volume                  57
_journal_year                    2021
_chemical_formula_sum            'C6 H7.5 Ag2 B11 Br6 I5 N2.5'
_chemical_formula_weight         1563.26
_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_block_doi                 10.5517/cc6pg0b
_audit_creation_method           SHELXL-97
_audit_update_record
;
2002-12-07 deposited with the CCDC.	2021-01-18 downloaded from the CCDC.
;
_cell_angle_alpha                87.527(17)
_cell_angle_beta                 79.020(14)
_cell_angle_gamma                74.460(9)
_cell_formula_units_Z            2
_cell_length_a                   10.689(3)
_cell_length_b                   11.002(3)
_cell_length_c                   13.971(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1553.9(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.688
_diffrn_measured_fraction_theta_max 0.688
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3769
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    13.948
_exptl_absorpt_correction_T_max  1.227
_exptl_absorpt_correction_T_min  0.759
_exptl_absorpt_correction_type   ABSCOR
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    3.341
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1370
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.546
_refine_diff_density_min         -1.307
_refine_diff_density_rms         0.227
_refine_ls_extinction_coef       0.00184(9)
_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   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         3769
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0940
_refine_ls_R_factor_gt           0.0693
_refine_ls_shift/su_max          0.084
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0783P)^2^+10.5146P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1717
_refine_ls_wR_factor_ref         0.1883
_reflns_number_gt                2995
_reflns_number_total             3769
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0cc07590f2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7127890--7127891.cif.'
_cod_original_cell_volume        1553.9(6)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C6 H7.50 Ag2 B11 Br6 I5 N2.50'
_cod_database_code               7127890