A tetrameric polyoxometalate with two orderly and dense double-layered {Ni<sub>12</sub>W<sub>8/3</sub>} cluster centers.
Lian, Chen; Yang, Guo-Yu; Chemical communications (Cambridge, England) 61 (2025) 14402–14405; doi:10.1039/d5cc04198h

data_1575460
_publ_section_title
;
 A tetrameric polyoxometalate with two orderly and dense double-layered
 {Ni<sub>12</sub>W<sub>8/3</sub>} cluster centers.
;
_journal_issue                   75
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              14402
_journal_page_last               14405
_journal_paper_doi               10.1039/d5cc04198h
_journal_volume                  61
_journal_year                    2025
_chemical_formula_sum            'C16 H136 B6 Ge4 N8 Na2 Ni24 O206 W41.34'
_chemical_formula_weight         13147.93
_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   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2023-08-19 deposited with the CCDC.	2025-08-15 downloaded from the CCDC.
;
_cell_angle_alpha                112.296(4)
_cell_angle_beta                 93.446(3)
_cell_angle_gamma                105.010(3)
_cell_formula_units_Z            1
_cell_length_a                   14.6148(5)
_cell_length_b                   18.4469(9)
_cell_length_c                   24.2042(10)
_cell_measurement_reflns_used    9175
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      3.37
_cell_volume                     5739.2(5)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  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 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  SCXMini
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0707
_diffrn_reflns_av_sigmaI/netI    0.1074
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            49269
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.37
_exptl_absorpt_coefficient_mu    23.155
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.34997
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    3.804
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             5847
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         3.177
_refine_diff_density_min         -3.577
_refine_diff_density_rms         0.700
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1355
_refine_ls_number_reflns         20110
_refine_ls_number_restraints     315
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1070
_refine_ls_R_factor_gt           0.0604
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1195P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1639
_refine_ls_wR_factor_ref         0.2248
_reflns_number_gt                13337
_reflns_number_total             20110
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d5cc04198h2.cif
_cod_data_source_block           q
_cod_depositor_comments          'Adding full bibliography for 1575460.cif.'
_cod_original_cell_volume        5739.2(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1575460