Assembly and core transformation properties of two tetrahedral clusters: [Fe(III)13P8W60O227(OH)15(H2O)2](30-) and [Fe(III)13P8W60O224(OH)12(PO4)4](33-).
Molina, Pedro I.; Miras, Haralampos N.; Long, De-Liang; Cronin, Leroy; Dalton transactions (Cambridge, England : 2003) 43 (2014) 5190–5199; doi:10.1039/c3dt53382d

data_7029383
_publ_section_title
;
 Assembly and core transformation properties of two tetrahedral clusters:
 [Fe(III)13P8W60O227(OH)15(H2O)2](30-) and
 [Fe(III)13P8W60O224(OH)12(PO4)4](33-).
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5190
_journal_page_last               5199
_journal_paper_doi               10.1039/c3dt53382d
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'Fe13 H146 Na33 O319 P12 W60'
_chemical_formula_weight         18138.53
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                70.5521(12)
_cell_angle_beta                 86.2853(9)
_cell_angle_gamma                69.6989(12)
_cell_formula_units_Z            2
_cell_length_a                   24.8202(3)
_cell_length_b                   27.1921(4)
_cell_length_c                   31.4135(4)
_cell_measurement_reflns_used    46348
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      2.82
_cell_volume                     18719.0(5)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4383
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_method       '\w & \p scans'
_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  0.0927
_diffrn_reflns_av_sigmaI/netI    0.0920
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            292534
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.83
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    19.024
_exptl_absorpt_correction_T_max  0.2086
_exptl_absorpt_correction_T_min  0.0794
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    3.218
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             16038
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.45
_refine_diff_density_min         -1.90
_refine_diff_density_rms         0.36
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3933
_refine_ls_number_reflns         73428
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1127
_refine_ls_R_factor_gt           0.0583
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0590P)^2^+354.4517P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1303
_refine_ls_wR_factor_ref         0.1608
_reflns_number_gt                45339
_reflns_number_total             73428
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt53382d3.cif
_cod_data_source_block           pms1469b
_cod_original_cell_volume        18719.0(4)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'H146 Fe13 Na33 O319 P12 W60'
_cod_database_code               7029383