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_7029384
_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 H131 Na30 O300 P8 W60'
_chemical_formula_weight         17626.55
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   29.7437(10)
_cell_length_b                   29.7437(10)
_cell_length_c                   76.260(4)
_cell_measurement_reflns_used    9378
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      2.35
_cell_volume                     58428(4)
_computing_cell_refinement       Apex2
_computing_data_collection       Apex2
_computing_data_reduction        Apex2
_computing_molecular_graphics    Diamond3
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Apex II Quasar CCD'
_diffrn_measurement_method       '\w & \p scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0563
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       84
_diffrn_reflns_limit_l_min       -94
_diffrn_reflns_number            257860
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         0.954
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    18.258
_exptl_absorpt_correction_T_max  0.610
_exptl_absorpt_correction_T_min  0.239
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'light orange'
_exptl_crystal_density_diffrn    3.006
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             46554
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.030
_refine_diff_density_max         2.77
_refine_diff_density_min         -1.84
_refine_diff_density_rms         0.35
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.224
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1244
_refine_ls_number_reflns         25553
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.224
_refine_ls_R_factor_all          0.0784
_refine_ls_R_factor_gt           0.0503
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0562P)^2^+5805.7095P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1277
_refine_ls_wR_factor_ref         0.1602
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19327
_reflns_number_total             25553
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c3dt53382d2.cif
_cod_data_source_block           PM1358B
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        58427(5)
_cod_original_formula_sum        'H131 Fe13 Na30 O300 P8 W60'
_cod_database_code               7029384
_shelx_estimated_absorpt_t_min   0.239
_shelx_estimated_absorpt_t_max   0.610