Understanding and mapping the assembly of a family of trimeric polyoxometalates: transition metal mediated Wells-Dawson (M18)-trimers.
Boyd, Thomas; Mitchell, Scott G.; Miras, Haralampos N.; Long, De-Liang; Cronin, Leroy; Dalton transactions (Cambridge, England : 2003) 39 (2010) 6460–6465; doi:10.1039/c002633f

data_7025668
_publ_section_title
;
 Understanding and mapping the assembly of a family of trimeric
 polyoxometalates: transition metal mediated Wells-Dawson (M18)-trimers.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6460
_journal_page_last               6465
_journal_paper_doi               10.1039/c002633f
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety
'22(Na+), 2(K+), (H6 Fe6 P6 W48 O180 24-), 67(H2 O)'
_chemical_formula_sum            'Fe6 H140 K2 Na22 O247 P6 W48'
_chemical_formula_weight         14022.82
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_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
_cell_angle_alpha                89.8110(10)
_cell_angle_beta                 82.173(2)
_cell_angle_gamma                75.046(2)
_cell_formula_units_Z            2
_cell_length_a                   17.5835(5)
_cell_length_b                   20.6617(3)
_cell_length_c                   36.5786(7)
_cell_measurement_reflns_used    18148
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.4999
_cell_measurement_theta_min      3.0204
_cell_volume                     12712.5(5)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
;
_computing_molecular_graphics    Diamond3.1
_computing_publication_material  Wingx
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean none
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Oxford diffraction Gemini CCD'
_diffrn_measurement_method       '\p & \w 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  0.1112
_diffrn_reflns_av_sigmaI/netI    0.2273
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            136944
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.02
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    22.167
_exptl_absorpt_correction_T_max  0.575
_exptl_absorpt_correction_T_min  0.176
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            'sandy brown'
_exptl_crystal_density_diffrn    3.663
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             12388
_exptl_crystal_size_max          0.1985
_exptl_crystal_size_mid          0.0473
_exptl_crystal_size_min          0.0380
_refine_diff_density_max         4.748
_refine_diff_density_min         -4.184
_refine_diff_density_rms         0.476
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.816
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1872
_refine_ls_number_reflns         46974
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.816
_refine_ls_R_factor_all          0.1702
_refine_ls_R_factor_gt           0.0676
_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^)+(0.0744P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1579
_refine_ls_wR_factor_ref         0.1785
_reflns_number_gt                18040
_reflns_number_total             46974
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c002633f.txt
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

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_sg_symbol_H-M      P-1
_cod_database_code               7025668