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_7025669
_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
'28(Na+), 2(K+), (Ni6 P6 W48 O180 30-), 91(H2O)'
_chemical_formula_sum            'H182 K2 Na28 Ni6 O271 P6 W48'
_chemical_formula_weight         14604.26
_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                79.6680(10)
_cell_angle_beta                 87.7220(10)
_cell_angle_gamma                83.4630(10)
_cell_formula_units_Z            2
_cell_length_a                   17.1003(3)
_cell_length_b                   25.5173(4)
_cell_length_c                   28.8698(5)
_cell_measurement_reflns_used    35191
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      67.3999
_cell_measurement_theta_min      3.0059
_cell_volume                     12310.2(4)
_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 0.978
_diffrn_measured_fraction_theta_max 0.978
_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           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0612
_diffrn_reflns_av_sigmaI/netI    0.0606
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            105266
_diffrn_reflns_theta_full        67.55
_diffrn_reflns_theta_max         67.55
_diffrn_reflns_theta_min         3.01
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    43.013
_exptl_absorpt_correction_T_max  0.168
_exptl_absorpt_correction_T_min  0.014
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    3.940
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             13012
_exptl_crystal_size_max          0.2078
_exptl_crystal_size_mid          0.1162
_exptl_crystal_size_min          0.0803
_refine_diff_density_max         5.071
_refine_diff_density_min         -2.146
_refine_diff_density_rms         0.450
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2751
_refine_ls_number_reflns         43489
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.0939
_refine_ls_R_factor_gt           0.0645
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1298P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1778
_refine_ls_wR_factor_ref         0.1983
_reflns_number_gt                29020
_reflns_number_total             43489
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c002633f.txt
_cod_data_source_block           4
_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               7025669