Controlling the minimal self assembly of "complex" polyoxometalate clusters.
Winter, Ross S.; Cameron, Jamie M.; Cronin, Leroy; Journal of the American Chemical Society 136 (2014) 12753–12761; doi:10.1021/ja5067916

data_4122501
_publ_section_title
;
 Controlling the minimal self assembly of &quot;complex&quot;
 polyoxometalate clusters.
;
_journal_issue                   36
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12753
_journal_page_last               12761
_journal_paper_doi               10.1021/ja5067916
_journal_volume                  136
_journal_year                    2014
_chemical_formula_sum            'Fe3 H61 K10 O98 Si2 W18'
_chemical_formula_weight         5553.52
_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                76.707(2)
_cell_angle_beta                 84.117(2)
_cell_angle_gamma                74.896(2)
_cell_formula_units_Z            2
_cell_length_a                   12.5311(7)
_cell_length_b                   18.5287(11)
_cell_length_c                   20.3263(13)
_cell_measurement_reflns_used    9444
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.4
_cell_measurement_theta_min      2.33
_cell_volume                     4429.8(5)
_computing_cell_refinement       Apex2
_computing_data_collection       Apex2
_computing_data_reduction        Apex2
_computing_molecular_graphics    Diamond3
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker ApexII Quasar'
_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  0.028
_diffrn_reflns_av_sigmaI/netI    0.025
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            65509
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.38
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    24.363
_exptl_absorpt_correction_T_max  0.4424
_exptl_absorpt_correction_T_min  0.1943
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    4.164
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4946
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.39
_refine_diff_density_min         -1.47
_refine_diff_density_rms         0.20
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1194
_refine_ls_number_reflns         17360
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.024
_refine_ls_R_factor_gt           0.021
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0129P)^2^+41.7251P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.049
_refine_ls_wR_factor_ref         0.050
_reflns_number_gt                16138
_reflns_number_total             17360
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5067916_si_003.cif
_cod_data_source_block           rw963b
_cod_depositor_comments
'Adding full bibliography for 4122497--4122503.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4122501