Electron Exchange between α-Keggin Tungstoaluminates and a Well-Defined Cluster-Anion Probe for Studies in Electron Transfer
Yurii V. Geletii; Craig L. Hill; Alan J. Bailey; Kenneth I. Hardcastle; Rajai H. Atalla; Ira A. Weinstock; Inorganic Chemistry 44 (2005) 8955–8966; doi:10.1021/ic050860m

data_4310055
_publ_section_title
;
Electron Exchange between \a-Keggin Tungstoaluminates and a Well-Defined
Cluster-Anion Probe for Studies in Electron Transfer
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8955
_journal_page_last               8966
_journal_paper_doi               10.1021/ic050860m
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'Al Cs6 H0 Na O54.5 W12'
_chemical_formula_weight         3925.63
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.253(3)
_cell_angle_beta                 90.380(3)
_cell_angle_gamma                110.296(3)
_cell_formula_units_Z            2
_cell_length_a                   12.1412(12)
_cell_length_b                   13.1910(17)
_cell_length_c                   18.5921(19)
_cell_measurement_reflns_used    9999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.219
_cell_measurement_theta_min      2.198
_cell_volume                     2783.4(5)
_computing_cell_refinement       'Bruker SMART/SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.896
_diffrn_measured_fraction_theta_max 0.896
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0719
_diffrn_reflns_av_sigmaI/netI    0.1223
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            32992
_diffrn_reflns_theta_full        32.60
_diffrn_reflns_theta_max         32.60
_diffrn_reflns_theta_min         1.65
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    28.684
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.272174
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    4.684
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3356
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         6.447
_refine_diff_density_min         -8.486
_refine_diff_density_rms         0.769
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     657
_refine_ls_number_reflns         18176
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0992
_refine_ls_R_factor_gt           0.0612
_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^)+(0.0600P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1395
_refine_ls_wR_factor_ref         0.1553
_reflns_number_gt                11091
_reflns_number_total             18176
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050860msi20050527_051654.cif
_cod_data_source_block           p1bars
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_formula_sum        'H0 Al Cs6 Na O54.50 W12'
_cod_database_code               4310055