Synthesis and Characterization of the Platinum-Substituted Keggin Anion α-H2SiPtW11O40(4-)
Klonowski, Peter; Goloboy, James C.; Uribe-Romo, Fernando J; Sun, Furong; Zhu, Lingyang; Gándara, Felipe; Wills, Corinne; Errington, R. John; Yaghi, Omar M.; Klemperer, Walter G.; Inorganic chemistry  (2014) 141119142641005–; doi:10.1021/ic502617k

data_4341712
_publ_section_title
;
 Synthesis and Characterization of the Platinum-Substituted Keggin Anion
 \a-H2SiPtW11O40(4-)
;
_journal_name_full               'Inorganic chemistry'
_journal_page_first              141119142641005
_journal_paper_doi               10.1021/ic502617k
_journal_year                    2014
_chemical_formula_moiety         'C32.50 O40 Si W12'
_chemical_formula_sum            'C32.5 O40 Si W12'
_chemical_formula_weight         3264.62
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           229
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 4 2 3'
_symmetry_space_group_name_H-M   'I m -3 m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.576(4)
_cell_length_b                   17.576(4)
_cell_length_c                   17.576(4)
_cell_measurement_reflns_used    3760
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.93
_cell_measurement_theta_min      3.10
_cell_volume                     5430(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_source         Synchrotron
_diffrn_radiation_wavelength     0.77490
_diffrn_reflns_av_R_equivalents  0.0728
_diffrn_reflns_av_sigmaI/netI    0.0415
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            6052
_diffrn_reflns_theta_full        29.01
_diffrn_reflns_theta_max         29.01
_diffrn_reflns_theta_min         3.10
_exptl_absorpt_coefficient_mu    15.794
_exptl_absorpt_correction_T_max  0.0221
_exptl_absorpt_correction_T_min  0.0025
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.997
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2834
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.719
_refine_diff_density_min         -1.196
_refine_diff_density_rms         0.213
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.176
_refine_ls_matrix_type           full
_refine_ls_number_parameters     38
_refine_ls_number_reflns         576
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.176
_refine_ls_R_factor_all          0.1091
_refine_ls_R_factor_gt           0.1036
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0200P)^2^+455.0143P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2199
_refine_ls_wR_factor_ref         0.2222
_reflns_number_gt                541
_reflns_number_total             576
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic502617k_si_003.cif
_cod_data_source_block           TBA-2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according
to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 
;
_cod_original_sg_symbol_H-M      Im-3m
_cod_original_formula_sum        'C32.50 O40 Si W12'
_cod_database_code               4341712