Aerobic Oxidation of Formaldehyde Mediated by a Ce-Containing Polyoxometalate under Mild Conditions
Oxana A. Kholdeeva; Maria N. Timofeeva; Gennadii M. Maksimov; Raisa I. Maksimovskaya; Wade A. Neiwert; Craig L. Hill; Inorganic Chemistry 44 (2005) 666–672; doi:10.1021/ic049109o

data_4308496
_publ_contact_author_address
;
Emory University
Department of Chemistry
X-ray Crystallography Laboratory
Atlanta GA 30322-2210
USA
;
_publ_contact_author_email       wneiwer@emory.edu
_publ_contact_author_fax         404-727-6076
_publ_contact_author_name        'Wade A. Neiwert'
_publ_contact_author_phone       404-727-2586
_publ_section_title
;
Aerobic Oxidation of Formaldehyde Mediated by a Ce-Containing
Polyoxometalate under Mild Conditions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              666
_journal_page_last               672
_journal_paper_doi               10.1021/ic049109o
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'Ce2 Cs8 H60 O108 Si2 W22'
_chemical_formula_weight         7232.85
_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                81.408(2)
_cell_angle_beta                 85.618(2)
_cell_angle_gamma                80.726(2)
_cell_formula_units_Z            1
_cell_length_a                   12.9455(15)
_cell_length_b                   13.2257(16)
_cell_length_c                   14.5288(17)
_cell_measurement_reflns_used    8029
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      32.98
_cell_measurement_theta_min      2.19
_cell_volume                     2424.0(5)
_computing_cell_refinement       'Bruker SMART'
_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      173(2)
_diffrn_measured_fraction_theta_full 0.933
_diffrn_measured_fraction_theta_max 0.933
_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  0.0649
_diffrn_reflns_av_sigmaI/netI    0.0866
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            43623
_diffrn_reflns_theta_full        33.15
_diffrn_reflns_theta_max         33.15
_diffrn_reflns_theta_min         1.42
_exptl_absorpt_coefficient_mu    30.009
_exptl_absorpt_correction_T_max  0.3153
_exptl_absorpt_correction_T_min  0.0863
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    4.952
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3132
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         4.482
_refine_diff_density_min         -6.177
_refine_diff_density_rms         0.627
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     590
_refine_ls_number_reflns         17244
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0579
_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^)+(0.0265P)^2^+103.7444P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1228
_refine_ls_wR_factor_ref         0.1299
_reflns_number_gt                13863
_reflns_number_total             17244
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049109osi20040707_023348.cif
_cod_data_source_block           ok2s
_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        'H60 Ce2 Cs8 O108 Si2 W22'
_cod_database_code               4308496