Organo-Ruthenium Supported Heteropolytungstates: Synthesis, Structure, Electrochemistry, and Oxidation Catalysis
Li-Hua Bi; Ghada Al-Kadamany; Elena V. Chubarova; Michael H. Dickman; Lifang Chen; Divakara S. Gopala; Ryan M. Richards; Bineta Keita; Louis Nadjo; Helge Jaensch; Georges Mathys; Ulrich Kortz; Inorganic Chemistry 48 (2009) 10068–10077; doi:10.1021/ic9009306

data_4303439
_publ_contact_author_address
;Jacobs University, School of Engineering and Science, P.O. Box 750 561, 28725 Bremen, Germany
Department of Chemistry and Geochemistry, Colorado School of Mines, 1500 Illinois, Golden, CO 80401
;
_publ_contact_author_email       'u.kortz@jacobs-university.de, '
_publ_contact_author_name        'Ulrich Kortz, Ryan M. Richards'
_publ_section_title
;
Organo-Ruthenium Supported Heteropolytungstates: Synthesis, Structure,
Electrochemistry, and Oxidation Catalysis
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10068
_journal_page_last               10077
_journal_paper_doi               10.1021/ic9009306
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C12 H56 K5 Na5 O92 Ru2 Sb2 W20'
_chemical_formula_weight         6105.6
_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                78.9201(7)
_cell_angle_beta                 74.4442(8)
_cell_angle_gamma                78.9019(8)
_cell_formula_units_Z            1
_cell_length_a                   12.1625(2)
_cell_length_b                   13.1677(2)
_cell_length_c                   16.0141(3)
_cell_measurement_reflns_used    8276
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      32.65
_cell_measurement_theta_min      2.23
_cell_volume                     2397.59(7)
_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 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0642
_diffrn_reflns_av_sigmaI/netI    0.0705
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            45402
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    25.088
_exptl_absorpt_correction_T_max  0.3554
_exptl_absorpt_correction_T_min  0.1633
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    4.229
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2684
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         5.185
_refine_diff_density_min         -2.411
_refine_diff_density_rms         0.470
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         14486
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0438
_refine_ls_shift/su_max          0.028
_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^+0.0200P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1139
_refine_ls_wR_factor_ref         0.1255
_reflns_number_gt                11094
_reflns_number_total             14486
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9009306_si_002_1.cif
_cod_data_source_block           ruc
_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_database_code               4303439