Bis[tetraruthenium(IV)]-Containing Polyoxometalates: [{RuIV4O6(H2O)9}2Sb2W20O68(OH)2]4- and [{RuIV4O6(H2O)9}2{Fe(H2O)2}2{β-TeW9O33}2H]-
Irina V. Kalinina; Natalya V. Izarova; Ulrich Kortz; Inorganic Chemistry 51 (2012) 7442–7444; doi:10.1021/ic300849b

data_4329725
_publ_contact_author_address
;Jacobs University
School of Engineering and Science
P.O. Box 750 561
28725 Bremen
Germany
;
_publ_contact_author_email       u.kortz@jacobs-university.de
_publ_contact_author_fax         '+49-421-200 3229'
_publ_contact_author_name        'Ulrich Kortz'
_publ_contact_author_phone       '+49-421-200 3235'
_publ_section_title
;
 Bis[tetraruthenium(IV)]-Containing Polyoxometalates:
 [{RuIV4O6(H2O)9}2Sb2W20O68(OH)2]4- and
 [{RuIV4O6(H2O)9}2{Fe(H2O)2}2{\b-TeW9O33}2H]-
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7442
_journal_page_last               7444
_journal_paper_doi               10.1021/ic300849b
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'Fe2 H121 N O136 Ru8 Te2 W18'
_chemical_formula_weight         6796.74
_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_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.136(9)
_cell_angle_beta                 100.385(9)
_cell_angle_gamma                97.790(8)
_cell_formula_units_Z            1
_cell_length_a                   12.7905(18)
_cell_length_b                   14.7398(18)
_cell_length_c                   15.741(2)
_cell_measurement_reflns_used    5095
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.40
_cell_measurement_theta_min      3.01
_cell_volume                     2830.3(7)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.1209
_diffrn_reflns_av_sigmaI/netI    0.0767
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            94300
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         3.22
_exptl_absorpt_coefficient_mu    20.131
_exptl_absorpt_correction_T_max  0.4326
_exptl_absorpt_correction_T_min  0.1890
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    3.988
_exptl_crystal_description       block
_exptl_crystal_F_000             3056
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.826
_refine_diff_density_min         -2.664
_refine_diff_density_rms         0.418
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_matrix_type           full
_refine_ls_number_parameters     666
_refine_ls_number_reflns         11117
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0815
_refine_ls_R_factor_gt           0.0495
_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^)+(0.0550P)^2^+32.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1159
_refine_ls_wR_factor_ref         0.1310
_reflns_number_gt                7852
_reflns_number_total             11117
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300849b_si_002_1.cif
_cod_data_source_block           Ru8Fe2Te2W18
_cod_original_cell_volume        2830.2(7)
_cod_original_formula_sum        'H121 Fe2 N O136 Ru8 Te2 W18'
_cod_database_code               4329725