Trilacunary Heteropolytungstates Functionalized by Organometallic Ruthenium(II), [(RuC6H6)2XW9O34]6- (X = Si, Ge)
Li-Hua Bi; Ulrich Kortz; Michael H. Dickman; Bineta Keita; Louis Nadjo; Inorganic Chemistry 44 (2005) 7485–7493; doi:10.1021/ic0508627

data_4309759
_publ_contact_author_address
; 
International University Bremen
School of Engineering and Science
P.O. Box 750 561
28725 Bremen
Germany
;
_publ_contact_author_email
;
u.kortz@iu-bremen.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
;
Trilacunary Heteropolytungstates Functionalized by Organometallic
Ruthenium(II), [(RuC6H6)2XW9O34]6- (X = Si, Ge)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7485
_journal_page_last               7493
_journal_paper_doi               10.1021/ic0508627
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C12 H51 Cs2 Ge Na4 O53.5 Ru2 W9'
_chemical_formula_weight         3338.9
_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                95.982(5)
_cell_angle_beta                 95.414(6)
_cell_angle_gamma                98.142(5)
_cell_formula_units_Z            2
_cell_length_a                   11.930(4)
_cell_length_b                   13.353(4)
_cell_length_c                   19.586(6)
_cell_measurement_reflns_used    852
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      21.03
_cell_measurement_theta_min      2.39
_cell_volume                     3052.9(17)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      153(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  0.0710
_diffrn_reflns_av_sigmaI/netI    0.2913
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            20425
_diffrn_reflns_theta_full        28.06
_diffrn_reflns_theta_max         28.06
_diffrn_reflns_theta_min         1.77
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    18.855
_exptl_absorpt_correction_T_max  0.2624
_exptl_absorpt_correction_T_min  0.1598
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.504
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2838
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_refine_diff_density_max         3.280
_refine_diff_density_min         -2.652
_refine_diff_density_rms         0.459
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         13279
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.1375
_refine_ls_R_factor_gt           0.0612
_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
 [0.00000+1.00000exp(4.10(sin\q/\l)^2^)]/
   [\s^2^(Fo^2^)+0.0000+0.0001*P+(0.0001P)^2^+0.0000sin\q/\l]
 where P = 0.33333Fo^2^ + 0.66667Fc^2^
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1117
_refine_ls_wR_factor_ref         0.1466
_reflns_number_gt                5220
_reflns_number_total             13279
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0508627si20050727_052545_1.cif
_cod_data_source_block           lbh
_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_cell_volume        3052.9(16)
_cod_original_formula_sum        'C12 Cs2 Ge H51 Na4 O53.5 Ru2 W9'
_cod_database_code               4309759