Coordination-Induced Condensation of [Ta6O19](8-): Synthesis and Structure of [{(C6H6)Ru}2Ta6O19](4-) and [{(C6H6)RuTa6O18}2(μ-O)](10-)
Abramov, P. A.; Sokolov, M. N.; Floquet, S.; Haouas, M.; Taulelle, F.; Cadot, E.; Peresypkina, E. V.; Virovets, A. V.; Vicent, C.; Kompankov, N. B.; Zhdanov, A. A.; Shuvaeva, O. V.; Fedin, V. P.; Inorganic chemistry  (2014) 141203085652001–; doi:10.1021/ic501622t

data_4341841
_publ_section_title
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 Coordination-Induced Condensation of [Ta6O19](8-): Synthesis and
 Structure of [{(C6H6)Ru}2Ta6O19](4-) and [{(C6H6)RuTa6O18}2(\m-O)](10-)
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_journal_name_full               'Inorganic chemistry'
_journal_page_first              141203085652001
_journal_paper_doi               10.1021/ic501622t
_journal_year                    2014
_chemical_formula_sum            'C12 H52 Na4 O39 Ru2 Ta6'
_chemical_formula_weight         2200.34
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.917(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   24.7985(11)
_cell_length_b                   9.9374(5)
_cell_length_c                   9.7075(5)
_cell_measurement_reflns_used    2137
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.9205
_cell_measurement_theta_min      2.9392
_cell_volume                     2276.23(19)
_computing_cell_refinement       'Apex2 V.1.27 (Bruker, 2005)'
_computing_data_collection       'Apex2 V.1.27 (Bruker, 2005)'
_computing_data_reduction        'Apex2 V.1.27 (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL V6.22 (Bruker, 2000-2005)'
_computing_publication_material  'local programs'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 25
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.852
_diffrn_measurement_device_type  'Bruker X8Apex CCD detector'
_diffrn_measurement_method       'combined omega- and phi-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  0.0419
_diffrn_reflns_av_sigmaI/netI    0.0630
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8125
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         31.32
_diffrn_reflns_theta_min         2.94
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    15.146
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.4664
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'based on intensities (SADABS, Bruker, 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.210
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             2012
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.922
_refine_diff_density_min         -1.458
_refine_diff_density_rms         0.316
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         3353
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0384
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0394P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0792
_refine_ls_wR_factor_ref         0.0891
_reflns_number_gt                2532
_reflns_number_total             3353
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic501622t_si_001.cif
_cod_data_source_block           pa256-1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
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_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               4341841