A new organo-ruthenium substituted tungstotellurate: synthesis, structural characterization and catalytic properties
Zheng, Da-Ming; Wang, Rui-Qiang; Du, Yu; Hou, Guang-Feng; Wu, Li-Xin; Bi, Li-Hua; New J. Chem. 40 (2016) 8829–; doi:10.1039/C6NJ01914E

data_1543977
_publ_section_title
;
 A new organo-ruthenium substituted tungstotellurate: synthesis,
 structural characterization and catalytic properties
;
_journal_issue                   10
_journal_name_full               'New J. Chem.'
_journal_page_first              8829
_journal_paper_doi               10.1039/C6NJ01914E
_journal_volume                  40
_journal_year                    2016
_chemical_formula_moiety
'C12 H46 Na6 O89 Ru2 Te2 W20, 2(C4 H12 N), 8(H2 O)'
_chemical_formula_sum            'C20 H86 N2 Na6 O95 Ru2 Te2 W20'
_chemical_formula_weight         6147.19
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-03-30 deposited with the CCDC.
2016-08-26 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 110.830(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   32.117(2)
_cell_length_b                   13.8184(4)
_cell_length_c                   26.7619(12)
_cell_measurement_reflns_used    8077
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2163
_cell_measurement_theta_min      3.0526
_cell_volume                     11100.8(10)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku Corporation, 1998)'
_computing_data_reduction
'CrystalStructure (Rigaku/MSC and Rigaku Corporation, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       '\w scan'
_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  0.1093
_diffrn_reflns_av_sigmaI/netI    0.1183
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            31797
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.06
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    21.537
_exptl_absorpt_correction_T_max  0.1537
_exptl_absorpt_correction_T_min  0.1341
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.678
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             10872
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         3.133
_refine_diff_density_min         -3.050
_refine_diff_density_rms         0.501
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     612
_refine_ls_number_reflns         9750
_refine_ls_number_restraints     464
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0866
_refine_ls_R_factor_gt           0.0624
_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^)+(0.0503P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1294
_refine_ls_wR_factor_ref         0.1450
_reflns_number_gt                7123
_reflns_number_total             9750
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6nj01914e2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 1543977.cif.'
_cod_original_cell_volume        11100.8(9)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1543977