Reactivity of Protons, Tertiary Stannanes, and Alkynes with a Triruthenium Dihydrido Cluster Containing a Face-Capping NHC Ligand
Cabeza, Javier A.; del Río, Ignacio; Fernández-Colinas, José M.; Sánchez-Vega, M. Gabriela; Organometallics 28 (2009) 1243–; doi:10.1021/om8011129

data_4068811
_publ_section_title
;
 Reactivity of Protons, Tertiary Stannanes, and Alkynes with a
 Triruthenium Dihydrido Cluster Containing a Face-Capping NHC Ligand
;
_journal_issue                   4
_journal_name_full               Organometallics
_journal_page_first              1243
_journal_paper_doi               10.1021/om8011129
_journal_volume                  28
_journal_year                    2009
_chemical_compound_source
;
Synthesis. 
;
_chemical_formula_moiety         'C50 H40 N2 O9 Ru3 Sn2'
_chemical_formula_sum            'C50 H40 N2 O9 Ru3 Sn2'
_chemical_formula_weight         1353.51
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 110.2160(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.9871(5)
_cell_length_b                   9.5179(3)
_cell_length_c                   28.4447(7)
_cell_measurement_reflns_used    8014
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.0
_cell_measurement_theta_min      2.0
_cell_volume                     5077.8(2)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'EUCLID (Spek, 1982)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF-96 (Beurskens et al., 1996)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1565
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            56516
_diffrn_reflns_theta_full        69.23
_diffrn_reflns_theta_max         69.13
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    15.227
_exptl_absorpt_correction_T_max  0.735
_exptl_absorpt_correction_T_min  0.450
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
Parkin S,Moezzi B & Hope H, (1995) J. Appl. Cryst. 28, 53-56
Cubic fit to sin(theta)/lambda - 24 parameters
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.770
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2632
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.208
_refine_diff_density_min         -1.130
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     603
_refine_ls_number_reflns         8656
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.1317
_refine_ls_R_factor_gt           0.0546
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; calc
 [0.00000+1.00000exp(1.10(sin\q/\l)^2^)]/
   [\s^2^(Fo^2^)+0.0000+0.0000*P+(0.0554P)^2^+0.0000sin\q/\l]
 where P = 0.33333Fo^2^ + 0.66667Fc^2^
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1166
_refine_ls_wR_factor_ref         0.1587
_reflns_number_gt                4518
_reflns_number_total             9416
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om8011129_si_001.cif
_cod_data_source_block           g76f5_(compound_3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4068811