Reactivity of [Ru3(CO)12] with a Phosphine-Functionalized Imidazol-2-ylidene and Its Imidazolium Salt
Cabeza, Javier A.; Damonte, Marina; García-Álvarez, Pablo; Kennedy, Alan R.; Pérez-Carreño, Enrique; Organometallics 30 (2011) 826–; doi:10.1021/om101021s

data_4063906
_publ_section_title
;
 Reactivity of [Ru3(CO)12] with a Phosphine-Functionalized
 Imidazol-2-ylidene and Its Imidazolium Salt
;
_journal_issue                   4
_journal_name_full               Organometallics
_journal_page_first              826
_journal_paper_doi               10.1021/om101021s
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety         'C28 H19 N2 O10 P Ru3'
_chemical_formula_sum            'C28 H19 N2 O10 P Ru3'
_chemical_formula_weight         877.63
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 105.2200(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.56950(10)
_cell_length_b                   15.20040(10)
_cell_length_c                   17.93730(10)
_cell_measurement_reflns_used    8727
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.787
_cell_measurement_theta_min      2.9024
_cell_volume                     3043.83(4)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_molecular_graphics    'PLATON (Spek, 2008)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'DIRDIF-08 (Beurskens et al., 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.2640
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Goniometer Xcalibur, detector: Onyx (Nova)'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Nova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_sigmaI/netI    0.0297
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11147
_diffrn_reflns_theta_full        70.00
_diffrn_reflns_theta_max         73.95
_diffrn_reflns_theta_min         3.87
_exptl_absorpt_coefficient_mu    12.917
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.14511
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.915
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.2737
_exptl_crystal_size_mid          0.2037
_exptl_crystal_size_min          0.0754
_refine_diff_density_max         1.010
_refine_diff_density_min         -0.984
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       0.00073(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         5914
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0374
_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^)+(0.0758P)^2^+2.2154P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1022
_refine_ls_wR_factor_ref         0.1084
_reflns_number_gt                5406
_reflns_number_total             5914
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            om101021s_si_002.cif
_cod_data_source_block           md75_3_(compound_1)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4063906