Trapping of Pyrid-2-ylidenes by [Ru3(CO)12]: Orthometalated Pyrid-2-ylidenes in Triruthenium Clusters
Cabeza, Javier A.; del Río, Ignacio; Pérez-Carreño, Enrique; Sánchez-Vega, M. Gabriela; Vázquez-García, Digna; Organometallics 29 (2010) 4464–; doi:10.1021/om100574j

data_4066695
_publ_section_title
;
 Trapping of Pyrid-2-ylidenes by [Ru3(CO)12]: Orthometalated
 Pyrid-2-ylidenes in Triruthenium Clusters
;
_journal_issue                   20
_journal_name_full               Organometallics
_journal_page_first              4464
_journal_paper_doi               10.1021/om100574j
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety         'C18 O18 Ru6, 2(C7 H10 N)'
_chemical_formula_sum            'C32 H20 N2 O18 Ru6'
_chemical_formula_weight         1326.93
_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                75.00(3)
_cell_angle_beta                 79.79(2)
_cell_angle_gamma                62.456(14)
_cell_formula_units_Z            2
_cell_length_a                   11.7037(13)
_cell_length_b                   12.406(2)
_cell_length_c                   15.407(7)
_cell_measurement_reflns_used    14194
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.3219
_cell_measurement_theta_min      2.9737
_cell_volume                     1911.6(10)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.32 (release 27-01-2009 CrysAlis171 .NET)
(compiled Jan 27 2009,14:17:37)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.32 (release 27-01-2009 CrysAlis171 .NET)
(compiled Jan 27 2009,14:17:37)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.32 (release 27-01-2009 CrysAlis171 .NET)
(compiled Jan 27 2009,14:17:37)
;
_computing_molecular_graphics    'PLATON (Spek, 2008)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'DIRDIF-2008 (Beurskens et al., 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.2640
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.948
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Nova (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_sigmaI/netI    0.0261
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18022
_diffrn_reflns_theta_full        74.06
_diffrn_reflns_theta_max         74.06
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    19.431
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42919
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.5 (release 28-08-2006 CrysAlis171 .NET)
(compiled Aug 28 2006,13:05:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.305
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1268
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.649
_refine_diff_density_min         -1.576
_refine_diff_density_rms         0.262
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         7362
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0342
_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
 [1.00000+-1.00000exp(-20.00(sin\q/\l)^2^)]/
   [\s^2^(Fo^2^)+0.0000+5.8953*P+(0.0709P)^2^+0.0000sin\q/\l]
 where P = 0.33333Fo^2^ + 0.66667Fc^2^
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0926
_refine_ls_wR_factor_ref         0.1120
_reflns_number_gt                6571
_reflns_number_total             7362
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            om100574j_si_002.cif
_cod_data_source_block           g182rosi
_cod_original_cell_volume        1911.5(9)
_cod_database_code               4066695