Different Reactivities of Pyrid-2-yl- and 6-Picol-2-yl-Functionalized NHC Ligands with [Ru3(CO)12]: C(sp2)−H and Double C(sp3)−H Bond Activation Reactions
Cabeza, Javier A.; Damonte, Marina; García-Álvarez, Pablo; Organometallics 30 (2011) 2371–; doi:10.1021/om200109n

data_4064437
_publ_section_title
;
 Different Reactivities of Pyrid-2-yl- and 6-Picol-2-yl-Functionalized NHC
 Ligands with [Ru3(CO)12]: C(sp2)&#x2212;H and Double C(sp3)&#x2212;H Bond
 Activation Reactions
;
_journal_issue                   8
_journal_name_full               Organometallics
_journal_page_first              2371
_journal_paper_doi               10.1021/om200109n
_journal_volume                  30
_journal_year                    2011
_chemical_formula_sum            'C22.5 H17 N3 O8 Ru3'
_chemical_formula_weight         760.60
_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                88.078(4)
_cell_angle_beta                 82.035(4)
_cell_angle_gamma                86.473(4)
_cell_formula_units_Z            2
_cell_length_a                   8.1791(4)
_cell_length_b                   9.3974(5)
_cell_length_c                   16.4527(8)
_cell_measurement_reflns_used    5408
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.3670
_cell_measurement_theta_min      4.7121
_cell_volume                     1249.62(11)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug  2 2010,13:00:58)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug  2 2010,13:00:58)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug  2 2010,13:00:58)
;
_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      100(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Xcalibur, Onyx, Nova'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0799
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4384
_diffrn_reflns_theta_full        67.00
_diffrn_reflns_theta_max         67.00
_diffrn_reflns_theta_min         4.72
_exptl_absorpt_coefficient_mu    14.962
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.22708
_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            yellow
_exptl_crystal_density_diffrn    2.021
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             738
_exptl_crystal_size_max          0.0522
_exptl_crystal_size_mid          0.0340
_exptl_crystal_size_min          0.0215
_refine_diff_density_max         1.457
_refine_diff_density_min         -2.167
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_refine_ls_number_parameters     334
_refine_ls_number_reflns         4384
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0574
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0961P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1421
_refine_ls_wR_factor_ref         0.1477
_reflns_number_gt                3790
_reflns_number_total             4384
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om200109n_si_002.cif
_cod_data_source_block           md166
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C22.50 H17 N3 O8 Ru3'
_cod_database_code               4064437