Easy abstraction of a hydride anion from an alkyl C-H bond of a coordinated bis(N-heterocyclic carbene)
Javier A. Cabeza; Marina Damonte; Pablo Garcia-Alvarez; Enrique Perez-Carreno; Chem.Commun. 49 (2013) 2813–; doi:10.1039/c3cc40619a

data_7109030
_publ_section_title
;
 Easy abstraction of a hydride anion from an alkyl C-H bond of a
 coordinated bis(N-heterocyclic carbene)
;
_journal_name_full               Chem.Commun.
_journal_page_first              2813
_journal_paper_doi               10.1039/c3cc40619a
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety         '2(C14 H16 N4 O3 Ru), C6 H6'
_chemical_formula_sum            'C34 H38 N8 O6 Ru2'
_chemical_formula_weight         856.86
_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                 104.761(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.5311(8)
_cell_length_b                   8.6613(3)
_cell_length_c                   20.6671(7)
_cell_measurement_reflns_used    7400
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      74.6872
_cell_measurement_theta_min      3.5122
_cell_volume                     3553.9(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
;
_computing_molecular_graphics    'PLATON (Spek, 2008)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR-97 (Giacovazzo, 1999)'
_diffrn_ambient_temperature      123.0(1)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Xcalibur, Onyx, Nova'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Nova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_sigmaI/netI    0.0403
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12764
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         67.50
_diffrn_reflns_theta_min         3.52
_exptl_absorpt_coefficient_mu    7.349
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53459
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1736
_exptl_crystal_size_max          0.1852
_exptl_crystal_size_mid          0.1090
_exptl_crystal_size_min          0.0463
_refine_diff_density_max         2.222
_refine_diff_density_min         -2.177
_refine_diff_density_rms         0.189
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.193
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         6367
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.193
_refine_ls_R_factor_all          0.0820
_refine_ls_R_factor_gt           0.0750
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+108.1643P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1955
_refine_ls_wR_factor_ref         0.1981
_reflns_number_gt                5576
_reflns_number_total             6367
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c3cc40619a.txt
_cod_data_source_block           md355
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7109030