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_7109031
_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         'C11 H O11 Ru3, C14 H15 N4 O3 Ru'
_chemical_formula_sum            'C25 H16 N4 O14 Ru4'
_chemical_formula_weight         1000.70
_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                 92.473(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.3007(5)
_cell_length_b                   15.6862(5)
_cell_length_c                   15.2570(5)
_cell_measurement_reflns_used    2375
_cell_measurement_temperature    123(2)
_cell_volume                     3180.22(19)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_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(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0937
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4889
_diffrn_reflns_theta_full        62.51
_diffrn_reflns_theta_max         62.51
_diffrn_reflns_theta_min         4.04
_exptl_absorpt_coefficient_mu    15.748
_exptl_absorpt_correction_T_max  0.0259
_exptl_absorpt_correction_T_min  0.0127
_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            orange
_exptl_crystal_density_diffrn    2.090
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1928
_exptl_crystal_size_max          0.0634
_exptl_crystal_size_mid          0.0530
_exptl_crystal_size_min          0.0284
_refine_diff_density_max         1.388
_refine_diff_density_min         -1.297
_refine_diff_density_rms         0.230
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.202
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         4889
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.199
_refine_ls_R_factor_all          0.1233
_refine_ls_R_factor_gt           0.0777
_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^)+(0.1012P)^2^+7.0087P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2013
_refine_ls_wR_factor_ref         0.2354
_reflns_number_gt                3341
_reflns_number_total             4889
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c3cc40619a.txt
_cod_data_source_block           xn11180-md366
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7109031