Application of β-Diketiminato Arene-Substituted Ru(II) Complexes in Highly Efficient H2Dehydrocoupling of Amine Boranes
Schreiber, Dominique F.; O’Connor, Crystal; Grave, Christian; Ortin, Yannick; Müller-Bunz, Helge; Phillips, Andrew D.; ACS Catalysis 2 (2012) 2505–; doi:10.1021/cs300499d

data_4507141
_publ_section_title
;
 Application of \b-Diketiminato Arene-Substituted Ru(II) Complexes in
 Highly Efficient H2Dehydrocoupling of Amine Boranes
;
_journal_issue                   12
_journal_name_full               'ACS Catalysis'
_journal_page_first              2505
_journal_paper_doi               10.1021/cs300499d
_journal_volume                  2
_journal_year                    2012
_chemical_formula_moiety         'C28 H34 N2 Ru'
_chemical_formula_sum            'C28 H34 N2 Ru'
_chemical_formula_weight         499.64
_chemical_name_common            C6H6Ru(Me)2,6-MeNacnac
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 94.917(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.7447(2)
_cell_length_b                   12.5622(4)
_cell_length_c                   12.1814(4)
_cell_measurement_reflns_used    9343
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      27.4040
_cell_measurement_theta_min      2.9984
_cell_volume                     1180.77(6)
_computing_cell_refinement
;
CrysAlis RED 1.171 (Oxford Diffraction Ltd., 2008)
;
_computing_data_collection
;
CrysAlis CCD 1.171 (Oxford Diffraction Ltd., 2008)
;
_computing_data_reduction
;
CrysAlis RED 1.171 (Oxford Diffraction Ltd., 2008)
;
_computing_molecular_graphics
'Diamond 3.2 (Brandenburg, K., Crystal Impact GbR, 2009)'
_computing_publication_material  'WINGX (Farrugia, 1999)'
_computing_structure_refinement
'SHELXL-97 (Sheldrick G.M., Bruker AXS, 1997)'
_computing_structure_solution
'SHELXS-97 (Sheldrick G.M., Bruker AXS, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_detector_area_resol_mean 8.2812
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0207
_diffrn_reflns_av_sigmaI/netI    0.0231
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8978
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    0.681
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92972
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.227
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.047
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     288
_refine_ls_number_reflns         3860
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0192
_refine_ls_R_factor_gt           0.0187
_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 w=1/[\s^2^(Fo^2^)+(0.0283P)^2^+0.1191P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0466
_refine_ls_wR_factor_ref         0.0470
_reflns_number_gt                3801
_reflns_number_total             3860
_reflns_threshold_expression     I>2/s(I)
_cod_data_source_file            cs300499d_si_001.cif
_cod_data_source_block           adp433
_cod_original_sg_symbol_H-M      'P 2(1)'
_cod_database_code               4507141