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_4507140
_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         'C29 H29 N2 Ru, 0.91(C F3 O3 S), 0.09(Cl)'
_chemical_formula_sum            'C29.91 H29 Cl0.09 F2.73 N2 O2.73 Ru S0.91'
_chemical_formula_weight         645.37
_chemical_name_common            C6H6Ru(2,6-Me2NacnacPhOTf.2THF
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                98.982(6)
_cell_angle_beta                 96.074(5)
_cell_angle_gamma                108.632(6)
_cell_formula_units_Z            4
_cell_length_a                   13.4110(9)
_cell_length_b                   14.9649(10)
_cell_length_c                   18.0317(12)
_cell_measurement_reflns_used    5615
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      28.1330
_cell_measurement_theta_min      2.8969
_cell_volume                     3340.0(4)
_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                 'Oxford Diffraction Sapphire CCD'
_diffrn_detector_area_resol_mean 8.2812
_diffrn_measured_fraction_theta_full 0.855
_diffrn_measured_fraction_theta_max 0.855
_diffrn_measurement_device_type  'Kuma KM4'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Kuma (Mo) X-ray Source'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_sigmaI/netI    0.0747
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19653
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.90
_exptl_absorpt_coefficient_mu    0.577
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53885
_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            orange
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1420
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_platon_squeeze_details
;
;
_refine_diff_density_max         1.345
_refine_diff_density_min         -1.428
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     767
_refine_ls_number_reflns         10048
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      0.962
_refine_ls_R_factor_all          0.0898
_refine_ls_R_factor_gt           0.0618
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1037P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1532
_refine_ls_wR_factor_ref         0.1684
_reflns_number_gt                6931
_reflns_number_total             10048
_reflns_threshold_expression     I>2/s(I)
_cod_data_source_file            cs300499d_si_001.cif
_cod_data_source_block           adp307
_cod_database_code               4507140