Activation of Propargyl Alcohols by TpRu Complexes Bearing a Bidentate NHC Ligand
Jiménez-Tenorio, Manuel; Puerta, M. Carmen; Valerga, Pedro; Organometallics 35 (2016) 388–; doi:10.1021/acs.organomet.5b00964

data_4086400
_publ_section_title
;
 Activation of Propargyl Alcohols by TpRu Complexes Bearing a Bidentate
 NHC Ligand
;
_journal_issue                   3
_journal_name_full               Organometallics
_journal_page_first              388
_journal_paper_doi               10.1021/acs.organomet.5b00964
_journal_volume                  35
_journal_year                    2016
_chemical_formula_moiety         'C36 H36 B N12 Ru, C24 H20 B, C H2 Cl2'
_chemical_formula_sum            'C61 H58 B2 Cl2 N12 Ru'
_chemical_formula_weight         1152.78
_chemical_name_systematic
; 
(\k^2^<i>C</i>,<i>C'</i>,<i>N"</i>-1,1'-dimethyl-3,3'-methylenedi-imidazoline)-
2,2'-diylidene)-{\k^3^<i>N</i>,<i>N'</i>,<i>N"</i>-<i>tris</i>(pyrazolyl)
borate}-{(1-<i>N</i>-pyrazolyl)-(3,3-diphenyl)-prop-2-enylidene}-ruthenium(II) 
tetraphenylborate dichloromethane solvate 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 110.85(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   46.111(9)
_cell_length_b                   13.602(3)
_cell_length_c                   20.347(4)
_cell_measurement_reflns_used    4934
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.898
_cell_measurement_theta_min      2.062
_cell_volume                     11926(5)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'ORTEP-3 vers. 1.08 (Farrugia, 2005)'
_computing_publication_material  'SHELXTL (Sheldrick, 2001)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2001)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2001)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       '1700 omega scan frames, 0.3 deg, 10 sec'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0719
_diffrn_reflns_av_sigmaI/netI    0.0991
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            37296
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         0.95
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'Bruker SMART APEX'
_diffrn_standards_decay_%        -0.0121
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.401
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.832
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             4768.0
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.345
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     690
_refine_ls_number_reflns         10298
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.1036
_refine_ls_R_factor_gt           0.0718
_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^)+(0.0807P)^2^+18.4480P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1747
_refine_ls_wR_factor_ref         0.1943
_reflns_number_gt                7761
_reflns_number_total             10298
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om5b00964_si_001.cif
_cod_data_source_block           pv1401
_cod_depositor_comments
'Adding full bibliography for 4086399--4086400.cif.'
_cod_original_cell_volume        11927(4)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4086400