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_4086399
_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         'C32 H12 B F24, 0.5(C36 H44 B2 N22 Ru2)'
_chemical_formula_sum            'C50 H34 B2 F24 N11 Ru'
_chemical_formula_weight         1367.57
_chemical_name_systematic
;
\m-dinitrogen-<i>bis</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}-
ruthenium(II)} 
<i>bis</i>{<i>tetrakis</i>{3,5-bis(trifluoromethyl)phenyl}borate}
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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     vecmap
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.27(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.130(3)
_cell_length_b                   29.612(6)
_cell_length_c                   14.798(3)
_cell_measurement_reflns_used    8848
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.969
_cell_measurement_theta_min      2.242
_cell_volume                     5744(2)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_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  0.0451
_diffrn_reflns_av_sigmaI/netI    0.0432
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9712
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.38
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'Bruker SMART APEX'
_diffrn_standards_decay_%        0.0062
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.397
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.872
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2724
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.357
_refine_diff_density_min         -0.618
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     815
_refine_ls_number_reflns         9712
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0733
_refine_ls_R_factor_gt           0.0672
_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^)+(0.0798P)^2^+19.8160P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1677
_refine_ls_wR_factor_ref         0.1753
_reflns_number_gt                9042
_reflns_number_total             9712
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om5b00964_si_001.cif
_cod_data_source_block           pv1409_084
_cod_depositor_comments
'Adding full bibliography for 4086399--4086400.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4086399