Isolation of [Ru(IPr)2(CO)H]+ (IPr = 1,3-Bis(2,6-diisopropylphenyl)imidazol-2-ylidene) and Reactivity toward E‒H (E = H, B) Bonds
Riddlestone, Ian M.; McKay, David; Gutmann, Matthias J.; Macgregor, Stuart A.; Mahon, Mary F.; Sparkes, Hazel A.; Whittlesey, Michael K.; Organometallics 35 (2016) 1301–; doi:10.1021/acs.organomet.6b00173

data_4088548
_publ_section_title
;
 Isolation of [Ru(IPr)2(CO)H]+ (IPr =
 1,3-Bis(2,6-diisopropylphenyl)imidazol-2-ylidene) and Reactivity toward
 E--H (E = H, B) Bonds
;
_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              1301
_journal_paper_doi               10.1021/acs.organomet.6b00173
_journal_volume                  35
_journal_year                    2016
_chemical_formula_sum            'C87 H85 B F24 N4 O Ru'
_chemical_formula_weight         1770.5
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'Jana2006 Version : 23/03/2015'
_cell_angle_alpha                101.125(1)
_cell_angle_beta                 103.160(1)
_cell_angle_gamma                92.710(1)
_cell_formula_units_Z            2
_cell_length_a                   12.4410(2)
_cell_length_b                   16.5850(3)
_cell_length_c                   21.6280(4)
_cell_measurement_reflns_used    45953
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_cell_volume                     4244.27(13)
_computing_cell_refinement
;
For X-ray Analysis ONLY: CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
For X-ray Analysis ONLY: CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
For X-ray Analysis ONLY: CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    ORTEP
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement
;Petricek, V., Dusek, M. & Palatinus L. (2014). Z. Kristallogr. 229(5), 345-352.
Palatinus L. & Chapuis G. (2007). J. Appl. Cryst. 40, 786-790.
;
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measurement_device_type  'Agilent Supernova and ISIS SXD'
_diffrn_radiation_probe          X-rays-AND-NEUTRONS
_diffrn_radiation_source         'X-ray tube and neutron source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            64549
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.505
_diffrn_reflns_theta_min         3.557
_diffrn_source                   'Nonius kappa CCD and ISIS SXD'
_exptl_absorpt_coefficient_mu    0.285
_exptl_absorpt_correction_T_max  0.949
_exptl_absorpt_correction_T_min  0.843
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.3854
_exptl_crystal_description       block
_exptl_crystal_F_000             1816
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.729
_refine_diff_density_min         -0.622
_refine_ls_extinction_method     'none for X-Ray data'
_refine_ls_goodness_of_fit_gt    0.00
_refine_ls_goodness_of_fit_ref   3.67
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     1149
_refine_ls_number_reflns         23504
_refine_ls_number_restraints     49
_refine_ls_R_factor_all          0.0892
_refine_ls_R_factor_gt           0.0674
_refine_ls_shift/su_max          0.0016
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0004I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1626
_refine_ls_wR_factor_ref         0.1664
_reflns_number_gt                18516
_reflns_number_total             23504
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            om6b00173_si_003.cif
_cod_data_source_block           H14MKW4-X-RAY-AND-NEUTRON-REFINEMENT
_cod_original_formula_sum        'C87 H85 B1 F24 N4 O1 Ru1'
_cod_database_code               4088548