Metathesis Reactions of a Manganese Borylene Complex with Polar Heteroatom-Carbon Double Bonds: A Pathway to Previously Inaccessible Carbene Complexes
Jürgen Bauer; Holger Braunschweig; Alexander Damme; Jose Oscar Carlos; Jimenez-Halla, Thomas Kramer; Krzysztof Radacki; Rong Shang; Eva Siedler; Qing Ye; Journal of the American Chemical Society 135 (2013) 8726–8734; doi:10.1021/ja403389w

data_4119919
_publ_contact_author_address
; Institut fuer Anorganische Chemie
Universitaet Wuerzburg
Am Hubland
97074 Wuerzburg, Germany
;
_publ_contact_author_email       H.Braunschweig@mail.uni-wuerzburg.de
_publ_contact_author_fax         +49-931-3184623
_publ_contact_author_name        'Prof. Dr. Holger Braunschweig'
_publ_contact_author_phone       +49-931-3185260
_publ_section_title
;
 Metathesis Reactions of a Manganese Borylene Complex with Polar
 Heteroatom-Carbon Double Bonds: A Pathway to Previously Inaccessible
 Carbene Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8726
_journal_page_last               8734
_journal_paper_doi               10.1021/ja403389w
_journal_volume                  135
_journal_year                    2013
_chemical_formula_moiety         'C17 H19 Mn O2'
_chemical_formula_sum            'C17 H19 Mn O2'
_chemical_formula_weight         310.26
_chemical_name_common
;
?
;
_chemical_name_systematic
; 
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                104.20(4)
_cell_angle_beta                 102.87(3)
_cell_angle_gamma                104.90(3)
_cell_formula_units_Z            2
_cell_length_a                   6.7387(13)
_cell_length_b                   9.5344(19)
_cell_length_c                   12.317(3)
_cell_measurement_temperature    100(2)
_cell_volume                     706.0(4)
_computing_cell_refinement       'Saint+ ver. 7.68A (Bruker AXS)'
_computing_data_collection       'APEX2 ver. 2010.3 (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. 7.68A (Bruker AXS)'
_computing_molecular_graphics    'XP ver. 5.1 (Bruker AXS, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0447
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2771
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.04
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    0.933
_exptl_absorpt_correction_T_max  0.745318
_exptl_absorpt_correction_T_min  0.430568
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TwinAbs 2008/3 (Bruker 2008)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_description       block
_exptl_crystal_F_000             324
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.47
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.245
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2771
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0447
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0543P)^2^+1.0798P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1162
_refine_ls_wR_factor_ref         0.1172
_reflns_number_gt                2626
_reflns_number_total             2771
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja403389w_si_002_4.cif
_cod_data_source_block           3c
_cod_original_cell_volume        706.0(3)
_cod_database_code               4119919