Functionalized Aminotroponiminate Zinc Complexes as Catalysts for the Intramolecular Hydroamination of Alkenes
Dochnahl, Maximilian; Löhnwitz, Karolin; Lühl, Anja; Pissarek, Jens-Wolfgang; Biyikal, Mustafa; Roesky, Peter W.; Blechert, Siegfried; Organometallics 29 (2010) 2637–; doi:10.1021/om901012f

data_4067541
_publ_section_title
;
 Functionalized Aminotroponiminate Zinc Complexes as Catalysts for the
 Intramolecular Hydroamination of Alkenes
;
_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              2637
_journal_paper_doi               10.1021/om901012f
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety         'C14 H21 Br N2 Zn'
_chemical_formula_sum            'C14 H21 Br N2 Zn'
_chemical_formula_weight         362.61
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             09-05-08
_audit_creation_method           'STOE X-RED'
_cell_angle_alpha                90.00
_cell_angle_beta                 102.18(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.752(3)
_cell_length_b                   8.8467(18)
_cell_length_c                   24.777(5)
_cell_measurement_reflns_used    6510
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.79
_cell_measurement_theta_min      2.70
_cell_volume                     3160.8(12)
_computing_cell_refinement       'STOE X-AREA, PLATON (A.L.Spek, 2005)'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED, PLATON (A.L.Spek, 2005)'
_computing_molecular_graphics    'Diamond 2.1e'
_computing_publication_material  'X-STEP32, Microsoft Word'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0814
_diffrn_reflns_av_sigmaI/netI    0.0808
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            13954
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.70
_exptl_absorpt_coefficient_mu    4.068
_exptl_absorpt_correction_T_max  0.8895
_exptl_absorpt_correction_T_min  0.2324
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-RED & X-SHAPE'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.558
_exptl_crystal_size_mid          0.278
_exptl_crystal_size_min          0.031
_refine_diff_density_max         0.913
_refine_diff_density_min         -0.664
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         5543
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.1275
_refine_ls_R_factor_gt           0.0613
_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^)+(0.0455P)^2^+2.9279P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1118
_refine_ls_wR_factor_ref         0.1321
_reflns_number_gt                2991
_reflns_number_total             5543
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om901012f_si_001.cif
_cod_data_source_block           1b
_cod_original_cell_volume        3160.8(11)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4067541