Aminotroponate Zinc Complexes as Catalysts for the Intramolecular Hydroamination of Alkenes and Alkynes
Meyer, Nils; Löhnwitz, Karolin; Zulys, Agustino; Roesky, Peter W.; Dochnahl, Maximilian; Blechert, Siegfried; Organometallics 25 (2006) 3730–; doi:10.1021/om060369i

data_4075561
_publ_section_title
;
 Aminotroponate Zinc Complexes as Catalysts for the Intramolecular
 Hydroamination of Alkenes and Alkynes
;
_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              3730
_journal_paper_doi               10.1021/om060369i
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C11 H15 N O Zn'
_chemical_formula_weight         242.61
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.947(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.581(2)
_cell_length_b                   9.2854(14)
_cell_length_c                   12.740(3)
_cell_measurement_temperature    173(2)
_cell_volume                     1132.7(4)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    'diamond 2.1e'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0395
_diffrn_reflns_av_sigmaI/netI    0.0304
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8692
_diffrn_reflns_theta_full        29.21
_diffrn_reflns_theta_max         29.21
_diffrn_reflns_theta_min         3.20
_exptl_absorpt_coefficient_mu    2.136
_exptl_absorpt_correction_T_max  0.8058
_exptl_absorpt_correction_T_min  0.7530
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'Stoe X-red'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.395
_exptl_crystal_size_mid          0.309
_exptl_crystal_size_min          0.236
_refine_diff_density_max         0.524
_refine_diff_density_min         -0.599
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.515
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         3045
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.515
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0353
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0563
_refine_ls_wR_factor_ref         0.0567
_reflns_number_gt                2546
_reflns_number_total             3045
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om060369isi20060428_100454.cif
_cod_data_source_block           2a
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4075561