Organozinc Catalyst on a Phenalenyl Scaffold for Intramolecular Hydroamination of Aminoalkenes
Mukherjee, Arup; Sen, Tamal K.; Ghorai, Pradip Kr.; Mandal, Swadhin K.; Organometallics 32 (2013) 7213–; doi:10.1021/om400906u

data_4082029
_publ_section_title
;
 Organozinc Catalyst on a Phenalenyl Scaffold for Intramolecular
 Hydroamination of Aminoalkenes
;
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              7213
_journal_paper_doi               10.1021/om400906u
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         'C26 H32 N2 Zn'
_chemical_formula_sum            'C26 H32 N2 Zn'
_chemical_formula_weight         437.91
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 105.688(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.5916(6)
_cell_length_b                   12.3044(4)
_cell_length_c                   16.4599(4)
_cell_measurement_reflns_used    4201
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.130
_cell_measurement_theta_min      2.1605
_cell_volume                     4210.0(2)
_computing_cell_refinement       'SAINT V7.68A'
_computing_data_collection       'APEX2 v2009.11'
_computing_data_reduction        'SAINT V7.68A'
_computing_molecular_graphics    'XSHELL in SHELXTL-97'
_computing_structure_refinement  'SHELXL in SHELXTL Version 2008/3'
_computing_structure_solution    'SHELXS in SHELXTL Version 2008/3'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker Smart Apex II with D8-Goniometer'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  'INCOATEC Quazar mirror optics'
_diffrn_radiation_source         'INCOATEC Mo Microsource'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_sigmaI/netI    0.0507
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20770
_diffrn_reflns_theta_full        27.13
_diffrn_reflns_theta_max         27.13
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    1.182
_exptl_absorpt_correction_T_max  0.9542
_exptl_absorpt_correction_T_min  0.8161
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs-2008/2
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.374
_refine_diff_density_min         -0.732
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         4590
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0404
_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^)+(0.0446P)^2^+6.2931P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0927
_refine_ls_wR_factor_ref         0.1023
_reflns_number_gt                3539
_reflns_number_total             4590
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400906u_si_002.cif
_cod_data_source_block           complex_2
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4082029