Electronic modification of an aminotroponiminate zinc complex leading to an increased reactivity in the hydroamination of alkenes
Dochnahl, Maximilian; Löhnwitz, Karolin; Pissarek, Jens-Wolfgang; Roesky, Peter W.; Blechert, Siegfried; Dalton Transactions  (2008) 2844–2848; doi:10.1039/b719120k

data_7003734
_publ_section_title
;
 Electronic modification of an aminotroponiminate zinc complex leading
 to an increased reactivity in the hydroamination of alkenes
;
_journal_issue                   21
_journal_name_full               'Dalton Transactions'
_journal_page_first              2844
_journal_page_last               2848
_journal_paper_doi               10.1039/b719120k
_journal_year                    2008
_chemical_formula_sum            'C20 H26 N2 S Zn'
_chemical_formula_weight         391.86
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                106.262(7)
_cell_angle_beta                 97.856(7)
_cell_angle_gamma                112.659(7)
_cell_formula_units_Z            2
_cell_length_a                   9.7820(8)
_cell_length_b                   10.2833(9)
_cell_length_c                   11.2587(9)
_cell_measurement_temperature    200(2)
_cell_volume                     964.31(17)
_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_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 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0228
_diffrn_reflns_av_sigmaI/netI    0.0196
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6896
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         3.26
_exptl_absorpt_coefficient_mu    1.385
_exptl_absorpt_correction_T_max  0.7215
_exptl_absorpt_correction_T_min  0.6261
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-RED & X-SHAPE'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             412
_exptl_crystal_size_max          0.459
_exptl_crystal_size_mid          0.370
_exptl_crystal_size_min          0.259
_refine_diff_density_max         0.297
_refine_diff_density_min         -0.227
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         3364
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0268
_refine_ls_R_factor_gt           0.0235
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0304P)^2^+0.3650P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0585
_refine_ls_wR_factor_ref         0.0599
_reflns_number_gt                3095
_reflns_number_total             3364
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b719120k.txt
_cod_data_source_block           2
_cod_original_cell_volume        964.31(14)
_cod_database_code               7003734