2,5-Bis{N-(2,6-diisopropylphenyl)iminomethyl}pyrrolyl Complexes of the Heavy Alkaline Earth Metals: Synthesis, Structures, and Hydroamination Catalysis
Jenter, Jelena; Köppe, Ralf; Roesky, Peter W.; Organometallics 30 (2011) 1404–; doi:10.1021/om100937c

data_4063780
_publ_contact_author
;
      Prof. Dr. Peter Roesky
      Karlsruher Institut f\"ur Technologie (KIT) 
      Engesserstr. 15, Geb. 30.45
      76128 Karlsruhe
      Bundesrepublik Deutschland
;
_publ_section_title
;
 2,5-Bis{N-(2,6-diisopropylphenyl)iminomethyl}pyrrolyl Complexes of the
 Heavy Alkaline Earth Metals: Synthesis, Structures, and Hydroamination
 Catalysis
;
_journal_issue                   6
_journal_name_full               Organometallics
_journal_page_first              1404
_journal_paper_doi               10.1021/om100937c
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety         'C44 H72 N4 O2 Si2 Sr, C4 H8 O'
_chemical_formula_sum            'C48 H80 N4 O3 Si2 Sr'
_chemical_formula_weight         904.96
_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_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.87(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.605(3)
_cell_length_b                   10.727(2)
_cell_length_c                   29.874(6)
_cell_measurement_reflns_used    26097
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.16
_cell_measurement_theta_min      1.37
_cell_volume                     5283.0(18)
_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/3'
_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 0.939
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device_type  'STOE IPDS 2'
_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  0.0968
_diffrn_reflns_av_sigmaI/netI    0.0680
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            39441
_diffrn_reflns_theta_full        26.73
_diffrn_reflns_theta_max         26.73
_diffrn_reflns_theta_min         1.37
_exptl_absorpt_coefficient_mu    1.105
_exptl_absorpt_correction_T_max  0.8329
_exptl_absorpt_correction_T_min  0.6828
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-RED & X-SHAPE'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.138
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1944
_exptl_crystal_size_max          0.319
_exptl_crystal_size_mid          0.223
_exptl_crystal_size_min          0.147
_refine_diff_density_max         0.741
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.062
_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     490
_refine_ls_number_reflns         10530
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0896
_refine_ls_R_factor_gt           0.0653
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0553P)^2^+6.2869P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1456
_refine_ls_wR_factor_ref         0.1564
_reflns_number_gt                7870
_reflns_number_total             10530
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om100937c_si_001.cif
_cod_data_source_block           6
_cod_original_cell_volume        5282.8(18)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4063780