Intramolecular Interligand Charge Transfer in Hexacoordinate Silicon Complexes
Wagler, Jörg; Gerlach, Daniela; Böhme, Uwe; Roewer, Gerhard; Organometallics 25 (2006) 2929–; doi:10.1021/om050816e

data_4074701
_publ_contact_author
;Wagler, J\"org 
 Institut f\"ur Anorganische Chemie  
 Technische Universit\"at Bergakademie Freiberg
 Leipziger Str. 29 
 09596 Freiberg 
 Bundesrepublik Deutschland
;
_publ_section_title
;
 Intramolecular Interligand Charge Transfer in Hexacoordinate Silicon
 Complexes
;
_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              2929
_journal_paper_doi               10.1021/om050816e
_journal_volume                  25
_journal_year                    2006
_chemical_formula_moiety         'C44 H40 N4 O4 Si, 2(C4 H8 O2)'
_chemical_formula_sum            'C52 H56 N4 O8 Si'
_chemical_formula_weight         893.10
_chemical_name_systematic
; 
 1,1,1,1-[ethylene-N,N'-bis(2-oxy-4-methoxybenzophenone)iminato]-
 2,5-diphenyl-2,5-diazasilolidine dioxane solvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                96.355(10)
_cell_angle_beta                 109.511(10)
_cell_angle_gamma                97.251(10)
_cell_formula_units_Z            2
_cell_length_a                   12.6180(10)
_cell_length_b                   13.8260(10)
_cell_length_c                   14.1020(10)
_cell_measurement_reflns_used    225
_cell_measurement_temperature    198(2)
_cell_measurement_theta_max      21.597
_cell_measurement_theta_min      3.983
_cell_volume                     2269.4(3)
_computing_cell_refinement       'Dirax/lsq (Duisenb. & Schr., 1989-2000)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'EvalCCD (Duisenb. & Schr., 1990-2000)'
_computing_molecular_graphics    'Ortep32 (Farugia)'
_computing_publication_material  'Ciftab (SHELX-97, Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      198(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_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  0.0587
_diffrn_reflns_av_sigmaI/netI    0.0523
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            37861
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.51
_exptl_absorpt_coefficient_mu    0.113
_exptl_absorpt_correction_T_max  0.9678
_exptl_absorpt_correction_T_min  0.9049
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS2.03
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       spearhead
_exptl_crystal_F_000             948
_exptl_crystal_size_max          0.90
_exptl_crystal_size_mid          0.54
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.312
_refine_diff_density_min         -0.222
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       0.0034(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     632
_refine_ls_number_reflns         7575
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0853
_refine_ls_R_factor_gt           0.0399
_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^)+(0.0537P)^2^+0.0284P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0880
_refine_ls_wR_factor_ref         0.0999
_reflns_number_gt                4911
_reflns_number_total             7575
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om050816esi20050921_121957.cif
_cod_data_source_block           compound_3a
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4074701