N-Heterocyclic Carbene Stabilized Dichlorosilylene Transition-Metal Complexes of V(I), Co(I), and Fe(0)
Rajendra S. Ghadwal; Ramachandran Azhakar; Kevin Pröpper; Julian J. Holstein; Birger Dittrich; Herbert W. Roesky; Inorganic Chemistry 50 (2011) 8502–8508; doi:10.1021/ic201096c

data_4326126
_publ_contact_author_address
;
Institut f\"ur Anorganische Chemie der Universit\"at G\"ottingen, 
Tammannstrasse  4, 37077 G\"ottingen
;
_publ_contact_author_email       hroesky@gwdg.de
_publ_contact_author_name        'Herbert W. Roesky'
_publ_section_title
;
 N-Heterocyclic Carbene Stabilized Dichlorosilylene Transition-Metal
 Complexes of V(I), Co(I), and Fe(0)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8502
_journal_page_last               8508
_journal_paper_doi               10.1021/ic201096c
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C31 H36 Cl2 Fe N2 O4 Si'
_chemical_formula_sum            'C31 H36 Cl2 Fe N2 O4 Si'
_chemical_formula_weight         655.46
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             '18-May-05 T09:52:08-00:00'
_audit_creation_method           'XD routine XDCIF'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   33.7046(11)
_cell_length_b                   38.9594(13)
_cell_length_c                   10.2939(4)
_cell_measurement_reflns_used    9888
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.189
_cell_measurement_theta_min      3.469
_cell_volume                     13517.0(8)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2008)'
_computing_data_collection       'Apex2 (Bruker AXS, 2008)'
_computing_molecular_graphics    'MolecoolQt (Huebschle et al, 2011)'
_computing_publication_material  'enCIFer 1.3, CCDC, 2008'
_computing_structure_refinement  'Koritsanszky et al, (2003)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker SMART 6000'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  'INCOATEC multilayer optics'
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_sigmaI/netI    0.0627
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            16503
_diffrn_reflns_theta_full        71.35
_diffrn_reflns_theta_max         71.35
_diffrn_reflns_theta_min         3.47
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.661
_exptl_absorpt_correction_T_max  0.4690
_exptl_absorpt_correction_T_min  0.2775
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2010)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_description       needle
_exptl_crystal_F_000             5472
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.952
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.202
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     369
_refine_ls_number_reflns         13370
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.067
_refine_ls_R_factor_gt           0.052
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
        calc w1 = 1/[s^2^(Fo)]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.06
_reflns_number_gt                4573
_reflns_number_total             4962
_reflns_threshold_expression     F>3(\s)F
_cod_data_source_file            ic201096c_si_002.cif
_cod_data_source_block           iron
_cod_original_sg_symbol_Hall     F2-2d
_cod_database_code               4326126
_computing_aspherical_atom_model 'Invariomtool (Huebschle et al, 2007)'