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_4326125
_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         'C33 H41 Cl2 Co N2 O Si, 0.5(C6 H6)'
_chemical_formula_sum            'C36 H44 Cl2 Co N2 O Si'
_chemical_formula_weight         678.65
_chemical_name_systematic
; 
 co 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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             '15-May-05 T13:44:22-00:00'
_audit_creation_method           'XD routine XDCIF'
_audit_update_record
;
2011-05-15 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.4231(3)
_cell_length_b                   18.8135(4)
_cell_length_c                   23.9576(5)
_cell_measurement_reflns_used    6192
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      143.513
_cell_measurement_theta_min      8.281
_cell_volume                     6951.6(2)
_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_orient_matrix_UB_11      -0.005756
_diffrn_orient_matrix_UB_12      -0.054758
_diffrn_orient_matrix_UB_13      -0.005246
_diffrn_orient_matrix_UB_21      -0.021493
_diffrn_orient_matrix_UB_22      -0.006606
_diffrn_orient_matrix_UB_23      0.042717
_diffrn_orient_matrix_UB_31      -0.052876
_diffrn_orient_matrix_UB_32      0.003277
_diffrn_orient_matrix_UB_33      -0.002140
_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  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0154
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            6840
_diffrn_reflns_theta_full        72.52
_diffrn_reflns_theta_max         72.52
_diffrn_reflns_theta_min         3.52
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.842
_exptl_absorpt_correction_T_max  0.753572
_exptl_absorpt_correction_T_min  0.568546
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2010)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_description       needle
_exptl_crystal_F_000             2856
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.312
_refine_diff_density_min         -0.159
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.236
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     564
_refine_ls_number_reflns         6056
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.031
_refine_ls_R_factor_gt           0.024
_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         0.027
_reflns_number_gt                6056
_reflns_number_total             6840
_reflns_threshold_expression     F>3(\s)F
_cod_data_source_file            ic201096c_si_001.cif
_cod_data_source_block           cobalt
_cod_database_code               4326125
_computing_aspherical_atom_model 'Invariomtool (Huebschle et al, 2007)'