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_4326127
_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
'C35 H41 Cl2 N2 O3 Si V, 0.14(C14 H16), 0.72(C7 H8)'
_chemical_formula_sum            'C42 H49 Cl2 N2 O3 Si V'
_chemical_formula_weight         779.76
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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 T13:58:58-00:00'
_audit_creation_method           'XD routine XDCIF'
_audit_update_record
;
2011-05-15 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 92.7920(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.2337(2)
_cell_length_b                   19.3235(3)
_cell_length_c                   20.2250(4)
_cell_measurement_reflns_used    9872
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.8685
_cell_measurement_theta_min      3.165
_cell_volume                     3994.76(13)
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0287
_diffrn_reflns_av_sigmaI/netI    0.0260
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            26872
_diffrn_reflns_theta_full        72.35
_diffrn_reflns_theta_max         71.94
_diffrn_reflns_theta_min         3.34
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.907
_exptl_absorpt_correction_T_max  0.4696
_exptl_absorpt_correction_T_min  0.3674
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2010)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_description       block
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.828
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   4.171
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         6143
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.056
_refine_ls_R_factor_gt           0.041
_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         0.056
_reflns_number_gt                6143
_reflns_number_total             7500
_reflns_threshold_expression     F>3(\s)F
_cod_data_source_file            ic201096c_si_003.cif
_cod_data_source_block           vanadium
_cod_database_code               4326127
_computing_aspherical_atom_model 'Invariomtool (Huebschle et al, 2007)'