Lewis-Base-Stabilized Dichlorosilylene: A Two-Electron σ-Donor Ligand
Jianfeng Li; Sebastian Merkel; Julian Henn; Kathrin Meindl; Alexander Döring; Herbert W. Roesky; Rajendra S. Ghadwal; Dietmar Stalke; Inorganic Chemistry 49 (2010) 775–777; doi:10.1021/ic9023162

data_4314735
_publ_contact_author_address
;Institut f\"ur Anorganische Chemie
Georg August Universit\"at G\"ottingen
Tammannstrasse 4
37077 G\"ottingen, Germany
;
_publ_contact_author_email       hroesky@gwdg.de
_publ_contact_author_name        'Prof. Dr. Dr. h. c. mult. Herbert W. Roesky'
_publ_contact_author_phone       +49-551-393001
_publ_section_title
;
 Lewis-Base-Stabilized Dichlorosilylene: A Two-Electron \s-Donor Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              775
_journal_page_last               777
_journal_paper_doi               10.1021/ic9023162
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C69 H96 Cl7 Co2 N4 O6 Si2'
_chemical_formula_weight         1499.69
_chemical_name_systematic
; 
 ? 
;
_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'
_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                 94.831(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.9910(15)
_cell_length_b                   29.253(4)
_cell_length_c                   25.866(4)
_cell_measurement_reflns_used    9810
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.6775
_cell_measurement_theta_min      2.161
_cell_volume                     7532.9(19)
_computing_cell_refinement       'Bruker AXS SAINT (v 7.46a, Bruker 2007)'
_computing_data_collection       'APEX2 (v2.2-0, Bruker 2007)'
_computing_data_reduction        'Bruker AXS SAINT (v 7.46a, Bruker 2007)'
_computing_molecular_graphics    'Bruker AXS SHELXTL (v 6.3.1, Bruker 2004)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Smart Apex with D8-Goniometer'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  'INCOATEC Quazar multilayer mirror optics'
_diffrn_radiation_source         'micro-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0532
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            134253
_diffrn_reflns_theta_full        25.74
_diffrn_reflns_theta_max         25.74
_diffrn_reflns_theta_min         1.05
_exptl_absorpt_coefficient_mu    0.771
_exptl_absorpt_correction_T_max  0.9923
_exptl_absorpt_correction_T_min  0.8611
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS 2008/2'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3148
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.810
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     960
_refine_ls_number_reflns         15050
_refine_ls_number_restraints     426
_refine_ls_restrained_S_all      1.136
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0539
_refine_ls_shift/su_max          0.054
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0389P)^2^+18.8390P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1244
_refine_ls_wR_factor_ref         0.1271
_reflns_number_gt                14022
_reflns_number_total             15050
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9023162_si_002.cif
_cod_data_source_block           twin5
_cod_database_code               4314735