N-Heterocyclic Carbene Stabilized Dichlorosilaimine IPr·Cl2Si═NR
Ghadwal, Rajendra S.; Roesky, Herbert W.; Schulzke, Carola; Granitzka, Markus; Organometallics 29 (2010) 6329–; doi:10.1021/om100737v

data_4066961
_publ_section_title
;
 N-Heterocyclic Carbene Stabilized Dichlorosilaimine
 IPr&#x00B7;Cl2Si&#x2550;NR
;
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              6329
_journal_paper_doi               10.1021/om100737v
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety         'C57 H73 Cl2 N3 Si'
_chemical_formula_sum            'C57 H73 Cl2 N3 Si'
_chemical_formula_weight         899.17
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 93.331(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.674(3)
_cell_length_b                   14.193(2)
_cell_length_c                   38.194(6)
_cell_measurement_reflns_used    8990
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.475
_cell_measurement_theta_min      2.4545
_cell_volume                     10106(3)
_computing_cell_refinement       'SAINT V7.66A'
_computing_data_collection       'APEX2 v2009.11'
_computing_data_reduction        'SAINT V7.66A'
_computing_molecular_graphics    'XP in SHELXTL Version 2008/3'
_computing_publication_material  'XP in SHELXTL Version 2008/3'
_computing_structure_refinement  'SHELXL in SHELXTL Version 2008/3'
_computing_structure_solution    'SHELXS in SHELXTL Version 2008/3'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Smart Apex II with D8-Goniometer'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  'INCOATEC Helios mirror optics'
_diffrn_radiation_source         'Bruker TXS-Mo rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0922
_diffrn_reflns_av_sigmaI/netI    0.0437
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            100039
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    0.192
_exptl_absorpt_correction_T_max  0.98366
_exptl_absorpt_correction_T_min  0.81708
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2008/2
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3872
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.933
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     624
_refine_ls_number_reflns         8602
_refine_ls_number_restraints     186
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_gt           0.0475
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0390P)^2^+20.1752P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1026
_refine_ls_wR_factor_ref         0.1163
_reflns_number_gt                6303
_reflns_number_total             8602
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om100737v_si_003.cif
_cod_data_source_block           c2c
_cod_original_cell_volume        10105(3)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4066961