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_4066959
_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_sum            'C46 H61 Cl2 N3 Si'
_chemical_formula_weight         754.97
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 104.39(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.146(4)
_cell_length_b                   13.126(3)
_cell_length_c                   18.957(4)
_cell_measurement_reflns_used    26810
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      52.0
_cell_measurement_theta_min      2.3
_cell_volume                     4373.6(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  IPDSII
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1307
_diffrn_reflns_av_sigmaI/netI    0.1523
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            26102
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.16
_exptl_absorpt_coefficient_mu    0.210
_exptl_absorpt_correction_T_max  0.9868
_exptl_absorpt_correction_T_min  0.9238
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'face indexed'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.147
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.608
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     485
_refine_ls_number_reflns         8478
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.1721
_refine_ls_R_factor_gt           0.0893
_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^)+(0.0804P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1727
_refine_ls_wR_factor_ref         0.2054
_reflns_number_gt                4415
_reflns_number_total             8478
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om100737v_si_001.cif
_cod_data_source_block           rx494
_cod_original_cell_volume        4373.3(15)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4066959