Cyclic Alkyl(amino) Carbene Stabilized Biradical of Dimethylsilicon and Dimethylsiliconchloride Radical: Synthesized from Me2SiCl2 - an Important Feedstock Material
Roesky, Herbert W.; Sinhababu, Soumen; Kundu, Subrata; Siddiqui, Mujahuddin M.; Paesch, Alexander N.; Herbst-Irmer, Regine; Stalke, Dietmar; Frenking, Gernot; Saha, Pinaki; Zhao, Lili; Schwederski, Brigitte; Kaim, Wolfgang; Chemical Communications  (2019) –; doi:10.1039/C9CC01448A

data_7123159
_publ_section_title
;
 Cyclic Alkyl(amino) Carbene Stabilized Biradical of Dimethylsilicon and
 Dimethylsiliconchloride Radical: Synthesized from Me2SiCl2 - an Important
 Feedstock Material
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC01448A
_journal_year                    2019
_chemical_formula_moiety         'C22 H37 Cl N Si'
_chemical_formula_sum            'C22 H37 Cl N Si'
_chemical_formula_weight         379.06
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-01-29 deposited with the CCDC.    2019-03-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.345(2)
_cell_length_b                   16.183(2)
_cell_length_c                   17.291(3)
_cell_measurement_reflns_used    9695
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.3355
_cell_measurement_theta_min      2.517
_cell_volume                     4573.7(11)
_computing_cell_refinement       'SAINT V8.30C'
_computing_data_collection       'APEX2 v2012.2'
_computing_data_reduction        'SAINT V8.30C'
_computing_molecular_graphics    'XP Version 5.1'
_computing_publication_material  'XP Version 5.1'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Smart APEX II Quazar'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_unetI/netI     0.0112
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            105432
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.364
_diffrn_reflns_theta_min         2.127
_diffrn_source                   'INCOATEC Microsource'
_exptl_absorpt_coefficient_mu    0.225
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.101
_exptl_crystal_description       block
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          0.211
_exptl_crystal_size_mid          0.137
_exptl_crystal_size_min          0.086
_refine_diff_density_max         0.327
_refine_diff_density_min         -0.240
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         4676
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0281
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0384P)^2^+2.2016P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0744
_refine_ls_wR_factor_ref         0.0791
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4126
_reflns_number_total             4676
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc01448a2.cif
_cod_data_source_block           test_a
_cod_database_code               7123159
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.954
_shelx_estimated_absorpt_t_max   0.981
_shelx_res_checksum              63727
_shelx_hkl_checksum              96050