C–H functionalization of tetramethylsilane employing a borylnitrene
Müller, Matthias; Maichle-Mössmer, Cäcilia; Bettinger, Holger F.; Chemical Communications (Cambridge, United Kingdom) 49 (2013) 11773–11775; doi:10.1039/c3cc47753c

data_7134155
_publ_section_title
;
 C--H functionalization of tetramethylsilane employing a borylnitrene
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   100
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              11773
_journal_page_last               11775
_journal_paper_doi               10.1039/c3cc47753c
_journal_volume                  49
_journal_year                    2013
_chemical_formula_sum            'C16 H35 B2 N O4 Si'
_chemical_formula_weight         355.16
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/cc10rffm
_audit_creation_method           SHELXL-97
_audit_update_record
;
2013-06-20 deposited with the CCDC.	2024-11-26 downloaded from the CCDC.
;
_cell_angle_alpha                107.567(4)
_cell_angle_beta                 97.679(5)
_cell_angle_gamma                102.186(4)
_cell_formula_units_Z            2
_cell_length_a                   6.6093(14)
_cell_length_b                   10.898(2)
_cell_length_c                   15.669(3)
_cell_measurement_reflns_used    8687
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      56.71
_cell_measurement_theta_min      5.580
_cell_volume                     1027.9(4)
_computing_cell_refinement       SAINT
_computing_data_collection       COSMO
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'APEX II DUO'
_diffrn_measurement_method       omega-scans
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_source         'Imus-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_sigmaI/netI    0.0303
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19057
_diffrn_reflns_theta_full        28.41
_diffrn_reflns_theta_max         28.41
_diffrn_reflns_theta_min         1.39
_exptl_absorpt_coefficient_mu    0.132
_exptl_absorpt_correction_T_max  0.9799
_exptl_absorpt_correction_T_min  0.9209
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.148
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             388
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.475
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         5139
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0373
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0428P)^2^+0.5993P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0964
_refine_ls_wR_factor_ref         0.0993
_reflns_number_gt                4596
_reflns_number_total             5139
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc47753c2.cif
_cod_data_source_block           mo_mmf572_0m
_cod_original_cell_volume        1027.8(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7134155