Silylene induced cooperative B‒H bond activation and unprecedented aldehyde C‒H bond splitting with amidinate ring expansion
Roesky, Herbert W.; Swamy, V S. V. S. N.; Vanka, Kumar; Raj, K. Vipin; Sen, Sakya Singha; Chemical Communications  (2019) –; doi:10.1039/C9CC00296K

data_7123049
_publ_section_title
;
 Silylene induced cooperative B--H bond activation and unprecedented
 aldehyde C--H bond splitting with amidinate ring expansion
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC00296K
_journal_year                    2019
_chemical_formula_moiety         'C27 H54 B N3 O2 Si3'
_chemical_formula_sum            'C27 H54 B N3 O2 Si3'
_chemical_formula_weight         547.81
_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   mixed
_audit_block_doi                 10.5517/ccdc.csd.cc1zf5n7
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-03-15 deposited with the CCDC.    2019-02-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_length_c                   30.168(4)
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_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      67.63
_cell_measurement_theta_min      4.73
_cell_volume                     6617.4(16)
_computing_cell_refinement       'Bruker SAINT'
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_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1669
_diffrn_reflns_av_unetI/netI     0.0438
_diffrn_reflns_Laue_measured_fraction_full 0.998
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_diffrn_reflns_limit_h_max       13
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_diffrn_reflns_limit_k_max       21
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_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
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_diffrn_reflns_theta_min         2.929
_diffrn_source                   'micro-focus sealed tube'
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (BRUKER, 2016)'
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_exptl_crystal_density_diffrn    1.100
_exptl_crystal_description       Hexagonal
_exptl_crystal_F_000             2400
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_exptl_transmission_factor_min   0.666
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_refine_ls_extinction_coef       0.0010(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
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_refine_ls_hydrogen_treatment    mixed
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_refine_ls_R_factor_all          0.1063
_refine_ls_R_factor_gt           0.0819
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2416
_refine_ls_wR_factor_ref         0.2820
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4011
_reflns_number_total             5261
_reflns_threshold_expression     'I > 2\s(I)'
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_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.635
_shelx_estimated_absorpt_t_max   0.793
_shelx_res_checksum              40210
_shelx_hkl_checksum              68682