A Cationic Aluminium Complex: An Efficient Mononuclear Main-Group Catalyst for the Cyanosilylation of Carbonyl Compounds
Sharma, Mahendra Kumar; Sinhababu, Soumen; Mukherjee, Goutam; Rajaraman, Gopalan; Selvarajan, Nagendran; Dalton Trans.  (2017) –; doi:10.1039/C7DT01760J

data_7043094
_publ_section_title
;
 A Cationic Aluminium Complex: An Efficient Mononuclear Main-Group
 Catalyst for the Cyanosilylation of Carbonyl Compounds
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT01760J
_journal_year                    2017
_chemical_formula_moiety         'C29 H38 Al F3 N4 O2 O3 c S'
_chemical_formula_sum            'C29 H38 Al F3 N4 O5 S c'
_chemical_formula_weight         650.68
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-02-06 deposited with the CCDC.
2017-05-23 downloaded from the CCDC.
;
_cell_angle_alpha                70.586(4)
_cell_angle_beta                 89.366(4)
_cell_angle_gamma                74.648(4)
_cell_formula_units_Z            2
_cell_length_a                   10.683(2)
_cell_length_b                   13.311(3)
_cell_length_c                   14.433(3)
_cell_measurement_reflns_used    1166
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.64
_cell_measurement_theta_min      2.221
_cell_volume                     1859.9(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0493
_diffrn_reflns_av_sigmaI/netI    0.1195
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9831
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    0.164
_exptl_absorpt_correction_T_max  0.961
_exptl_absorpt_correction_T_min  0.935
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             684.0
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.341
_exptl_crystal_size_min          0.243
_platon_squeeze_details
;
;
_refine_diff_density_max         0.837
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         6450
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.1225
_refine_ls_R_factor_gt           0.0852
_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^)+(0.1142P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2000
_refine_ls_wR_factor_ref         0.2174
_reflns_number_gt                4158
_reflns_number_total             6450
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7dt01760j2.cif
_cod_data_source_block           mashh1m
_cod_original_cell_volume        1859.9(6)
_cod_original_formula_sum        'C29 H38 Al F3 N4 O2 O3 c S'
_cod_database_code               7043094