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_7043093
_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         'C22 H28 Al Cl N2 O2'
_chemical_formula_sum            'C22 H28 Al Cl N2 O2'
_chemical_formula_weight         414.89
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           52
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2a 2bc'
_symmetry_space_group_name_H-M   'P n n a'
_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                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.007(3)
_cell_length_b                   13.557(3)
_cell_length_c                   11.661(3)
_cell_measurement_reflns_used    4109
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.459
_cell_measurement_theta_min      2.272
_cell_volume                     2214.3(9)
_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      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0271
_diffrn_reflns_av_sigmaI/netI    0.0208
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10660
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.27
_exptl_absorpt_coefficient_mu    0.232
_exptl_absorpt_correction_T_max  0.814
_exptl_absorpt_correction_T_min  0.692
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             880.0
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.371
_exptl_crystal_size_min          0.223
_refine_diff_density_max         0.468
_refine_diff_density_min         -0.170
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     130
_refine_ls_number_reflns         1955
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.153
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0572
_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^)+(0.0623P)^2^+1.7875P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1393
_refine_ls_wR_factor_ref         0.1425
_reflns_number_gt                1800
_reflns_number_total             1956
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7dt01760j2.cif
_cod_data_source_block           mash144m
_cod_original_cell_volume        2214.3(8)
_cod_database_code               7043093