Synthesis of Triazolylidene Nickel Complexes and Their Catalytic Application in Selective Aldehyde Hydrosilylation
Wei, Yingfei; Liu, Shi-Xia; Mueller-Bunz, Helge; Albrecht, Martin; ACS Catalysis 6 (2016) 8192–; doi:10.1021/acscatal.6b02269

data_4516709
_publ_section_title
;
 Synthesis of Triazolylidene Nickel Complexes and Their Catalytic
 Application in Selective Aldehyde Hydrosilylation
;
_journal_issue                   12
_journal_name_full               'ACS Catalysis'
_journal_page_first              8192
_journal_paper_doi               10.1021/acscatal.6b02269
_journal_volume                  6
_journal_year                    2016
_chemical_formula_moiety         'C15 H16 I N3 Ni O'
_chemical_formula_sum            'C15 H16 I N3 Ni O'
_chemical_formula_weight         439.92
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.709(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.4405(3)
_cell_length_b                   10.5724(3)
_cell_length_c                   11.2680(3)
_cell_measurement_reflns_used    11389
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.5030
_cell_measurement_theta_min      3.8130
_cell_volume                     1597.81(7)
_computing_cell_refinement
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.24a (release 19-12-2012 CrysAlis171 .NET) 
(compiled Dec 19 2012,11:08:27) 
;
_computing_data_collection
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.24a (release 19-12-2012 CrysAlis171 .NET) 
(compiled Dec 19 2012,11:08:27) 
;
_computing_data_reduction
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.24a (release 19-12-2012 CrysAlis171 .NET) 
(compiled Dec 19 2012,11:08:27) 
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.3196
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_sigmaI/netI    0.0261
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21357
_diffrn_reflns_theta_full        31.50
_diffrn_reflns_theta_max         32.83
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    3.148
_exptl_absorpt_correction_T_max  0.743
_exptl_absorpt_correction_T_min  0.615
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.24a (release 19-12-2012 CrysAlis171 .NET) 
(compiled Dec 19 2012,11:08:27) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
;
_exptl_crystal_colour            'translucent red'
_exptl_crystal_density_diffrn    1.829
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.1732
_exptl_crystal_size_mid          0.1356
_exptl_crystal_size_min          0.1120
_refine_diff_density_max         0.567
_refine_diff_density_min         -0.599
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         5511
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0279
_refine_ls_R_factor_gt           0.0224
_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^)+(0.0189P)^2^+0.6760P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0470
_refine_ls_wR_factor_ref         0.0499
_reflns_number_gt                4858
_reflns_number_total             5511
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cs6b02269_si_002.cif
_cod_data_source_block           alb355_2d
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4516709