Reductions of Challenging Organic Substrates by a Nickel Complex of a Noninnocent Crown Carbene Ligand
Neil J. Findlay; Stuart R. Park; Franziska Schoenebeck; Elise Cahard; Sheng-ze Zhou; Leonard E. A. Berlouis; Mark D. Spicer; Tell Tuttle; John A. Murphy; Journal of the American Chemical Society 132 (2010) 15462–15464; doi:10.1021/ja107703n

data_4103460
_publ_section_title
;
 Reductions of Challenging Organic Substrates by a Nickel Complex of a
 Noninnocent Crown Carbene Ligand
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15462
_journal_page_last               15464
_journal_paper_doi               10.1021/ja107703n
_journal_volume                  132
_journal_year                    2010
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C24 H32 I2 N8 Ni1'
_chemical_formula_sum            'C24 H32 I2 N8 Ni'
_chemical_formula_weight         745.08
_chemical_name_common            NiTetI2
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           139
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      139
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2007-10-01T11:49:28-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.9439(3)
_cell_length_b                   8.9439(3)
_cell_length_c                   18.6755(6)
_cell_measurement_reflns_used    5812
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      3
_cell_measurement_wavelength     0.71073
_cell_volume                     1493.92(9)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF99 (Beurskens et al, 1999)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.51881E-1
_diffrn_orient_matrix_UB_12      -0.955972E-1
_diffrn_orient_matrix_UB_13      -0.124283E-1
_diffrn_orient_matrix_UB_21      0.503478E-1
_diffrn_orient_matrix_UB_22      -0.2375E-3
_diffrn_orient_matrix_UB_23      -0.478071E-1
_diffrn_orient_matrix_UB_31      0.852579E-1
_diffrn_orient_matrix_UB_32      -0.580324E-1
_diffrn_orient_matrix_UB_33      0.206689E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_unetI/netI     0.0119
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            6131
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.22
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    2.742
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             732
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.622
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.166
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     45
_refine_ls_number_reflns         542
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.166
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0290
_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^)+(0.0493P)^2^+3.1094P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0810
_refine_ls_wR_factor_ref         0.0824
_reflns_number_gt                505
_reflns_number_total             542
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja107703n_si_002.cif
_cod_data_source_block           stuartp9
_cod_database_code               4103460