Synthesis and Catalytic Activity of a Pincer-Type Bis(imidazolin-2-ylidene) Nickel(II) Complex
Inamoto, Kiyofumi; Kuroda, Jun-ichi; Hiroya, Kou; Noda, Yukio; Watanabe, Masashi; Sakamoto, Takao; Organometallics 25 (2006) 3095–; doi:10.1021/om060043+

data_4083822
_publ_section_title
;
 Synthesis and Catalytic Activity of a Pincer-Type
 Bis(imidazolin-2-ylidene) Nickel(II) Complex
;
_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              3095
_journal_paper_doi               10.1021/om060043+
_journal_volume                  25
_journal_year                    2006
_chemical_formula_moiety         'C13 H13 Br N5 Ni, Br'
_chemical_formula_sum            'C13 H13 Br2 N5 Ni'
_chemical_formula_weight         457.77
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_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                90.000
_cell_angle_beta                 97.224(6)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   7.7014(8)
_cell_length_b                   12.2733(6)
_cell_length_c                   16.2955(8)
_cell_measurement_reflns_used    43
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.42
_cell_measurement_theta_min      10.26
_cell_volume                     1528.05(19)
_computing_cell_refinement       'MXC (MacScience Co. Ltd.)'
_computing_data_collection       'MXC (MacScience Co. Ltd.)'
_computing_data_reduction        'pCheck_X13 (Komiyama & Noda, 2004)'
_computing_molecular_graphics    'PLATON (Spek, 2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'CrystalStructure (Rigaku Co. Ltd.)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measurement_device_type  'Huber 511 4-circle deffractometer'
_diffrn_measurement_method       'profile data from \q/2\q scans'
_diffrn_radiation_monochromator  none
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_av_sigmaI/netI    0.1274
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            3536
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         2.08
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.499
_exptl_absorpt_correction_T_max  0.526
_exptl_absorpt_correction_T_min  0.373
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'DABEX (K. TORIUMI,  1977)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.990
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.577
_refine_diff_density_min         -0.480
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       0.0050(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     198
_refine_ls_number_reflns         3238
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0414
_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^)+(0.0368P)^2^+4.1473P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0881
_refine_ls_wR_factor_ref         0.0934
_reflns_number_gt                2695
_reflns_number_total             3238
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om060043%2Bsi20060116_094926.cif
_cod_data_source_block           complex_2
_cod_original_sg_symbol_H-M      P21/C
_cod_database_code               4083822