Nickel Complexes Based on Tridentate Pyrazolyl Ligands for Highly Efficient Dimerization of Ethylene to 1-Butene
Ajellal, Noureddine; Kuhn, Maria C. A.; Boff, Andressa D. G.; Hörner, Manfredo; Thomas, Christophe M.; Carpentier, Jean-François; Casagrande, Osvaldo L.; Organometallics 25 (2006) 1213–1216; doi:10.1021/om050920w

data_4074825
_publ_section_title
;
 Nickel Complexes Based on Tridentate Pyrazolyl Ligands for Highly
 Efficient Dimerization of Ethylene to 1-Butene
;
_journal_coden_ASTM              ORGND7
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              1213
_journal_page_last               1216
_journal_paper_doi               10.1021/om050920w
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C14 H25 Cl2 N5 Ni O'
_chemical_formula_weight         409.00
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.2841(4)
_cell_length_b                   13.7542(4)
_cell_length_c                   9.0503(2)
_cell_measurement_temperature    295(2)
_cell_volume                     1902.56(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0182
_diffrn_reflns_av_sigmaI/netI    0.0145
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            38947
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    1.310
_exptl_absorpt_correction_T_max  0.7983
_exptl_absorpt_correction_T_min  0.6570
_exptl_absorpt_correction_type   'analytical, (Alcock, 1970)'
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.558
_refine_diff_density_min         -0.595
_refine_diff_density_rms         0.214
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.005(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.246
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         3503
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.246
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0221
_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^)+(0.0652P)^2^+0.0666P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0673
_refine_ls_wR_factor_ref         0.0882
_reflns_number_gt                3455
_reflns_number_total             3503
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om050920wsi20051023_041628.cif
_cod_data_source_block           global
_cod_original_sg_symbol_H-M      Pna2(1)
_cod_database_code               4074825