Synthesis, Properties, and Reactivity with Carbon Dioxide of (allyl)2Ni(L) Complexes
Wu, Jianguo; Hazari, Nilay; Incarvito, Christopher D.; Organometallics 30 (2011) 3142–; doi:10.1021/om2002238

data_4064624
_publ_section_title
;
 Synthesis, Properties, and Reactivity with Carbon Dioxide of
 (allyl)2Ni(L) Complexes
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              3142
_journal_paper_doi               10.1021/om2002238
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety         'Ni N2 C33 H46'
_chemical_formula_sum            'C33 H46 N2 Ni'
_chemical_formula_weight         529.44
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 97.284(5)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   10.823(2)
_cell_length_b                   16.161(3)
_cell_length_c                   18.610(3)
_cell_measurement_reflns_used    16973
_cell_measurement_temperature    223
_cell_measurement_theta_max      27.36
_cell_measurement_theta_min      3.00
_cell_volume                     3228.8(10)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_diffrn_ambient_temperature      223
_diffrn_detector_area_resol_mean 6.849
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Rigaku Mercury275R CCD (SCX mini)'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            21830
_diffrn_reflns_theta_full        27.29
_diffrn_reflns_theta_max         27.29
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.622
_exptl_absorpt_correction_T_max  0.940
_exptl_absorpt_correction_T_min  0.775
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.089
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1144.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.710
_refine_diff_density_min         -0.370
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     340
_refine_ls_number_reflns         7113
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0617
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0636P)^2^+1.5819P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1524
_reflns_number_gt                4613
_reflns_number_total             7354
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om2002238_si_002.cif
_cod_data_source_block           COMPOUND_9
_cod_original_cell_volume        3228.7(10)
_cod_original_formula_sum        'Ni N2 C33 H46'
_cod_database_code               4064624