Nickel(0) Complexes of Acyclic Polyunsaturated Aza Ligands
Brun, Sandra; Torres, Óscar; Pla-Quintana, Anna; Roglans, Anna; Goddard, Richard; Pörschke, Klaus-Richard; Organometallics 32 (2013) 1710–; doi:10.1021/om301160m

data_4080388
_publ_section_title
;
 Nickel(0) Complexes of Acyclic Polyunsaturated Aza Ligands
;
_journal_issue                   6
_journal_name_full               Organometallics
_journal_page_first              1710
_journal_paper_doi               10.1021/om301160m
_journal_volume                  32
_journal_year                    2013
_chemical_compound_source        tetrahydrofuran
_chemical_formula_moiety         'C24 H28 N2 Ni O4 S2'
_chemical_formula_sum            'C24 H28 N2 Ni O4 S2'
_chemical_formula_weight         531.31
_chemical_name_systematic
;
 N,N'-bis(4-tolylsulfonyl)-
 4,9-diazadodeca-1,11-diene-6-yne-nickel
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      60
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_code                CHS-CD-136-00
_audit_creation_date             2012-08-15
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.0828(13)
_cell_length_b                   12.9661(16)
_cell_length_c                   15.6133(19)
_cell_measurement_reflns_used    9823
_cell_measurement_temperature    100
_cell_measurement_theta_max      36.7565
_cell_measurement_theta_min      2.4176
_cell_volume                     2243.6(5)
_computing_cell_refinement       'SAINT software (Bruker AXS, 2004)'
_computing_data_collection       'APEX2 (Bruker AXS, 2008)'
_computing_data_reduction        'SAINT software (Bruker AXS, 2004)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact GbR, 2005)'
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (G. M. Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (G. M. Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 66.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker-AXS Kappa Mach3 APEX-II'
_diffrn_measurement_method       'CCD \f- and \w-scans'
_diffrn_radiation_monochromator  'Incoatec Helios mirrors'
_diffrn_radiation_source         '0.2 x 2mm^2^ focus rotating anode'
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_av_sigmaI/netI    0.0104
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            82304
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         36.98
_diffrn_reflns_theta_min         2.42
_exptl_absorpt_coefficient_mu    1.087
_exptl_absorpt_correction_T_max  0.89672
_exptl_absorpt_correction_T_min  0.74631
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'SADABS (Bruker AXS, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_description       plate
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.213
_exptl_crystal_size_mid          0.211
_exptl_crystal_size_min          0.118
_refine_diff_density_max         0.749
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         5585
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0276
_refine_ls_R_factor_gt           0.0246
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0382P)^2^+0.8230P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0720
_refine_ls_wR_factor_ref         0.0736
_reflns_number_gt                5130
_reflns_number_total             5585
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om301160m_si_002.cif
_cod_data_source_block           3
_cod_original_sg_symbol_Hall     '-p 2n 2ab '
_cod_original_sg_symbol_H-M      'p b c n'
_cod_database_code               4080388