##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in          #
# Acta Crystallographica Section E. It conforms to the requirements of       #
# Notes for Authors for Acta Crystallographica Section E, and has been       #
# peer reviewed under the auspices of the IUCr Commission on Journals.       #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic.                                       #
#                                                                            #
# Software is freely available for graphical display of the structure(s)     #
# in this CIF. For information consult the CIF software page                 #
# http://www.iucr.org/resources/cif/software.                                #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
#                                                                            #
##############################################################################
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
Bis{N-[(diethylamino)dimethylsilyl]anilinido-
κ²N,N'}nickel(II)
;
_chemical_name_common     ?
_chemical_formula_moiety     'C24 H42 N4 Ni Si2'
_chemical_formula_sum     'C24 H42 N4 Ni Si2'
_chemical_formula_iupac     '[Ni (C12 H21 N2 Si)2]'
_chemical_formula_weight     501.49
_chemical_melting_point_gt     451
_chemical_melting_point_lt     452
_symmetry_cell_setting     orthorhombic
_symmetry_space_group_name_H-M     'F d d 2'
_symmetry_space_group_name_Hall     'F 2 -2d'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, -y, z'
    'x+1/4, -y+1/4, z+1/4'
    '-x+1/4, y+1/4, z+1/4'
    'x, y+1/2, z+1/2'
    '-x, -y+1/2, z+1/2'
    'x+1/4, -y+3/4, z+3/4'
    '-x+1/4, y+3/4, z+3/4'
    'x+1/2, y, z+1/2'
    '-x+1/2, -y, z+1/2'
    'x+3/4, -y+1/4, z+3/4'
    '-x+3/4, y+1/4, z+3/4'
    'x+1/2, y+1/2, z'
    '-x+1/2, -y+1/2, z'
    'x+3/4, -y+3/4, z+1/4'
    '-x+3/4, y+3/4, z+1/4'
_cell_length_a     21.2631(11)
_cell_length_b     30.0347(16)
_cell_length_c     8.6228(5)
_cell_angle_alpha     90.00
_cell_angle_beta     90.00
_cell_angle_gamma     90.00
_cell_volume     5506.8(5)
_cell_formula_units_Z     8
_cell_measurement_reflns_used     2035
_cell_measurement_theta_min     2.129
_cell_measurement_theta_max     26.356
_cell_measurement_temperature     295(2)
_exptl_crystal_description     'Block'
_exptl_crystal_colour     'red'
_exptl_crystal_size_max     0.25
_exptl_crystal_size_mid     0.20
_exptl_crystal_size_min     0.20
_exptl_crystal_density_diffrn     1.210
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     2160
_exptl_absorpt_coefficient_mu     0.809
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Sheldrick, 1996)'
_exptl_absorpt_correction_T_min     0.8233
_exptl_absorpt_correction_T_max     0.8549
_exptl_special_details
;
;
_diffrn_ambient_temperature     295(2)
_diffrn_radiation_type     'MoK\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     'graphite'
_diffrn_measurement_device_type     'Bruker SMART CCD'
_diffrn_measurement_method     'φ and ω scan'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     6217
_diffrn_reflns_av_R_equivalents     0.0294
_diffrn_reflns_av_sigmaI/netI     0.0286
_diffrn_reflns_theta_min     2.35
_diffrn_reflns_theta_max     25.50
_diffrn_reflns_theta_full     25.50
_diffrn_measured_fraction_theta_max     0.999
_diffrn_measured_fraction_theta_full     0.999
_diffrn_reflns_limit_h_min     -25
_diffrn_reflns_limit_h_max     22
_diffrn_reflns_limit_k_min     -36
_diffrn_reflns_limit_k_max     34
_diffrn_reflns_limit_l_min     -10
_diffrn_reflns_limit_l_max     10
_diffrn_standards_number     ?
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     ?
_refine_special_details
;
 Refinement of F² against ALL reflections. The weighted
 R--factor wR and goodness of fit S are based on
 F², conventional R--factors R are based on F,
 with F set to zero for negative F². The threshold expression
 of F² > σ(F²) is used only for calculating
 R--factors(gt) etc. and is not relevant to the choice of
 reflections for refinement. R--factors based on F² are
 statistically about twice as large as those based on F, and
 R--factors based on ALL data will be even larger.
;
_reflns_number_total     2414
_reflns_number_gt     2145
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0462
_refine_ls_R_factor_gt     0.0399
_refine_ls_wR_factor_gt     0.1001
_refine_ls_wR_factor_ref     0.1041
_refine_ls_goodness_of_fit_ref     1.042
_refine_ls_restrained_S_all     1.041
_refine_ls_number_reflns     2414
_refine_ls_number_parameters     141
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
                 'calc w=1/[σ²(Fo²)+(0.0724P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.477
_refine_diff_density_min     -0.199
_refine_ls_extinction_method     'none'
_refine_ls_extinction_coef     ?
_refine_ls_abs_structure_details     'Flack (1983), 1038 Friedel pairs'
_refine_ls_abs_structure_Flack     0.012(17)
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'C' 'C' 0.0033 0.0016
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'H' 'H' 0.0000 0.0000
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'N' 'N' 0.0061 0.0033
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Si' 'Si' 0.0817 0.0704
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Ni' 'Ni' 0.3393 1.1124
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'SMART (Bruker, 2000)'
_computing_cell_refinement     'SAINT (Bruker, 2000)'
_computing_data_reduction     'SAINT (Bruker, 2000)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics     'SHELXTL  (Sheldrick, 2008)'
_computing_publication_material     'SHELXL97 (Sheldrick, 2008)'
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_symmetry_multiplicity
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Ni Ni1 0.7500 0.2500 0.59583(5) 0.03740(17) Uani d S 1 2 . .
    Si Si1 0.62152(4) 0.24725(3) 0.62421(11) 0.0448(3) Uani d . 1 1 . .
    N N1 0.67563(11) 0.23000(10) 0.4923(4) 0.0430(6) Uani d . 1 1 . .
    N N2 0.67555(11) 0.28051(8) 0.7349(4) 0.0426(6) Uani d . 1 1 . .
    C C1 0.67006(15) 0.20291(10) 0.3645(4) 0.0431(7) Uani d . 1 1 . .
    C C2 0.72350(19) 0.18285(13) 0.2987(4) 0.0564(9) Uani d . 1 1 . .
    H H2A 0.7629 0.1889 0.3405 0.068 Uiso calc R 1 1 . .
    C C3 0.7188(2) 0.15423(13) 0.1727(4) 0.0622(10) Uani d . 1 1 . .
    H H3A 0.7550 0.1413 0.1318 0.075 Uiso calc R 1 1 . .
    C C4 0.6615(2) 0.14486(13) 0.1082(5) 0.0700(11) Uani d . 1 1 . .
    H H4A 0.6585 0.1255 0.0244 0.084 Uiso calc R 1 1 . .
    C C5 0.6092(2) 0.16427(14) 0.1681(5) 0.0663(11) Uani d . 1 1 . .
    H H5A 0.5702 0.1585 0.1233 0.080 Uiso calc R 1 1 . .
    C C6 0.61285(17) 0.19221(13) 0.2936(4) 0.0567(9) Uani d . 1 1 . .
    H H6A 0.5760 0.2045 0.3330 0.068 Uiso calc R 1 1 . .
    C C7 0.58850(18) 0.20036(14) 0.7411(5) 0.0668(11) Uani d . 1 1 . .
    H H7A 0.5435 0.2026 0.7434 0.100 Uiso calc R 1 1 . .
    H H7B 0.6046 0.2019 0.8449 0.100 Uiso calc R 1 1 . .
    H H7C 0.6005 0.1725 0.6949 0.100 Uiso calc R 1 1 . .
    C C8 0.55404(18) 0.28164(14) 0.5536(7) 0.0819(15) Uani d . 1 1 . .
    H H8A 0.5153 0.2690 0.5902 0.123 Uiso calc R 1 1 . .
    H H8B 0.5540 0.2821 0.4423 0.123 Uiso calc R 1 1 . .
    H H8C 0.5582 0.3115 0.5921 0.123 Uiso calc R 1 1 . .
    C C9 0.6760(2) 0.27464(13) 0.9052(5) 0.0579(9) Uani d . 1 1 . .
    H H9A 0.7149 0.2870 0.9452 0.069 Uiso calc R 1 1 . .
    H H9B 0.6764 0.2430 0.9274 0.069 Uiso calc R 1 1 . .
    C C10 0.6211(2) 0.29574(18) 0.9940(7) 0.0892(15) Uani d . 1 1 . .
    H H10A 0.6261 0.2903 1.1030 0.134 Uiso calc R 1 1 . .
    H H10B 0.5822 0.2829 0.9592 0.134 Uiso calc R 1 1 . .
    H H10C 0.6205 0.3273 0.9754 0.134 Uiso calc R 1 1 . .
    C C11 0.67674(16) 0.32842(11) 0.6879(5) 0.0531(9) Uani d . 1 1 . .
    H H11A 0.6419 0.3436 0.7375 0.064 Uiso calc R 1 1 . .
    H H11B 0.6704 0.3303 0.5766 0.064 Uiso calc R 1 1 . .
    C C12 0.73718(17) 0.35238(12) 0.7289(6) 0.0634(10) Uani d . 1 1 . .
    H H12A 0.7347 0.3828 0.6948 0.095 Uiso calc R 1 1 . .
    H H12B 0.7719 0.3379 0.6787 0.095 Uiso calc R 1 1 . .
    H H12C 0.7432 0.3516 0.8392 0.095 Uiso calc R 1 1 . .
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_22
    _atom_site_aniso_U_33
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_23
    Ni1 0.0262(3) 0.0458(3) 0.0402(3) -0.0003(2) 0.000 0.000
    Si1 0.0273(4) 0.0509(5) 0.0561(8) 0.0002(3) 0.0019(4) -0.0001(4)
    N1 0.0295(13) 0.0548(16) 0.0446(15) -0.0033(11) -0.0011(12) 0.0014(13)
    N2 0.0320(13) 0.0449(15) 0.0510(16) 0.0044(10) 0.0024(13) 0.0001(13)
    C1 0.0439(17) 0.0488(17) 0.0365(18) -0.0049(13) -0.0020(14) 0.0065(14)
    C2 0.0478(19) 0.075(2) 0.046(2) -0.0021(17) -0.0036(16) -0.0034(17)
    C3 0.073(3) 0.070(2) 0.0439(19) 0.008(2) 0.004(2) -0.0073(18)
    C4 0.106(3) 0.063(2) 0.0407(19) -0.013(2) -0.009(2) -0.0014(18)
    C5 0.073(3) 0.075(3) 0.052(2) -0.018(2) -0.012(2) 0.0021(19)
    C6 0.048(2) 0.066(2) 0.056(2) -0.0136(16) -0.0102(18) 0.0067(17)
    C7 0.062(2) 0.070(2) 0.068(3) -0.0159(19) 0.021(2) 0.001(2)
    C8 0.0393(19) 0.080(3) 0.126(5) 0.0105(18) -0.028(2) 0.004(3)
    C9 0.063(2) 0.059(2) 0.052(2) 0.0005(17) 0.0074(18) -0.0018(18)
    C10 0.089(3) 0.102(3) 0.077(3) 0.010(2) 0.027(3) -0.012(3)
    C11 0.0448(18) 0.0486(19) 0.066(2) 0.0059(14) 0.0031(16) -0.0046(16)
    C12 0.061(2) 0.047(2) 0.082(3) -0.0021(16) -0.010(2) -0.0029(19)
_geom_special_details
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix. The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry. An approximate (isotropic)
 treatment of cells.u.'s is used for estimating s.u.'s involving l.s. planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Ni1 N1 . 1.913(3) ?
    Ni1 N1 14_655 1.913(3) ?
    Ni1 N2 14_655 2.187(3) ?
    Ni1 N2 . 2.187(3) ?
    Ni1 Si1 14_655 2.7441(8) ?
    Ni1 Si1 . 2.7441(8) ?
    Si1 N1 . 1.699(3) ?
    Si1 N2 . 1.797(3) ?
    Si1 C7 . 1.869(4) ?
    Si1 C8 . 1.870(4) ?
    N1 C1 . 1.375(4) ?
    N2 C9 . 1.479(5) ?
    N2 C11 . 1.495(4) ?
    C1 C6 . 1.399(5) ?
    C1 C2 . 1.406(5) ?
    C2 C3 . 1.389(5) ?
    C2 H2A . 0.9300 ?
    C3 C4 . 1.369(6) ?
    C3 H3A . 0.9300 ?
    C4 C5 . 1.359(6) ?
    C4 H4A . 0.9300 ?
    C5 C6 . 1.372(6) ?
    C5 H5A . 0.9300 ?
    C6 H6A . 0.9300 ?
    C7 H7A . 0.9600 ?
    C7 H7B . 0.9600 ?
    C7 H7C . 0.9600 ?
    C8 H8A . 0.9600 ?
    C8 H8B . 0.9600 ?
    C8 H8C . 0.9600 ?
    C9 C10 . 1.534(6) ?
    C9 H9A . 0.9700 ?
    C9 H9B . 0.9700 ?
    C10 H10A . 0.9600 ?
    C10 H10B . 0.9600 ?
    C10 H10C . 0.9600 ?
    C11 C12 . 1.515(5) ?
    C11 H11A . 0.9700 ?
    C11 H11B . 0.9700 ?
    C12 H12A . 0.9600 ?
    C12 H12B . 0.9600 ?
    C12 H12C . 0.9600 ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    N1 Ni1 N1 . 14_655 124.35(18) ?
    N1 Ni1 N2 . 14_655 136.28(10) ?
    N1 Ni1 N2 14_655 14_655 77.82(11) ?
    N1 Ni1 N2 . . 77.82(11) ?
    N1 Ni1 N2 14_655 . 136.28(10) ?
    N2 Ni1 N2 14_655 . 113.51(15) ?
    N1 Ni1 Si1 . 14_655 150.95(9) ?
    N1 Ni1 Si1 14_655 14_655 37.73(9) ?
    N2 Ni1 Si1 14_655 14_655 40.81(7) ?
    N2 Ni1 Si1 . 14_655 131.23(8) ?
    N1 Ni1 Si1 . . 37.73(9) ?
    N1 Ni1 Si1 14_655 . 150.95(9) ?
    N2 Ni1 Si1 14_655 . 131.23(8) ?
    N2 Ni1 Si1 . . 40.81(7) ?
    Si1 Ni1 Si1 14_655 . 169.77(4) ?
    N1 Si1 N2 . . 95.28(13) ?
    N1 Si1 C7 . . 112.69(18) ?
    N2 Si1 C7 . . 111.89(18) ?
    N1 Si1 C8 . . 118.0(2) ?
    N2 Si1 C8 . . 110.88(17) ?
    C7 Si1 C8 . . 107.7(2) ?
    C7 Si1 Ni1 . . 116.41(13) ?
    C8 Si1 Ni1 . . 135.91(16) ?
    C1 N1 Si1 . . 131.2(2) ?
    C1 N1 Ni1 . . 129.1(2) ?
    Si1 N1 Ni1 . . 98.73(15) ?
    C9 N2 C11 . . 112.6(3) ?
    C9 N2 Si1 . . 117.7(2) ?
    C11 N2 Si1 . . 113.7(2) ?
    C9 N2 Ni1 . . 119.3(2) ?
    C11 N2 Ni1 . . 104.02(19) ?
    Si1 N2 Ni1 . . 86.48(12) ?
    N1 C1 C6 . . 124.1(3) ?
    N1 C1 C2 . . 120.5(3) ?
    C6 C1 C2 . . 115.4(3) ?
    C3 C2 C1 . . 121.5(4) ?
    C3 C2 H2A . . 119.2 ?
    C1 C2 H2A . . 119.2 ?
    C4 C3 C2 . . 120.6(4) ?
    C4 C3 H3A . . 119.7 ?
    C2 C3 H3A . . 119.7 ?
    C5 C4 C3 . . 119.1(4) ?
    C5 C4 H4A . . 120.4 ?
    C3 C4 H4A . . 120.4 ?
    C4 C5 C6 . . 121.0(4) ?
    C4 C5 H5A . . 119.5 ?
    C6 C5 H5A . . 119.5 ?
    C5 C6 C1 . . 122.3(4) ?
    C5 C6 H6A . . 118.8 ?
    C1 C6 H6A . . 118.8 ?
    Si1 C7 H7A . . 109.5 ?
    Si1 C7 H7B . . 109.5 ?
    H7A C7 H7B . . 109.5 ?
    Si1 C7 H7C . . 109.5 ?
    H7A C7 H7C . . 109.5 ?
    H7B C7 H7C . . 109.5 ?
    Si1 C8 H8A . . 109.5 ?
    Si1 C8 H8B . . 109.5 ?
    H8A C8 H8B . . 109.5 ?
    Si1 C8 H8C . . 109.5 ?
    H8A C8 H8C . . 109.5 ?
    H8B C8 H8C . . 109.5 ?
    N2 C9 C10 . . 116.2(4) ?
    N2 C9 H9A . . 108.2 ?
    C10 C9 H9A . . 108.2 ?
    N2 C9 H9B . . 108.2 ?
    C10 C9 H9B . . 108.2 ?
    H9A C9 H9B . . 107.4 ?
    C9 C10 H10A . . 109.5 ?
    C9 C10 H10B . . 109.5 ?
    H10A C10 H10B . . 109.5 ?
    C9 C10 H10C . . 109.5 ?
    H10A C10 H10C . . 109.5 ?
    H10B C10 H10C . . 109.5 ?
    N2 C11 C12 . . 114.1(3) ?
    N2 C11 H11A . . 108.7 ?
    C12 C11 H11A . . 108.7 ?
    N2 C11 H11B . . 108.7 ?
    C12 C11 H11B . . 108.7 ?
    H11A C11 H11B . . 107.6 ?
    C11 C12 H12A . . 109.5 ?
    C11 C12 H12B . . 109.5 ?
    H12A C12 H12B . . 109.5 ?
    C11 C12 H12C . . 109.5 ?
    H12A C12 H12C . . 109.5 ?
    H12B C12 H12C . . 109.5 ?
data_global
_journal_date_recd_electronic     2012-02-22
_journal_date_accepted     2012-02-26
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2012
_journal_volume     68
_journal_issue      4
_journal_page_first     m357
_journal_page_last     m357
_journal_paper_category     QM
_journal_paper_doi     10.1107/S1600536812008550
_journal_coeditor_code     RK2340
_publ_contact_author_name     'Juan Chen'
_publ_contact_author_address
;
Department of Chemistry
Taiyuan Normal University
Taiyuan 030031
People's Republic of China
;
_publ_contact_author_email     sdbai@sxu.edu.cn
_publ_contact_author_fax     +86-351-7011743
_publ_contact_author_phone     +86-351-7011743
_publ_section_title
;\
Bis{N-[(diethylamino)dimethylsilyl]anilinido-κ²N,N'}\
nickel(II)
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Chen, Juan' .
;
Department of Chemistry
Taiyuan Teachers College
Taiyuan 030031
People's Republic of China
;
    'Li, Jing' .
;
College of Chemistry and Chemical Engineering, Shanxi University, Taiyuan
030006, People's Republic of China
;
