Bis(η^3^-2-<i>tert</i>-butyl-1-trimethylsilyl-3-phenyl-1-azaallyl)nickel(II)
Hao, Junsheng; Liu, Haimei; Yuan, Hai-Yan; Acta Crystallographica Section E 67 (2011) m469–; doi:10.1107/S1600536811009469

data_2229733
_publ_section_title
;
 Bis(\h^3^-2-<i>tert</i>-butyl-1-trimethylsilyl-3-phenyl-1-azaallyl)nickel(II)
;
_journal_coeditor_code           JJ2080
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m469
_journal_paper_doi               10.1107/S1600536811009469
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Ni (C15 H24 N Si)2]'
_chemical_formula_moiety         'C30 H48 N2 Ni Si2'
_chemical_formula_sum            'C30 H48 N2 Ni Si2'
_chemical_formula_weight         551.59
_chemical_name_systematic
;
Bis(\h^3^-2-<i>tert</i>-butyl-1-trimethylsilyl-3-phenyl-1-azaallyl)nickel(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.84(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.309(6)
_cell_length_b                   9.289(6)
_cell_length_c                   16.521(9)
_cell_measurement_reflns_used    1405
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      26.72
_cell_measurement_theta_min      2.43
_cell_volume                     1576.4(16)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2009)'
_computing_data_collection       '<i>SMART</i> (Bruker, 2009)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2009)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0614
_diffrn_reflns_av_sigmaI/netI    0.0790
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7488
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    0.711
_exptl_absorpt_correction_T_max  0.8709
_exptl_absorpt_correction_T_min  0.8150
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             596
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.632
_refine_diff_density_min         -1.220
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.357
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         2776
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.357
_refine_ls_R_factor_all          0.1083
_refine_ls_R_factor_gt           0.0956
_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^)+(0.0426P)^2^+3.0952P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1811
_refine_ls_wR_factor_ref         0.1861
_reflns_number_gt                2446
_reflns_number_total             2776
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jj2080.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2229733
_cod_database_fobs_code          2229733