4-<i>tert</i>-Butyl-2-(4-pyridyl)-<i>N</i>,<i>N</i>'-bis(trimethylsilyl)propane-1,3-diimine
Xia Chen; Li Wang; Shu-Ping Huang; Dian-Sheng Liu; Acta Crystallographica Section E 60 (2004) o473–o475; doi:10.1107/S1600536804004222

data_2203299
_publ_section_title
4-<i>tert</i>-Butyl-2-(4-pyridyl)-<i>N</i>,<i>N</i>'-bis(trimethylsilyl)propane-1,3-diimine
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o473
_journal_page_last               o475
_journal_paper_doi               10.1107/S1600536804004222
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C18 H33 N3 Si2'
_chemical_formula_moiety         'C18 H33 N3 Si2'
_chemical_formula_sum            'C18 H33 N3 Si2'
_chemical_formula_weight         347.65
_chemical_name_systematic
;
4-tert-Butyl-2-(4-pyridyl)-N,N'-bis(trimethylsilyl)propane-1,3-diimine
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                97.952(3)
_cell_angle_beta                 93.786(3)
_cell_angle_gamma                96.541(3)
_cell_formula_units_Z            2
_cell_length_a                   6.2160(10)
_cell_length_b                   10.011(2)
_cell_length_c                   16.911(3)
_cell_measurement_reflns_used    2596
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      27.448
_cell_measurement_theta_min      2.440
_cell_volume                     1031.9(3)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXTL/PC (Sheldrick, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'oil sealed'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0158
_diffrn_reflns_av_sigmaI/netI    0.0367
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            4270
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.07
_diffrn_standards_decay_%        2.0
_exptl_absorpt_coefficient_mu    0.176
_exptl_absorpt_correction_T_max  0.9657
_exptl_absorpt_correction_T_min  0.9492
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.119
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             380
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.332
_refine_diff_density_min         -0.256
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         3553
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0474
_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^)+(0.0664P)^2^+0.1703P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1165
_refine_ls_wR_factor_ref         0.1206
_reflns_number_gt                3198
_reflns_number_total             3553
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fl6086.cif
_cod_data_source_block           I
_cod_original_cell_volume        1031.7(4)
_cod_database_code               2203299
_cod_database_fobs_code          2203299