Crystal structure of 2,3-bis[(4-<i>tert</i>-butyl-2,6-dimethylphenyl)imino]butane
Zhao, Sheng-Lan; Yuan, Jian-Chao; Zhao, Yan; Acta Crystallographica Section E 71 (2015) o258–; doi:10.1107/S2056989015005551

data_2240525
_publ_section_title
;
 Crystal structure of
 2,3-bis[(4-<i>tert</i>-butyl-2,6-dimethylphenyl)imino]butane
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o258
_journal_paper_doi               10.1107/S2056989015005551
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C28 H40 N2'
_chemical_formula_moiety         'C28 H40 N2'
_chemical_formula_sum            'C28 H40 N2'
_chemical_formula_weight         404.62
_chemical_name_common
;
2,3-Bis[(4-<i>tert</i>-butyl-2,6-dimethylphenyl)imino]butane
;
_chemical_name_systematic
4-<i>tert</i>-Butyl-<i>N</i>-{3-[(4-<i>tert</i>-butyl-2,6-dimethylphenyl)imino]butan-2-ylidene}-2,6-dimethylaniline
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.913(9)
_cell_angle_beta                 100.484(10)
_cell_angle_gamma                99.260(9)
_cell_formula_units_Z            1
_cell_length_a                   5.993(6)
_cell_length_b                   10.064(9)
_cell_length_c                   11.614(11)
_cell_measurement_reflns_used    1229
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.35
_cell_volume                     637.5(10)
_computing_cell_refinement
;
SAINT (Bruker, 2008)
;
_computing_data_collection
;
APEX2 (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXTL (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0295
_diffrn_reflns_av_sigmaI/netI    0.0633
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4557
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    0.061
_exptl_absorpt_correction_T_max  0.9892
_exptl_absorpt_correction_T_min  0.9862
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.054
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             222
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.519
_refine_diff_density_min         -0.207
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         2310
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.1535
_refine_ls_R_factor_gt           0.1024
_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^)+(0.0400P)^2^+1.2419P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2008
_refine_ls_wR_factor_ref         0.2204
_reflns_number_gt                1348
_reflns_number_total             2310
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            xu5841sup1.cif
_cod_data_source_block           I
_cod_database_code               2240525
_cod_database_fobs_code          2240525