2,6-Bis[1-(2,4,6-trimethylphenylimino)ethyl]pyridine
Boyt, Stuart M.; Chaplin, Adrian B.; Acta Crystallographica Section E 70 (2014) o73–; doi:10.1107/S1600536813033801

data_2239122
_publ_section_title
;
 2,6-Bis[1-(2,4,6-trimethylphenylimino)ethyl]pyridine
;
_journal_coeditor_code           TK5280
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o73
_journal_paper_doi               10.1107/S1600536813033801
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C27 H31 N3'
_chemical_formula_moiety         'C27 H31 N3'
_chemical_formula_sum            'C27 H31 N3'
_chemical_formula_weight         397.55
_chemical_melting_point          ?
_chemical_name_systematic
;
2,6-Bis[1-(2,4,6-trimethylphenylimino)ethyl]pyridine
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
;
Olex2 1.2
;
_cell_angle_alpha                79.224(3)
_cell_angle_beta                 77.066(3)
_cell_angle_gamma                76.645(3)
_cell_formula_units_Z            2
_cell_length_a                   8.2098(3)
_cell_length_b                   11.4125(4)
_cell_length_c                   13.0619(4)
_cell_measurement_reflns_used    9488
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      78.0130
_cell_measurement_theta_min      3.4810
_cell_volume                     1148.65(7)
_computing_cell_refinement
;
CrysAlisPro (Agilent, 2012)
;
_computing_data_collection
;
CrysAlisPro (Agilent, 2012)
;
_computing_data_reduction
;
CrysAlisPro (Agilent, 2012)
;
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2008)'
_computing_publication_material  'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.2833
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur (Ruby, Gemini)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12720
_diffrn_reflns_theta_full        70.051
_diffrn_reflns_theta_max         70.051
_diffrn_reflns_theta_min         7.029
_exptl_absorpt_coefficient_mu    0.517
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67919
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2012)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.149
_exptl_crystal_description       block
_exptl_crystal_F_000             428
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.219
_refine_diff_density_min         -0.201
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     279
_refine_ls_number_reflns         4330
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0436
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0686P)^2^+0.3065P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1208
_refine_ls_wR_factor_ref         0.1232
_reflns_number_gt                4028
_reflns_number_total             4330
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk5280sup1.cf
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_database_code               2239122
_cod_database_fobs_code          2239122
_shelxl_version_number           .2013