2,6-Bis[1-(2,6-dimethylphenylimino)ethyl]pyridine
Huang, Yuan-Biao; Ma, Xiu-Ling; Zheng, Si-Ning; Chen, Jian-Xin; Wei, Chun-Xia; Acta Crystallographica Section E 62 (2006) o3044–o3045; doi:10.1107/S1600536806023610

data_2209553
_publ_section_title
;
 2,6-Bis[1-(2,6-dimethylphenylimino)ethyl]pyridine
;
_journal_coeditor_code           HK2065
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3044
_journal_page_last               o3045
_journal_paper_doi               10.1107/S1600536806023610
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C25 H27 N3'
_chemical_formula_moiety         'C25 H27 N3'
_chemical_formula_sum            'C25 H27 N3'
_chemical_formula_weight         369.51
_chemical_name_systematic
;
2,6-Bis[1-(2,6-dimethylphenylimino)ethyl]pyridine
;
_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                 105.92(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.340(6)
_cell_length_b                   14.433(5)
_cell_length_c                   15.185(7)
_cell_measurement_reflns_used    4978
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.12
_cell_volume                     2179.2(18)
_computing_cell_refinement       TEXSAN
_computing_data_collection
'TEXSAN (Molecular Structure Corporation, 1998)'
_computing_data_reduction        TEXSAN
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1993)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku Weissenberg IP'
_diffrn_measurement_method       \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  0.0334
_diffrn_reflns_av_sigmaI/netI    0.0317
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20802
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.12
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_T_max  0.994
_exptl_absorpt_correction_T_min  0.861
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'(TEXSAN; Molecular Structure Corporation, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.126
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.58
_exptl_crystal_size_min          0.55
_refine_diff_density_max         0.249
_refine_diff_density_min         -0.199
_refine_ls_extinction_coef       0.025(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         4978
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0527
_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^)+(0.0998P)^2^+0.19P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1710
_refine_ls_wR_factor_ref         0.1802
_reflns_number_gt                3655
_reflns_number_total             4978
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2065.cif
_cod_data_source_block           I
_cod_original_cell_volume        2179.2(17)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2209553
_cod_database_fobs_code          2209553