2,6-Bis[1-(2-isopropylphenylimino)ethyl]pyridine
Giuseppe Agrifoglio; Julian Reyes; Reinaldo Atencio; Alexander Briceño; Acta Crystallographica Section E 64 (2008) o28–o29; doi:10.1107/S1600536807060254

data_2217075
_publ_section_title
;
 2,6-Bis[1-(2-isopropylphenylimino)ethyl]pyridine
;
_journal_coeditor_code           HB2609
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o28
_journal_page_last               o29
_journal_paper_doi               10.1107/S1600536807060254
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C27 H31 N3'
_chemical_formula_moiety         'C27 H31 N3'
_chemical_formula_sum            'C27 H31 N3'
_chemical_formula_weight         397.55
_chemical_name_systematic
;
2,6-Bis[1-(2-isopropylphenylimino)ethyl]pyridine
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.551(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.9462(18)
_cell_length_b                   6.791(4)
_cell_length_c                   21.801(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      38.36
_cell_measurement_theta_min      32.15
_cell_volume                     2428.4(15)
_computing_cell_refinement
;
MSC/AFC Diffractometer Control Software (Molecular
Structure Corporation, 1993)
;
_computing_data_collection
;
MSC/AFC Diffractometer Control Software (Molecular
Structure Corporation, 1993)
;
_computing_data_reduction
;
TEXSAN (Molecular Structure Corporation, 1999)
;
_computing_molecular_graphics
;
SHELXTL-NT (Bruker, 1998) and DIAMOND
(Brandenburg, 1999)
;
_computing_publication_material
;
SHELXTL-NT (Bruker, 1998) and PLATON (Spek, 2003)
;
_computing_structure_refinement  'SHELXTL-NT (Bruker, 1998)'
_computing_structure_solution    'SHELXTL-NT (Bruker, 1998)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku AFC-7S'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0163
_diffrn_reflns_av_sigmaI/netI    0.0281
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            4402
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.93
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.064
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.963
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.087
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.240
_refine_diff_density_min         -0.182
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         4248
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1062
_refine_ls_R_factor_gt           0.0606
_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^)+(0.0887P)^2^+0.6215P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1565
_refine_ls_wR_factor_ref         0.1883
_reflns_number_gt                2520
_reflns_number_total             4248
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2609.cif
_cod_data_source_block           I
_cod_original_cell_volume        2428.3(16)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2217075
_cod_database_fobs_code          2217075