Crystal structure of a new 2,6-bis(imino)pyridine derivative: (1<i>E</i>,1'<i>E</i>)-1,1'-(pyridine-2,6-diyl)bis[<i>N</i>-(4-chlorophenyl)ethan-1-imine]
Rajesh, Rajagopal; Sella, E. S.; Blacque, Olivier; Rajesh, Kunjanpillai; Acta Crystallographica Section E 75 (2019) 115–118; doi:10.1107/S2056989018017966

data_2242812
_publ_section_title
;
 Crystal structure of a new 2,6-bis(imino)pyridine derivative:
 (1<i>E</i>,1'<i>E</i>)-1,1'-(pyridine-2,6-diyl)bis[<i>N</i>-(4-chlorophenyl)ethan-1-imine]
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              115
_journal_page_last               118
_journal_paper_doi               10.1107/S2056989018017966
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          'C21 H17 Cl2 N3'
_chemical_formula_moiety         'C21 H17 Cl2 N3'
_chemical_formula_sum            'C21 H17 Cl2 N3'
_chemical_formula_weight         382.27
_chemical_name_systematic
(1<i>E</i>,1'<i>E</i>)-1,1'-(Pyridine-2,6-diyl)bis[<i>N</i>-(4-chlorophenyl)ethan-1-imine]
_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     dual
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                82.261(2)
_cell_angle_beta                 88.5430(10)
_cell_angle_gamma                84.930(2)
_cell_formula_units_Z            4
_cell_length_a                   10.5375(2)
_cell_length_b                   10.8479(2)
_cell_length_c                   16.8936(3)
_cell_measurement_reflns_used    27060
_cell_measurement_temperature    160.0(10)
_cell_measurement_theta_max      33.2
_cell_measurement_theta_min      2.3
_cell_volume                     1905.85(6)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2018)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2018)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2018)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009) and Mercury (Macrae <i>et
al.</i>,  2008)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      160.0(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 200K'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            54775
_diffrn_reflns_theta_full        25.2
_diffrn_reflns_theta_max         30.5
_diffrn_reflns_theta_min         2.117
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.350
_exptl_absorpt_correction_T_max  0.941
_exptl_absorpt_correction_T_min  0.919
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2018)
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_description       block
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.468
_refine_diff_density_min         -0.673
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     473
_refine_ls_number_reflns         11604
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0387
_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^)+(0.0577P)^2^+0.5294P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1068
_refine_ls_wR_factor_ref         0.1109
_reflns_number_gt                9934
_reflns_number_total             11604
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su5463sup1.cif
_cod_data_source_block           I
_cod_database_code               2242812
_cod_database_fobs_code          2242812
_shelx_estimated_absorpt_t_min   0.884
_shelx_estimated_absorpt_t_max   0.933
_shelx_hkl_checksum              74228
_shelx_res_checksum              11112