(<i>E</i>)-<i>N</i>-(1<i>H</i>-Pyrrol-2-ylmethylidene)-2-{[(<i>E</i>)-(1<i>H</i>-pyrrol-2-ylmethylidene)amino]methyl}aniline
Raghuvarman, B.; Gayathri, Jayagopi; Selvan, Kumar Sangeetha; Sugumar, P.; Ponnuswamy, M. N.; IUCrData 2 (2017) x170540–; doi:10.1107/S2414314617005405

data_1546663
_publ_section_title
;
 (<i>E</i>)-<i>N</i>-(1<i>H</i>-Pyrrol-2-ylmethylidene)-2-{[(<i>E</i>)-(1<i>H</i>-pyrrol-2-ylmethylidene)amino]methyl}aniline
;
_journal_coeditor_code           SU4142
_journal_issue                   4
_journal_name_full               IUCrData
_journal_page_first              x170540
_journal_paper_doi               10.1107/S2414314617005405
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          'C17 H16 N4'
_chemical_formula_moiety         'C17 H16 N4'
_chemical_formula_sum            'C17 H16 N4'
_chemical_formula_weight         276.34
_chemical_name_common
(<i>E</i>)-<i>N</i>-(1<i>H</i>-Pyrrol-2-ylmethylidene)-2-{[(<i>E</i>)-(1<i>H</i>-pyrrol-2-ylmethylidene)amino]methyl}aniline
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 102.558(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.968(4)
_cell_length_b                   15.529(6)
_cell_length_c                   10.119(4)
_cell_measurement_reflns_used    3322
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.498
_cell_measurement_theta_min      2.444
_cell_volume                     1528.9(10)
_computing_cell_refinement
;
SAINT (Bruker, 2008)
;
_computing_data_collection
;
APEX2 (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009) and Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART APEXII area-detector'
_diffrn_measurement_method       '\w and \f 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  0.0553
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            18751
_diffrn_reflns_theta_full        24.498
_diffrn_reflns_theta_max         24.498
_diffrn_reflns_theta_min         2.444
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_description       Block
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.148
_refine_diff_density_min         -0.136
_refine_ls_extinction_coef       0.0068(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         5057
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.0905
_refine_ls_R_factor_gt           0.0433
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0351P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0759
_refine_ls_wR_factor_ref         0.0915
_reflns_number_gt                3322
_reflns_number_total             5057
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su4142sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1528.9(11)
_cod_database_code               1546663
_cod_database_fobs_code          1546663
_shelx_hkl_checksum              39007
_shelx_res_checksum              67099