Complementary hydrogen bonding in a new tridentate Schiff base ligand: X-ray, DFT and solution NMR studiesElectronic supplementary information (ESI) available: unit cell packing diagram for 3 (Fig. S1) and 1H NMR spectra of 3 as a function of the concentration of added H2O in CDCl3 solution (Fig. S2). See http://www.rsc.org/suppdata/nj/b3/b305946d/
Munro, Orde Q.; Strydom, Sandra D.; Grimmer, Craig D.; New Journal of Chemistry 28 (2004) 34–; doi:10.1039/b305946d

data_7050128
_publ_section_title
;
 Complementary hydrogen bonding in a new tridentate Schiff base ligand:
 X-ray, DFT and solution NMR studiesElectronic supplementary
 information (ESI) available: unit cell packing diagram for 3 (Fig. S1)
 and 1H NMR spectra of 3 as a function of the concentration of added
 H2O in CDCl3 solution (Fig. S2). See
 http://www.rsc.org/suppdata/nj/b3/b305946d/
;
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              34
_journal_paper_doi               10.1039/b305946d
_journal_volume                  28
_journal_year                    2004
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C11 H11 N3'
_chemical_formula_sum            'C11 H11 N3'
_chemical_formula_weight         185.23
_chemical_name_common            'Schiff base'
_chemical_name_systematic
;
N-[(1E)-1H-pyrrol-2-ylmethylene]benzene-1,2-diamine
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 124.22(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.373(8)
_cell_length_b                   5.489(4)
_cell_length_c                   11.369(4)
_cell_measurement_reflns_used    476
_cell_measurement_temperature    122(2)
_cell_measurement_theta_max      32
_cell_measurement_theta_min      4
_cell_volume                     948.1(9)
_computing_cell_refinement       'CrysAlis CCD 170'
_computing_data_collection       'CrysAlis CCD 170'
_computing_data_reduction        'CrysAlis RED 170'
_computing_molecular_graphics    'WinGX (Farrugia, 1999)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      122(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur2 CCD'
_diffrn_measurement_method       '\o-2\t 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  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0239
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4084
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         31.56
_diffrn_reflns_theta_min         5.28
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.9919
_exptl_absorpt_correction_T_min  0.9454
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       paralleliped
_exptl_crystal_F_000             392
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.278
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.043
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -1.2(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     144
_refine_ls_number_reflns         2065
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0361
_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^)+(0.0759P)^2^+0.0298P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1000
_refine_ls_wR_factor_ref         0.1016
_reflns_number_gt                1936
_reflns_number_total             2065
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            b305946d.txt
_cod_data_source_block           phlig1c2
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               7050128