Synthesis, characterization and crystal structures of the bidentate Schiff base <i>N</i>,<i>N</i>'-bis(2-nitrocinnamaldehyde)ethylenediamine and its complex with CuNCS and triphenylphosphane
Clegg, William; Harrington, Ross W.; Barati, Kazem; Habibi, Mohammad Hossein; Montazerozohori, Morteza; Lalegani, Arash; Acta Crystallographica Section C 71 (2015) –; doi:10.1107/S2053229615010815

data_2019992
_publ_section_title
;
 Synthesis, characterization and crystal structures of the bidentate
 Schiff base <i>N</i>,<i>N</i>'-bis(2-nitrocinnamaldehyde)ethylenediamine
 and its complex with CuNCS and triphenylphosphane
;
_journal_coeditor_code           LG3171
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229615010815
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C20 H18 N4 O4'
_chemical_formula_moiety         'C20 H18 N4 O4'
_chemical_formula_sum            'C20 H18 N4 O4'
_chemical_formula_weight         378.38
_chemical_name_common
(1<i>E</i>,1'<i>E</i>,2<i>E</i>,2'<i>E</i>)-<i>N</i>,<i>N</i>'-(Ethane-1,2-diyl)bis[3-(2-nitrophenyl)prop-2-en-1-imine]
_chemical_name_systematic
(<i>E</i>,<i>E</i>)-<i>N</i>,<i>N</i>'-Bis[(<i>E</i>)-3-(2-nitrophenyl)prop-2-en-1-ylidene]ethane-1,2-diamine
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 97.444(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.441(7)
_cell_length_b                   3.781(2)
_cell_length_c                   20.553(12)
_cell_measurement_reflns_used    667
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      24.85
_cell_measurement_theta_min      3.78
_cell_volume                     881.6(9)
_computing_cell_refinement
;
APEX2 (Bruker, 2006)
;
_computing_data_collection
;
APEX2 (Bruker, 2006)
;
_computing_data_reduction
;
APEX2 (Bruker, 2006)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2012)
;
_computing_publication_material
;
SHELXL2014/7 (Sheldrick, 2015) and local programs
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXTL (Sheldrick, 2008b)
;
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'thin-slice \w scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6727
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            8304
_diffrn_reflns_theta_full        23.805
_diffrn_reflns_theta_max         24.912
_diffrn_reflns_theta_min         3.785
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(TWINABS; Sheldrick, 2008a)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             396
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.194
_refine_diff_density_min         -0.190
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         3085
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0488
_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^)+(0.0714P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1209
_refine_ls_wR_factor_ref         0.1245
_reflns_number_gt                2804
_reflns_number_total             3085
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lg3171sup1.cif
_cod_data_source_block           1
_cod_database_code               2019992
_cod_database_fobs_code          2019992
_shelx_estimated_absorpt_t_min   0.990
_shelx_estimated_absorpt_t_max   0.999
_shelx_hkl_checksum              48671
_shelx_res_checksum              48936