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_2019993
_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          '[Cu (N C S) (C20 H18 N4 O4) (C18 H15 P)]'
_chemical_formula_moiety         'C39 H33 Cu N5 O4 P S'
_chemical_formula_sum            'C39 H33 Cu N5 O4 P S'
_chemical_formula_weight         762.27
_chemical_name_systematic
;
{(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]-\
\k^2^<i>N</i>,<i>N</i>'}(thiocyanato-\k<i>N</i>)(triphenylphosphane-\
\k<i>P</i>)copper(I)]
;
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                104.7831(14)
_cell_angle_beta                 102.6778(14)
_cell_angle_gamma                91.3000(14)
_cell_formula_units_Z            2
_cell_length_a                   9.1038(8)
_cell_length_b                   13.8186(12)
_cell_length_c                   15.2972(14)
_cell_measurement_reflns_used    5264
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.27
_cell_measurement_theta_min      2.30
_cell_volume                     1809.0(3)
_computing_cell_refinement
;
SAINT (Bruker, 2006)
;
_computing_data_collection
;
SMART (Bruker, 2006)
;
_computing_data_reduction
;
SAINT (Bruker, 2006)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2012)
;
_computing_publication_material
;
SHELXL2014  (Sheldrick, 2015) and local programs
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXTL (Sheldrick, 2008b)
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART 1K CCD'
_diffrn_measurement_method       'thin-slice \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14710
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.529
_exptl_absorpt_coefficient_mu    0.754
_exptl_absorpt_correction_T_max  0.81
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2008a)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             788
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.760
_refine_diff_density_min         -0.654
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.346
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         7308
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.346
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0687
_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^)+(0.0213P)^2^+4.1072P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1274
_refine_ls_wR_factor_ref         0.1296
_reflns_number_gt                6786
_reflns_number_total             7308
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lg3171sup1.cif
_cod_data_source_block           2
_cod_database_code               2019993
_cod_database_fobs_code          2019993
_shelx_estimated_absorpt_t_min   0.784
_shelx_estimated_absorpt_t_max   0.805
_shelx_hkl_checksum              58796
_shelx_res_checksum              85275