Palladium(ii) complexes of tetradentate donor‒acceptor Schiff base ligands: synthesis and spectral, structural, thermal and NLO properties
Celedón, Salvador; Roisnel, Thierry; Artigas, Vania; Fuentealba, Mauricio; Carrillo, David; Ledoux-Rak, Isabelle; Hamon, Jean-René; Manzur, Carolina; New Journal of Chemistry 44 (2020) 9190–9201; doi:10.1039/D0NJ01982H

data_7059608
_publ_section_title
;
 Palladium(ii) complexes of tetradentate donor--acceptor Schiff base
 ligands: synthesis and spectral, structural, thermal and NLO properties
;
_journal_issue                   22
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              9190
_journal_page_last               9201
_journal_paper_doi               10.1039/D0NJ01982H
_journal_volume                  44
_journal_year                    2020
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C29 H24 Fe N2 O5 Pd, H2 O'
_chemical_formula_sum            'C29 H26 Fe N2 O6 Pd'
_chemical_formula_weight         660.77
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2020-04-10 deposited with the CCDC.	2020-05-13 downloaded from the CCDC.
;
_cell_angle_alpha                101.630(2)
_cell_angle_beta                 90.256(2)
_cell_angle_gamma                102.051(2)
_cell_formula_units_Z            2
_cell_length_a                   7.2722(3)
_cell_length_b                   12.5064(5)
_cell_length_c                   14.6658(6)
_cell_measurement_reflns_used    5258
_cell_measurement_temperature    150
_cell_measurement_theta_max      26.21
_cell_measurement_theta_min      2.43
_cell_measurement_wavelength     0.71073
_cell_volume                     1276.15(9)
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2014)'
_computing_data_collection       'Bruker APEX2 (Bruker, 2014)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2014)'
_computing_molecular_graphics
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2016)'
;
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2019)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_structure_solution    'SIR97 (A. Altomare et al., 1999)'
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_orient_matrix_UB_11      -0.0852206
_diffrn_orient_matrix_UB_12      0.0452473
_diffrn_orient_matrix_UB_13      0.0350039
_diffrn_orient_matrix_UB_21      0.0452166
_diffrn_orient_matrix_UB_22      -0.0147706
_diffrn_orient_matrix_UB_23      0.0598180
_diffrn_orient_matrix_UB_31      0.1025193
_diffrn_orient_matrix_UB_32      0.0686939
_diffrn_orient_matrix_UB_33      0.0073652
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_unetI/netI     0.0477
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16153
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.501
_diffrn_reflns_theta_min         2.839
_exptl_absorpt_coefficient_mu    1.322
_exptl_absorpt_correction_T_max  0.948
_exptl_absorpt_correction_T_min  0.866
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.720
_exptl_crystal_description       prism
_exptl_crystal_F_000             668
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.689
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         5788
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.958
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0367
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0665P)^2^+0.1893P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0935
_refine_ls_wR_factor_ref         0.1045
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4554
_reflns_number_total             5788
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0nj01982h2.cif
_cod_data_source_block           SC1263
_cod_depositor_comments
;Adding full bibliography for 7059607--7059608.cif.

 Adding full bibliography for 7059607--7059608.cif.
;
_cod_database_code               7059608
_shelx_res_checksum              9163