Synthesis, crystal structure and Hirshfeld analysis of <i>trans</i>-bis-{(2<i>E</i>)-<i>N</i>-phenyl-2-[(2<i>E</i>)-3-phenyl-2-propen-1-yl-idene]hydrazinecarbo-thio-amidato-κ<sup>2</sup><i>N</i><sup>1</sup>,<i>S</i>}palladium(II).
de Melo, Ana Paula Lopes; Martins, Bianca Barreto; Bresolin, Leandro; Tirloni, Bárbara; de Oliveira, Adriano Bof; Acta crystallographica. Section E, Crystallographic communications 79 (2023) 993–998; doi:10.1107/S2056989023008654

data_2022870
_publ_section_title
;
 Synthesis, crystal structure and Hirshfeld analysis of
 <i>trans</i>-bis-{(2<i>E</i>)-<i>N</i>-phenyl-2-[(2<i>E</i>)-3-phenyl-2-propen-1-yl-idene]hydrazinecarbo-thio-amidato-&#x3ba;<sup>2</sup><i>N</i><sup>1</sup>,<i>S</i>}palladium(II).
;
_journal_issue                   'Pt 11'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              993
_journal_page_last               998
_journal_paper_doi               10.1107/S2056989023008654
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          '[Pd (C16 H14 N3 S1)2]'
_chemical_formula_moiety         'C32 H28 N6 Pd S2'
_chemical_formula_sum            'C32 H28 N6 Pd S2'
_chemical_formula_weight         667.12
_chemical_name_systematic
<i>trans</i>-Bis{(2<i>E</i>)-<i>N</i>-phenyl-2-[(2<i>E</i>)-3-phenyl-2-propen-1-ylidene]hydrazinecarbothioamidato-\k^2^<i>N</i>^1^,<i>S</i>}palladium(II)
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 91.097(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.084(5)
_cell_length_b                   11.418(4)
_cell_length_c                   17.097(6)
_cell_measurement_reflns_used    9138
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      2.24
_cell_volume                     2944.1(18)
_computing_cell_refinement
;
SAINT (Bruker, 2015)
;
_computing_data_collection
;
APEX3 (Bruker, 2015)
;
_computing_data_reduction
;
SAINT (Bruker, 2015)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2006), <i>CrystalExplorer</i> (Wolff <i>et
al.</i>, 2012)
;
_computing_publication_material
;
WinGX (Farrugia, 2012), publCIF (Westrip, 2010) and
enCIFer (Allen <i>et al.</i>,
2004)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
<i>SHELXT2014/5</i> (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      299(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
'Bruker D8 Venture Photon 100 area detector diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_unetI/netI     0.0177
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            87933
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.357
_diffrn_reflns_theta_min         2.145
_diffrn_source                   'microfocus X ray tube'
_exptl_absorpt_coefficient_mu    0.805
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_description       block
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.253
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.106
_refine_diff_density_max         0.338
_refine_diff_density_min         -0.499
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         7344
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0255
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0241P)^2^+1.5227P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0582
_refine_ls_wR_factor_ref         0.0628
_reflns_number_gt                6204
_reflns_number_total             7344
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zn2032sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2022870.cif.'
_cod_original_cell_volume        2944.0(16)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2022870
_cod_database_fobs_code          2022870
_shelx_estimated_absorpt_t_min   0.822
_shelx_estimated_absorpt_t_max   0.919
_shelx_hkl_checksum              31094
_shelx_res_checksum              36882