Crystal structure of (μ-N,N′-dibenzyldithiooxamidato-κN,S:N′,S′)bis[(η3-crotyl)palladium(II)]
Bruno, Giuseppe; Lanza, Santo; Giannetto, Antonino; Sacca, Alessandro; Amiri Rudbari, Hadi; Acta Crystallographica Section E Crystallographic Communications 71 (2015) m40–; doi:10.1107/S2056989015001292

data_2019813
_publ_section_title
;
 Crystal structure of
 (\m-N,N&#x2032;-dibenzyldithiooxamidato-\kN,S:N&#x2032;,S&#x2032;)bis[(\h3-crotyl)palladium(II)]
;
_journal_coeditor_code           ZS2324
_journal_issue                   2
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first              m40
_journal_paper_doi               10.1107/S2056989015001292
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Pd2 (C4 H7)2 (C16 H14 N2 S2)]'
_chemical_formula_moiety         'C24 H28 N2 Pd2 S2'
_chemical_formula_sum            'C24 H28 N2 Pd2 S2'
_chemical_formula_weight         621.40
_chemical_name_systematic
(\m-<i>N</i>,<i>N</i>'-Dibenzyldithiooxamidato-\k<i>N</i>,<i>S</i>:<i>N</i>',<i>S</i>')bis[(\h^3^-crotyl)palladium(II)]
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 109.341(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.3240(2)
_cell_length_b                   7.16600(10)
_cell_length_c                   19.5080(2)
_cell_measurement_reflns_used    236
_cell_measurement_temperature    298.0(10)
_cell_measurement_theta_max      24.0
_cell_measurement_theta_min      4.30
_cell_volume                     2417.03(8)
_computing_cell_refinement
;
SAINT (Bruker, 2012)
;
_computing_data_collection
;
APEX2 (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008), PLATON (Spek, 2009) and
enCIFer (Allen <i>et al.</i>, 2004)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      298.0(10)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w 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  0.0185
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            34315
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_min         2.645
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.674
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6114
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2012)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.708
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.358
_refine_diff_density_min         -0.618
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         2638
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0314
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0388P)^2^+8.6756P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0846
_reflns_number_gt                2474
_reflns_number_total             2638
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zs2324sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        2417.03(7)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2019813
_cod_database_fobs_code          2019813