A trinuclear palladium(II) complex containing <i>N</i>,<i>S</i>-coordinating 2-(benzylsulfanyl)anilinide and 1,3-benzothiazole-2-thiolate ligands with a central square-planar PdN~4~ motif
Cross, Edward D.; MacDonald, Kristen L.; McDonald, Robert; Bierenstiel, Matthias; Acta Crystallographica Section C 70 (2014) 23–27; doi:10.1107/S2053229613032828

data_2019414
_publ_section_title
;
 A trinuclear palladium(II) complex containing
 <i>N</i>,<i>S</i>-coordinating 2-(benzylsulfanyl)anilinide and
 1,3-benzothiazole-2-thiolate ligands with a central square-planar PdN~4~
 motif
;
_journal_coeditor_code           BG3169
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              23
_journal_page_last               27
_journal_paper_doi               10.1107/S2053229613032828
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac
'[Pd3 (C7 H4 N S2)2 (C13 H12 N S)2 Cl2] , 2C3 H7 N O'
_chemical_formula_moiety         'C40 H32 Cl2 N4 Pd3 S6, 2(C3 H7 N O)'
_chemical_formula_sum            'C46 H46 Cl2 N6 O2 Pd3 S6'
_chemical_formula_weight         1297.35
_chemical_name_systematic
;Bis(1,3-benzothiazole-2-thiolato)bis[\m~2~-2-(benzylsulfanyl)anilinido]dichloridotripalladium(II)
<i>N</i>,<i>N</i>-dimethylformamide disolvate
;
_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   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL2013
_cell_angle_alpha                90
_cell_angle_beta                 99.5443(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.4298(6)
_cell_length_b                   10.6137(5)
_cell_length_c                   19.5620(10)
_cell_measurement_reflns_used    5378
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.27
_cell_measurement_theta_min      2.19
_cell_volume                     2545.0(2)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXD (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0597
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            19908
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.397
_diffrn_reflns_theta_min         1.815
_exptl_absorpt_coefficient_mu    1.443
_exptl_absorpt_correction_T_max  0.9572
_exptl_absorpt_correction_T_min  0.8280
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.693
_exptl_crystal_description       rod
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.325
_exptl_crystal_size_mid          0.082
_exptl_crystal_size_min          0.057
_refine_diff_density_max         1.552
_refine_diff_density_min         -0.546
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         5222
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0410
_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^)+(0.0286P)^2^+5.4894P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0816
_refine_ls_wR_factor_ref         0.0892
_reflns_number_gt                4013
_reflns_number_total             5222
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg3169sup1.cif
_cod_data_source_block           I
_cod_database_code               2019414
_cod_database_fobs_code          2019414
_shelx_estimated_absorpt_t_min   0.651
_shelx_estimated_absorpt_t_max   0.922
_shelx_hkl_checksum              75780
_shelx_res_checksum              92771
_shelxl_version_number           .2013