Two isomers of Pd~2~(S~2~NC~7~H~4~)~4~
Vuoti, Sauli; Haukka, Matti; Pursiainen, Jouni; Acta Crystallographica Section C 63 (2007) m601–m603; doi:10.1107/S0108270107052353

data_2016365
_publ_section_title
;
 Two isomers of Pd~2~(S~2~NC~7~H~4~)~4~
;
_journal_coeditor_code           TR3019
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m601
_journal_page_last               m603
_journal_paper_doi               10.1107/S0108270107052353
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Pd2 (C7 H4 N1 S2)4], C H2 Cl2'
_chemical_formula_moiety         'C28 H16 N4 Pd2 S8, C H2 Cl2'
_chemical_formula_sum            'C29 H18 Cl2 N4 Pd2 S8'
_chemical_formula_weight         877.73
_chemical_name_systematic
;
tetrakis(\m-2,3-dihydro-1,3-benzothiazole-2-thiolato)-\k^6^N:S;\k^2^S:N-
dipalladium(II)(Pd---Pd) dichloromethane solvate
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.2484(2)
_cell_length_b                   18.0383(3)
_cell_length_c                   18.7816(3)
_cell_measurement_reflns_used    53120
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      3.92
_cell_volume                     5843.55(15)
_computing_cell_refinement       'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Bruker--Nonius, 2004)'
_computing_data_reduction        'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Diamond (Brandenburg, 2006)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f scans and \w scans with \k offset'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_av_sigmaI/netI    0.0244
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            53120
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.92
_exptl_absorpt_coefficient_mu    1.833
_exptl_absorpt_correction_T_max  0.8380
_exptl_absorpt_correction_T_min  0.6822
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.995
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3456
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.510
_refine_diff_density_min         -1.430
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         5722
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0366P)^2^+22.1710P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0882
_refine_ls_wR_factor_ref         0.0952
_reflns_number_gt                4870
_reflns_number_total             5722
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            tr3019.cif
_cod_data_source_block           II
_cod_database_code               2016365
_cod_database_fobs_code          2016365