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_2016364
_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         962.65
_chemical_name_systematic
;
tetrakis(\m-2,3-dihydro-1,3-benzothiazole-2-thiolato)-\k^4^N:S;\k^4^S:N-
dipalladium(II)(Pd---Pd) dichloromethane solvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                77.129(3)
_cell_angle_beta                 86.933(5)
_cell_angle_gamma                72.384(5)
_cell_formula_units_Z            1
_cell_length_a                   7.4255(4)
_cell_length_b                   10.1954(9)
_cell_length_c                   11.1581(9)
_cell_measurement_reflns_used    11445
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.35
_cell_measurement_theta_min      3.75
_cell_volume                     784.80(11)
_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    'SIR2002 (Burla <i>et al.</i>,  2003)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0333
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3137
_diffrn_reflns_theta_full        26.35
_diffrn_reflns_theta_max         26.35
_diffrn_reflns_theta_min         3.75
_exptl_absorpt_coefficient_mu    1.880
_exptl_absorpt_correction_T_max  0.9286
_exptl_absorpt_correction_T_min  0.5344
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.037
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             474
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.048
_refine_diff_density_min         -0.819
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         3137
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0313
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0328P)^2^+1.5712P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0744
_refine_ls_wR_factor_ref         0.0770
_reflns_number_gt                2736
_reflns_number_total             3137
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            tr3019.cif
_cod_data_source_block           I
_cod_original_cell_volume        784.80(10)
_cod_original_formula_sum        'C29 H18 N4 Cl2 Pd2 S8'
_cod_database_code               2016364
_cod_database_fobs_code          2016364