Chlorido{4-chloro-1-[2-(methylsulfanyl)phenyldiazenyl]phenyl-κ^3^<i>C</i>,<i>N</i>,<i>S</i>}palladium(II)
Bagchi, Vivek; Das, Purak; Bandyopadhyay, Debkumar; Acta Crystallographica Section E 63 (2007) m1704–m1704; doi:10.1107/S1600536807024853

data_2213660
_publ_section_title
Chlorido{4-chloro-1-[2-(methylsulfanyl)phenyldiazenyl]phenyl-\k^3^<i>C</i>,<i>N</i>,<i>S</i>}palladium(II)
_journal_coeditor_code           AT2299
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1704
_journal_page_last               m1704
_journal_paper_doi               10.1107/S1600536807024853
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Pd (C13 H10 Cl N2 S) Cl]'
_chemical_formula_moiety         'C13 H10 Cl2 N2 Pd S'
_chemical_formula_sum            'C13 H10 Cl2 N2 Pd S'
_chemical_formula_weight         403.59
_chemical_name_systematic
;
Chlorido{4-chloro-1-[2-(methylsulfanyl)phenyldiazenyl]phenyl
-\k^3^C,N,S}palladium(II)
;
_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                105.330(4)
_cell_angle_beta                 92.875(5)
_cell_angle_gamma                95.995(5)
_cell_formula_units_Z            2
_cell_length_a                   7.413(2)
_cell_length_b                   8.768(3)
_cell_length_c                   11.051(3)
_cell_measurement_reflns_used    3745
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.01
_cell_measurement_theta_min      2.43
_cell_volume                     686.7(4)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0350
_diffrn_reflns_av_sigmaI/netI    0.0369
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6579
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.92
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.876
_exptl_absorpt_correction_T_max  0.701
_exptl_absorpt_correction_T_min  0.538
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.952
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             396
_exptl_crystal_size_max          0.432
_exptl_crystal_size_mid          0.281
_exptl_crystal_size_min          0.187
_refine_diff_density_max         0.371
_refine_diff_density_min         -0.434
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2416
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0287
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0218P)^2^+0.4766P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0680
_refine_ls_wR_factor_ref         0.0692
_reflns_number_gt                2308
_reflns_number_total             2416
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2299.cif
_cod_data_source_block           I
_cod_database_code               2213660
_cod_database_fobs_code          2213660