Chlorido{4-chloro-1-[2-(methylsulfanyl)phenyldiazenyl]phenyl-κ^3^<i>C</i>,<i>N</i>,<i>S</i>}palladium(II): a second polymorph
Bagchi, Vivek; Das, Purak; Bandyopadhyay, Debkumar; Acta Crystallographica Section E 63 (2007) m2130–m2130; doi:10.1107/S1600536807033636

data_2214485
_publ_section_title
;Chlorido{4-chloro-1-[2-(methylsulfanyl)phenyldiazenyl]phenyl-\k^3^<i>C</i>,<i>N</i>,<i>S</i>}palladium(II):
 a second polymorph
;
_journal_coeditor_code           AT2336
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2130
_journal_page_last               m2130
_journal_paper_doi               10.1107/S1600536807033636
_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^<i>C</i>,<i>N</i>,<i>S</i>}palladium(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 94.668(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.3978(10)
_cell_length_b                   8.8652(12)
_cell_length_c                   20.978(3)
_cell_measurement_reflns_used    2420
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.95
_cell_volume                     1371.2(3)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0358
_diffrn_reflns_av_sigmaI/netI    0.0265
_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       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            12718
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.95
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.879
_exptl_absorpt_correction_T_max  0.703
_exptl_absorpt_correction_T_min  0.510
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.955
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.423
_exptl_crystal_size_mid          0.295
_exptl_crystal_size_min          0.190
_refine_diff_density_max         0.859
_refine_diff_density_min         -0.786
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.306
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2420
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.306
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0497
_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^)+(0.0356P)^2^+3.6827P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1020
_refine_ls_wR_factor_ref         0.1030
_reflns_number_gt                2346
_reflns_number_total             2420
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            at2336.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2214485
_cod_database_fobs_code          2214485