Dichlorido{<i>N</i>-[(5-methylthiophen-2-yl)methylidene]-2-(pyridin-2-yl)ethanamine-κ^2^<i>N</i>,<i>N</i>'}palladium(II)
Radebe, Mduduzi P.; Onani, Martin O.; Motswainyana, William M.; Acta Crystallographica Section E 69 (2013) m20–; doi:10.1107/S1600536812049240

data_2237110
_publ_section_title
;
 Dichlorido{<i>N</i>-[(5-methylthiophen-2-yl)methylidene]-2-(pyridin-2-yl)ethanamine-\k^2^<i>N</i>,<i>N</i>'}palladium(II)
;
_journal_coeditor_code           BH2466
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m20
_journal_paper_doi               10.1107/S1600536812049240
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Pd Cl2 (C13 H14 N2 S)]'
_chemical_formula_moiety         'C13 H14 Cl2 N2 Pd S'
_chemical_formula_sum            'C13 H14 Cl2 N2 Pd S'
_chemical_formula_weight         407.62
_chemical_name_systematic
;
Dichlorido{<i>N</i>-[5-methylthiophen-2-yl)methylidene]-2-(pyridin-2-
yl)ethanamine-\k^2^<i>N</i>,<i>N</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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.9300(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.0110(5)
_cell_length_b                   9.1633(4)
_cell_length_c                   13.6456(6)
_cell_measurement_reflns_used    14701
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      1.71
_cell_volume                     1487.48(11)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'SAINT [or APEX2?] (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Kappa DUO APEXII'
_diffrn_measurement_method       '0.5\% \f scans and \w scans'
_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  0.0377
_diffrn_reflns_av_sigmaI/netI    0.0340
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14701
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.71
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.733
_exptl_absorpt_correction_T_max  0.9339
_exptl_absorpt_correction_T_min  0.7810
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.820
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.392
_refine_diff_density_min         -0.624
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     173
_refine_ls_number_reflns         3706
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0250
_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^)+(0.0227P)^2^+0.6596P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0530
_refine_ls_wR_factor_ref         0.0563
_reflns_number_gt                3129
_reflns_number_total             3706
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh2466.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2237110
_cod_database_fobs_code          2237110