Crystal structure of (piperidine-1-carbodithioato-κ^2^<i>S</i>,<i>S</i>)[2-(pyridin-2-yl)phenyl-κ^2^<i>C</i>^1^,<i>N</i>]palladium(II)
Kondrashov, Mikhail; Fleckhaus, André; Gritcenko, Roman; Wendt, Ola F.; Acta Crystallographica Section E 71 (2015) m166–; doi:10.1107/S2056989015015005

data_2241011
_publ_section_title
;
 Crystal structure of
 (piperidine-1-carbodithioato-\k^2^<i>S</i>,<i>S</i>)[2-(pyridin-2-yl)phenyl-\k^2^<i>C</i>^1^,<i>N</i>]palladium(II)
;
_journal_coeditor_code           TK5379
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m166
_journal_paper_doi               10.1107/S2056989015015005
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Pd (C11 H8 N) (C6 H10 N S2)]'
_chemical_formula_moiety         'C17 H18 N2 Pd S2'
_chemical_formula_sum            'C17 H18 N2 Pd S2'
_chemical_formula_weight         420.85
_chemical_name_systematic
(Piperidine-1-carbodithioato-\k^2^<i>S</i>,<i>S</i>)[2-(pyridin-2-yl)phenyl-\k^2^<i>C</i>^1^,<i>N</i>]palladium(II)
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 113.514(4)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   24.0780(9)
_cell_length_b                   8.5585(2)
_cell_length_c                   26.6841(10)
_cell_measurement_reflns_used    8955
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.0411
_cell_measurement_theta_min      2.4922
_cell_volume                     5042.2(3)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2011)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2011)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2011)
;
_computing_molecular_graphics
;
<i>CrystalMaker</i> (CrystalMaker, 2011)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2008)
;
_computing_structure_solution
;
SIR92 (Altomare <i>et al.</i>,  1994)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1829
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measurement_device_type  'Agilent Xcalibur Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            58403
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         29.105
_diffrn_reflns_theta_min         2.521
_exptl_absorpt_coefficient_mu    1.349
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60369
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2011)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.663
_exptl_crystal_description       plate
_exptl_crystal_F_000             2544
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.775
_refine_diff_density_min         -0.688
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         12332
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0937
_refine_ls_R_factor_gt           0.0515
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0258P)^2^+4.0221P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0830
_refine_ls_wR_factor_ref         0.0963
_reflns_number_gt                8246
_reflns_number_total             12332
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk5379sup1.cf
_cod_data_source_block           I
_cod_database_code               2241011
_shelx_hkl_checksum              72615
_shelx_res_checksum              84850
_cod_database_fobs_code 2241011