Chloro(4-methylpiperidine-1-dithiocarbamato-κ^2^<i>S</i>:<i>S</i>')(triphenylphosphine-κ<i>P</i>)palladium(II)
Shaheen, Farkhanda; Najam-Ul-Haq, Muhammad; Wurst, Klaus; Badshah, Amin; Ali, Saqib; Acta Crystallographica Section E 62 (2006) m136–m137; doi:10.1107/S1600536805041784

data_2207879
_publ_section_title
Chloro(4-methylpiperidine-1-dithiocarbamato-\k^2^<i>S</i>:<i>S</i>')(triphenylphosphine-\k<i>P</i>)palladium(II)
_journal_coeditor_code           SJ6163
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m136
_journal_page_last               m137
_journal_paper_doi               10.1107/S1600536805041784
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Pd (C7 H12 N S2) Cl (C18 H15 P)]'
_chemical_formula_moiety         'C25 H27 Cl N P Pd S2'
_chemical_formula_sum            'C25 H27 Cl N P Pd S2'
_chemical_formula_weight         578.42
_chemical_melting_point          511
_chemical_name_systematic
;
Chloro(4-methyl
piperidine-1-dithiocarbamato-\k^2^S:S')(triphenylphosphine-\kP)palladium(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 90.162(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.1668(3)
_cell_length_b                   13.8325(4)
_cell_length_c                   17.8608(4)
_cell_measurement_reflns_used    13105
_cell_measurement_temperature    233(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      1.0
_cell_volume                     2511.79(12)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction
;
DENZO (Otwinowski & Minor, 1997) and SCALEPACK
;
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      233(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius KappaCCD'
_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  0.0254
_diffrn_reflns_av_sigmaI/netI    0.0269
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13105
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.86
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.089
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.391
_refine_diff_density_min         -0.554
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4405
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0261
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0201P)^2^+2.004P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0581
_refine_ls_wR_factor_ref         0.0609
_reflns_number_gt                3853
_reflns_number_total             4405
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj6163.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2207879
_cod_database_fobs_code          2207879