Chloro[(<i>N,N</i>-dimethylamino)methylphenyl-κ^2^<i>C</i>^2^,<i>N</i>](triphenylstibine)palladium(II)
Ayfer Mentes; Büyükgüngör, Orhan; Acta Crystallographica Section E 60 (2004) m601–m602; doi:10.1107/S1600536804008931

data_2203607
_publ_section_title
Chloro[(<i>N,N</i>-dimethylamino)methylphenyl-\k^2^<i>C</i>^2^,<i>N</i>](triphenylstibine)palladium(II)
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m601
_journal_page_last               m602
_journal_paper_doi               10.1107/S1600536804008931
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Pd Cl (C9 H12 N) (C18 H15 Sb)]'
_chemical_formula_moiety         'C27 H27 Cl N Pd Sb'
_chemical_formula_sum            'C27 H27 Cl N Pd Sb'
_chemical_formula_weight         629.10
_chemical_name_systematic
;
Chloro[(N,N-dimethylamino)methylphenyl-
\k^2^C^2^,N](triphenylstibine)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
_cell_angle_alpha                81.475(6)
_cell_angle_beta                 72.856(6)
_cell_angle_gamma                63.805(5)
_cell_formula_units_Z            2
_cell_length_a                   9.7455(7)
_cell_length_b                   10.0846(7)
_cell_length_c                   14.9766(10)
_cell_measurement_reflns_used    17979
_cell_measurement_temperature    293
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      2.25
_cell_volume                     1261.76(17)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS-2'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0623
_diffrn_reflns_av_sigmaI/netI    0.0438
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_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            27284
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.25
_diffrn_standards_decay_%        <2
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.903
_exptl_absorpt_correction_T_max  0.712
_exptl_absorpt_correction_T_min  0.637
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED; Stoe & Cie, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             620
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.664
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.853
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4954
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.853
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0231
_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^)+(0.0187P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0422
_refine_ls_wR_factor_ref         0.0442
_reflns_number_gt                3625
_reflns_number_total             4954
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6036.cif
_cod_data_source_block           I
_cod_original_cell_volume        1261.76(15)
_cod_database_code               2203607
_cod_database_fobs_code          2203607