(<i>SP</i>-4-2)-Chlorido{<i>N</i>-[2-(diphenylphosphanyl)benzylidene]benzylamine-κ^2^<i>P</i>,<i>N</i>}(methyl)palladium(II)
Chiririwa, Haleden; Meijboom, Reinout; Acta Crystallographica Section E 67 (2011) m1498–; doi:10.1107/S1600536811040074

data_2232342
_publ_section_title
;
 (<i>SP</i>-4-2)-Chlorido{<i>N</i>-[2-(diphenylphosphanyl)benzylidene]benzylamine-\k^2^<i>P</i>,<i>N</i>}(methyl)palladium(II)
;
_journal_coeditor_code           IM2317
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1498
_journal_paper_doi               10.1107/S1600536811040074
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Pd (C H3) Cl (C26 H22 N P)]'
_chemical_formula_moiety         'C27 H25 Cl N P Pd'
_chemical_formula_sum            'C27 H25 Cl N P Pd'
_chemical_formula_weight         536.30
_chemical_name_systematic
;
(<i>SP</i>-4-2)-Chlorido{<i>N</i>-[2-
(diphenylphosphanyl)benzylidene]benzylamine-
\k^2^<i>P</i>,<i>N</i>}(methyl)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                 94.192(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.0147(8)
_cell_length_b                   21.8935(18)
_cell_length_c                   10.7478(8)
_cell_measurement_reflns_used    7032
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.67
_cell_measurement_theta_min      1.88
_cell_volume                     2350.2(3)
_computing_cell_refinement       'APEX2 and SAINT-Plus (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT-Plus and XPREP (Bruker, 2007)'
_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_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       n/a
_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  0.0432
_diffrn_reflns_av_sigmaI/netI    0.0306
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            32545
_diffrn_reflns_theta_full        28.25
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         2.12
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.986
_exptl_absorpt_correction_T_max  0.9710
_exptl_absorpt_correction_T_min  0.8825
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1997)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.211
_refine_diff_density_min         -0.617
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         5809
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0338
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0424P)^2^+2.9231P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0859
_refine_ls_wR_factor_ref         0.0908
_reflns_number_gt                4857
_reflns_number_total             5809
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            im2317.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2232342
_cod_database_fobs_code          2232342