Dichloro({<i>N</i>-[2-(diphenylphosphino-κ<i>P</i>)benzyl]benzylamino}diphenylphosphine-κ<i>P</i>)palladium(II) toluene solvate
Pretorius, Marié; Williams, D. Bradley G.; Roodt, Andreas; Muller, Alfred; Acta Crystallographica Section E 60 (2004) m1439–m1441; doi:10.1107/S1600536804022214

data_2204340
_publ_section_title
;Dichloro({<i>N</i>-[2-(diphenylphosphino-\k<i>P</i>)benzyl]benzylamino}diphenylphosphine-\k<i>P</i>)palladium(II)
 toluene solvate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1439
_journal_page_last               m1441
_journal_paper_doi               10.1107/S1600536804022214
_journal_volume                  60
_journal_year                    2004
_chemical_formula_moiety         'C38 H33 Cl2 N P2 Pd, C7 H8'
_chemical_formula_sum            'C45 H41 Cl2 N P2 Pd'
_chemical_formula_weight         835.03
_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'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 95.30(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.261(3)
_cell_length_b                   21.510(4)
_cell_length_c                   13.978(3)
_cell_measurement_reflns_used    1002
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.814
_cell_measurement_theta_min      2.9
_cell_volume                     3970.1(15)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1998)'
_computing_data_collection       'SMART-NT (Bruker, 1998)'
_computing_data_reduction        'SAINT-Plus and XPREP (Bruker, 1998)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Berndt, 2001)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type
;
        Bruker SMART CCD 1K
;
_diffrn_measurement_method       \w
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            27177
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.74
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.715
_exptl_absorpt_correction_T_max  0.894
_exptl_absorpt_correction_T_min  0.699
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 (SADABS; Bruker, 1998)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular block'
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.366
_refine_diff_density_min         -0.589
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         9803
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_gt           0.041
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.036P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.088
_reflns_number_gt                6070
_reflns_number_total             9803
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6085.cif
_cod_data_source_block           III
_cod_original_cell_volume        3970.0(14)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2204340
_cod_database_fobs_code          2204340