Dichlorido{<i>N</i>-[2-(diphenylphosphanyl)benzylidene]isopropylamine-κ^2^<i>N</i>,<i>P</i>}palladium(II) dimethyl sulfoxide monosolvate
Chiririwa, Haleden; Meijboom, Reinout; Omondi, Bernard; Acta Crystallographica Section E 67 (2011) m608–m609; doi:10.1107/S1600536811013936

data_2229990
_publ_section_title
;
 Dichlorido{<i>N</i>-[2-(diphenylphosphanyl)benzylidene]isopropylamine-\k^2^<i>N</i>,<i>P</i>}palladium(II)
 dimethyl sulfoxide monosolvate
;
_journal_coeditor_code           GO2010
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m608
_journal_page_last               m609
_journal_paper_doi               10.1107/S1600536811013936
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Pd Cl2 (C22 H22 N P)], C2 H6 O S'
_chemical_formula_moiety         'C22 H22 Cl2 N P Pd, C2 H6 O S'
_chemical_formula_sum            'C24 H28 Cl2 N O P Pd S'
_chemical_formula_weight         586.8
_chemical_name_systematic
;
Dichlorido{<i>N</i>-[2-(diphenylphosphanyl)benzylidene]isopropylamine-
\k^2^<i>N</i>,<i>P</i>}palladium(II) dimethyl sulfoxide monosolvate
;
_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
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                91.1890(10)
_cell_angle_beta                 97.9570(10)
_cell_angle_gamma                94.8690(10)
_cell_formula_units_Z            2
_cell_length_a                   8.9935(2)
_cell_length_b                   10.0413(2)
_cell_length_c                   13.9439(3)
_cell_measurement_reflns_used    45103
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.66
_cell_measurement_theta_min      2.95
_cell_volume                     1241.93(5)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
'DIAMOND (Brandenburg & Putz, 2005) and ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '1.0\% \w scans, 60s'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            45019
_diffrn_reflns_theta_full        28.66
_diffrn_reflns_theta_max         28.66
_diffrn_reflns_theta_min         2.95
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.128
_exptl_absorpt_correction_T_max  0.9458
_exptl_absorpt_correction_T_min  0.8059
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(XPREP; Sheldrick, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             596
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.735
_refine_diff_density_min         -0.585
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         6342
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.04
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0287
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0269P)^2^+1.3328P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0642
_refine_ls_wR_factor_ref         0.0692
_reflns_number_gt                5437
_reflns_number_total             6342
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            go2010.cif
_cod_data_source_block           I
_cod_database_code               2229990
_cod_database_fobs_code          2229990