[1,2-Bis(diphenylphosphanyl)ethane-κ^2^<i>P</i>,<i>P</i>']dichloridopalladium(II) dimethyl sulfoxide monosolvate
Warad, Ismail; Aldwayyan, Abdullah S.; Al-Jekhedab, Fahad M.; Choudhary, M. Iqbal; Yousuf, Sammer; Acta Crystallographica Section E 68 (2012) m984–m985; doi:10.1107/S1600536812028310

data_2235487
_publ_section_title
;
 [1,2-Bis(diphenylphosphanyl)ethane-\k^2^<i>P</i>,<i>P</i>']dichloridopalladium(II)
 dimethyl sulfoxide monosolvate
;
_journal_coeditor_code           HB6864
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m984
_journal_page_last               m985
_journal_paper_doi               10.1107/S1600536812028310
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Pd Cl2 (C26 H24 P2)], C2 H6 O S'
_chemical_formula_moiety         'C26 H24 Cl2 P2 Pd, C2 H6 O S'
_chemical_formula_sum            'C28 H30 Cl2 O P2 Pd S'
_chemical_formula_weight         653.82
_chemical_name_systematic
;
[1,2-Bis(diphenylphosphanyl)ethane-
\k^2^<i>P</i>,<i>P</i>']dichloridopalladium(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_creation_method           SHELXL-97
_cell_angle_alpha                73.6740(10)
_cell_angle_beta                 79.0660(10)
_cell_angle_gamma                68.6340(10)
_cell_formula_units_Z            2
_cell_length_a                   8.4091(3)
_cell_length_b                   11.4745(4)
_cell_length_c                   16.8098(6)
_cell_measurement_reflns_used    8463
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.54
_cell_volume                     1442.67(9)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008), PARST (Nardelli, 1995) and PLATON
(Spek, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\w scan'
_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  0.0217
_diffrn_reflns_av_sigmaI/netI    0.0236
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19016
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.27
_exptl_absorpt_coefficient_mu    1.032
_exptl_absorpt_correction_T_max  0.8950
_exptl_absorpt_correction_T_min  0.7472
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.499
_refine_diff_density_min         -0.318
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         6610
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0267
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0363P)^2^+0.3766P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0661
_refine_ls_wR_factor_ref         0.0691
_reflns_number_gt                5863
_reflns_number_total             6610
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6864.cif
_cod_data_source_block           I
_cod_database_code               2235487
_cod_database_fobs_code          2235487