<i>rac</i>-Dichlorido(1-{(diphenylphosphanyl)[2-(diphenylphosphanyl)phenyl]methyl}ferrocene-κ^2^<i>P</i>,<i>P</i>')palladium(II) dimethyl sulfoxide disolvate
Schuecker, Raffael; Weissensteiner, Walter; Mereiter, Kurt; Acta Crystallographica Section E 67 (2011) m1377–m1378; doi:10.1107/S160053681103618X

data_2231877
_publ_section_title
;
 <i>rac</i>-Dichlorido(1-{(diphenylphosphanyl)[2-(diphenylphosphanyl)phenyl]methyl}ferrocene-\k^2^<i>P</i>,<i>P</i>')palladium(II)
 dimethyl sulfoxide disolvate
;
_journal_coeditor_code           GK2404
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1377
_journal_page_last               m1378
_journal_paper_doi               10.1107/S160053681103618X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac
'[Fe Pd Cl2 (C5 H5) (C36 H29 P2)], 2C2 H6 O S'
_chemical_formula_moiety         'C41 H34 Cl2 Fe P2 Pd, 2(C2 H6 O S)'
_chemical_formula_sum            'C45 H46 Cl2 Fe O2 P2 Pd S2'
_chemical_formula_weight         978.03
_chemical_name_common            '1327 RASC057b PdCl2FcPP+2dmso'
_chemical_name_systematic
;
<i>rac</i>-Dichlorido({(diphenylphosphanyl)[2-(diphenylphosphanyl)
phenyl]methyl}ferrocene-\k^2^<i>P</i>,<i>P</i>')palladium(II)
dimethylsulfoxide disolvate
;
_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                78.720(2)
_cell_angle_beta                 81.796(2)
_cell_angle_gamma                78.143(2)
_cell_formula_units_Z            2
_cell_length_a                   10.9878(8)
_cell_length_b                   11.5275(8)
_cell_length_c                   17.1405(12)
_cell_measurement_reflns_used    9252
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.98
_cell_measurement_theta_min      2.37
_cell_volume                     2071.8(3)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT and XPREP (Bruker, 2003)'
_computing_molecular_graphics
;
MERCURY (Macrae <i>et al.</i>, 2006)
;
_computing_publication_material
;
PLATON (Spek, 2009) and publCIF (Westrip, 2010)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\w scans'
_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  0.0180
_diffrn_reflns_av_sigmaI/netI    0.0177
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            37987
_diffrn_reflns_theta_full        30.01
_diffrn_reflns_theta_max         30.01
_diffrn_reflns_theta_min         2.37
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.130
_exptl_absorpt_correction_T_max  0.67
_exptl_absorpt_correction_T_min  0.58
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.591
_refine_diff_density_min         -0.603
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     502
_refine_ls_number_reflns         11991
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0223
_refine_ls_R_factor_gt           0.0210
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0275P)^2^+1.0316P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0542
_refine_ls_wR_factor_ref         0.0548
_reflns_number_gt                11375
_reflns_number_total             11991
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            gk2404.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2231877
_cod_database_fobs_code          2231877