Dichlorido[(<i>S</i>,<i>R</i>~S~)-1-diphenylphosphino-2-(ethylsulfanylmethyl)ferrocene]palladium(II)
Diab, Lisa; Daran, Jean-Claude; Gouygou, Maryse; Manoury, Eric; Urrutigoïty, Martine; Acta Crystallographica Section C 63 (2007) m586–m588; doi:10.1107/S0108270107052742

data_2016333
_publ_section_title
Dichlorido[(<i>S</i>,<i>R</i>~S~)-1-diphenylphosphino-2-(ethylsulfanylmethyl)ferrocene]palladium(II)
_journal_coeditor_code           HJ3055
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m586
_journal_page_last               m588
_journal_paper_doi               10.1107/S0108270107052742
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Pd Fe (C5 H5) (C20 H20 P S) Cl2]'
_chemical_formula_moiety         'C25 H25 Cl2 Fe P Pd S'
_chemical_formula_sum            'C25 H25 Cl2 Fe P Pd S'
_chemical_formula_weight         621.63
_chemical_name_systematic
;
Dichlorido[(<i>S</i>,<i>R</i>~S~)-1-diphenylphosphino-2-
(ethylsulfanylmethyl)ferrocene]palladium(II)
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.7644(7)
_cell_length_b                   14.8595(15)
_cell_length_c                   16.9586(12)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      26.2
_cell_measurement_theta_min      1.7
_cell_volume                     2460.6(4)
_computing_cell_refinement       'IPDS Software (Stoe & Cie, 2000)'
_computing_data_collection       'IPDS Software (Stoe & Cie, 2000)'
_computing_data_reduction        'XRED (Stoe & Cie, 1996)'
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996) and ORTEP-3 for Windows (Farrugia,
1997)
;
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       \f
_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  0.0451
_diffrn_reflns_av_sigmaI/netI    0.0258
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            24267
_diffrn_reflns_theta_full        25.95
_diffrn_reflns_theta_max         25.95
_diffrn_reflns_theta_min         2.41
_exptl_absorpt_coefficient_mu    1.699
_exptl_absorpt_correction_T_max  0.8561
_exptl_absorpt_correction_T_min  0.5651
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.507
_refine_diff_density_min         -0.531
_refine_ls_abs_structure_details 'Flack (1983), with 2048 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.008(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         4771
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0253
_refine_ls_R_factor_gt           0.0236
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0416P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0581
_refine_ls_wR_factor_ref         0.0587
_reflns_number_gt                4539
_reflns_number_total             4771
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hj3055.cif
_cod_data_source_block           I
_cod_database_code               2016333
_cod_database_fobs_code          2016333