C—H···F, C—F···π and C—F···F—C interactions in a palladium(II) benzenethiolate complex
Herrera-Alvarez, Cesar; Hernández-Ortega, Simón; Morales-Morales, David; Acta Crystallographica Section E 63 (2007) m1490–m1491; doi:10.1107/S1600536807019605

data_2213282
_publ_section_title
;
 C---H&#x00B7;&#x00B7;&#x00B7;F, C---F&#x00B7;&#x00B7;&#x00B7;\p and
 C---F&#x00B7;&#x00B7;&#x00B7;F---C interactions in a palladium(II)
 benzenethiolate complex
;
_journal_coeditor_code           DN2163
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1490
_journal_page_last               m1491
_journal_paper_doi               10.1107/S1600536807019605
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Fe Pd (C6 F5 S)2 (C17 H14 P1)2]'
_chemical_formula_moiety         'C46 H28 F10 Fe P2 Pd S2'
_chemical_formula_sum            'C46 H28 F10 Fe P2 Pd S2'
_chemical_formula_weight         1058.99
_chemical_name_systematic
;
[1,1'-bis(diphenylphosphino)ferrocene-\k^2^P,P']bis(2,3,4,5,6-
pentafluorobenzenethiolato-\kS)palladium(II)
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.6650(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.7191(12)
_cell_length_b                   22.0781(11)
_cell_length_c                   19.7875(13)
_cell_measurement_reflns_used    9945
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.16
_cell_measurement_theta_min      2.25
_cell_volume                     8252.9(8)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2006)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 0.83
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX AXS CCD area-detector'
_diffrn_measurement_method       \w
_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  0.0817
_diffrn_reflns_av_sigmaI/netI    0.0984
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            66003
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    1.046
_exptl_absorpt_correction_T_max  0.9138
_exptl_absorpt_correction_T_min  0.7605
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(SHELXTL; Sheldrick, 2006)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.705
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             4224
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.895
_refine_diff_density_min         -0.765
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.817
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1117
_refine_ls_number_reflns         14535
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.817
_refine_ls_R_factor_all          0.0808
_refine_ls_R_factor_gt           0.0428
_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^)+(0.01P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0574
_refine_ls_wR_factor_ref         0.0640
_reflns_number_gt                9020
_reflns_number_total             14535
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2163.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2213282
_cod_database_fobs_code          2213282