Electrochemical and Theoretical Studies of the Impact of the Chelating Ligand on the Reactivity of [Fe2(CO)4(κ2-LL)(μ-pdt)]+Complexes with Different Substrates (LL = IMe-CH2-IMe, dppe; IMe= 1-Methylimidazol-2-ylidene)
Chouffai, Dounia; Zampella, Giuseppe; Capon, Jean-François; Gioia, Luca De; Goff, Alan Le; Pétillon, François Y.; Schollhammer, Philippe; Talarmin, Jean; Organometallics 31 (2012) 1082–; doi:10.1021/om201143p

data_4068143
_publ_section_title
;
 Electrochemical and Theoretical Studies of the Impact of the Chelating
 Ligand on the Reactivity of [Fe2(CO)4(\k2-LL)(\m-pdt)]+Complexes with
 Different Substrates (LL = IMe-CH2-IMe, dppe; IMe=
 1-Methylimidazol-2-ylidene)
;
_journal_issue                   3
_journal_name_full               Organometallics
_journal_page_first              1082
_journal_paper_doi               10.1021/om201143p
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety
;
C21 H36 FE2 N4 O9 P2 S2 2+, 2(P F8 1-), C H2 CL2
;
_chemical_formula_sum            'C22 H38 Cl2 F12 Fe2 N4 O9 P4 S2'
_chemical_formula_weight         1101.16
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2009-12-02T11:14:02-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90.515(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.1098(6)
_cell_length_b                   27.5014(12)
_cell_length_c                   13.7020(6)
_cell_measurement_reflns_used    4588
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      22.18
_cell_measurement_theta_min      2.66
_cell_volume                     4186.3(3)
_computing_cell_refinement
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.33.46 (release 27-08-2009 CrysAlis171 .NET)
        (compiled Aug 27 2009,17:19:36)
;
_computing_data_collection
;
        CrysAlis CCD, Oxford Diffraction Ltd.,
        Version 1.171.33.46 (release 27-08-2009 CrysAlis171 .NET)
        (compiled Aug 27 2009,17:19:36)
;
_computing_data_reduction
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.33.46 (release 27-08-2009 CrysAlis171 .NET)
        (compiled Aug 27 2009,17:19:36)
;
_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 1980-2002)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      170(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.3622
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Kappa-geometry diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method
;
4 stepped omega-scans over 115 deg. with kappa -79 deg. (chi -58.3 deg.),
        phi 0, 90, 180, 270 deg.
        step 1 deg., exposure time 160 s
        detector distance 50 mm
        detector angle 30 deg.
;
_diffrn_orient_matrix_UB_11      -0.0563676088
_diffrn_orient_matrix_UB_12      0.0079038589
_diffrn_orient_matrix_UB_13      -0.0189840355
_diffrn_orient_matrix_UB_21      0.030048127
_diffrn_orient_matrix_UB_22      0.0156717931
_diffrn_orient_matrix_UB_23      -0.0330452097
_diffrn_orient_matrix_UB_31      0.0013335921
_diffrn_orient_matrix_UB_32      -0.0189506415
_diffrn_orient_matrix_UB_33      -0.0351646115
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1303
_diffrn_reflns_av_unetI/netI     0.1735
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            32052
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.78
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.176
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.882
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.33.46 (release 27-08-2009 CrysAlis171 .NET)
        (compiled Aug 27 2009,17:19:36)
Analytical numeric absorption correction using a multifaceted crystal
   model based on expressions derived by R.C. Clark & J.S. Reid.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.747
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description
;
        truncated flat irregular hexagon, main faces {1 0 0}
;
_exptl_crystal_F_000             2224
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.577
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.829
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     522
_refine_ls_number_reflns         8547
_refine_ls_number_restraints     188
_refine_ls_restrained_S_all      0.823
_refine_ls_R_factor_all          0.1475
_refine_ls_R_factor_gt           0.0579
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0389P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0897
_refine_ls_wR_factor_ref         0.1072
_reflns_number_gt                4034
_reflns_number_total             8547
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om201143p_si_001.cif
_cod_data_source_block           dc5x92a1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_Hall     -P2ybc
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4068143