Chemistry of the Si-Si and Fe-Fe Bonds in the Cyclic Structure (Me2SiSiMe2)[η5-C5H4Fe(CO)2]2. Selective Cleavage of the Fe-Fe Bond by I2 and Unexpected Properties of the Iodide
Huailin Sun; Zhensheng Zhang; Yanbin Pan; Jian Yang; Xiuzhong Zhou; Inorganic Chemistry 42 (2003) 4076–4081; doi:10.1021/ic034156m

data_4313847
_publ_section_title
;
 Chemistry of the Si-Si and Fe-Fe Bonds in the Cyclic Structure
 (Me2SiSiMe2)[\h5-C5H4Fe(CO)2]2. Selective Cleavage of the Fe-Fe Bond by
 I2 and Unexpected Properties of the Iodide
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4076
_journal_page_last               4081
_journal_paper_doi               10.1021/ic034156m
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C18 H20 Fe2 I6 O4 Si2'
_chemical_formula_weight         1229.62
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 96.686(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.434(4)
_cell_length_b                   18.966(8)
_cell_length_c                   10.336(5)
_cell_measurement_reflns_used    862
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.14
_cell_measurement_theta_min      2.66
_cell_volume                     1642.1(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0516
_diffrn_reflns_av_sigmaI/netI    0.0877
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            9591
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    6.617
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.478984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    2.487
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1116
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.872
_refine_diff_density_min         -0.810
_refine_diff_density_rms         0.134
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.23(5)
_refine_ls_extinction_coef       0.00130(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         5632
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.0960
_refine_ls_R_factor_gt           0.0504
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0348P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0930
_refine_ls_wR_factor_ref         0.1088
_reflns_number_gt                3616
_reflns_number_total             5632
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034156msi20030213_093842.cif
_cod_data_source_block           030114b/complex-4/Fe-I6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN'
changed to 'multi-scan' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4313847