Reactions of Monoanions [(μ-RE)(μ-E)Fe2(CO)6]−and Dianions [(μ-E)2Fe2(CO)6]2−(E = Se, S) with N-Substituted Benzimidoyl Chlorides, Leading to Novel Butterfly Fe/E Cluster Complexes†
Song, Li-Cheng; Mei, Shu-Zhen; Feng, Cui-Ping; Gong, Feng-Hua; Ge, Jian-Hua; Hu, Qing-Mei; Organometallics 29 (2010) 5050–; doi:10.1021/om1002655

data_4066063
_publ_section_title
;
 Reactions of Monoanions [(\m-RE)(\m-E)Fe2(CO)6]&#x2212;and Dianions
 [(\m-E)2Fe2(CO)6]2&#x2212;(E = Se, S) with N-Substituted Benzimidoyl
 Chlorides, Leading to Novel Butterfly Fe/E Cluster Complexes&#x2020;
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              5050
_journal_paper_doi               10.1021/om1002655
_journal_volume                  29
_journal_year                    2010
_chemical_formula_sum            'C21 H15 Fe2 N O6 S2'
_chemical_formula_weight         553.16
_chemical_name_systematic
; 
 ? 
;
_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                70.94(3)
_cell_angle_beta                 88.46(3)
_cell_angle_gamma                87.73(3)
_cell_formula_units_Z            8
_cell_length_a                   11.816(2)
_cell_length_b                   16.939(3)
_cell_length_c                   24.318(5)
_cell_measurement_reflns_used    16469
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.894
_cell_measurement_theta_min      1.725
_cell_volume                     4596.3(17)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku Saturn CCD area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_sigmaI/netI    0.0638
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            35176
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.27
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.481
_exptl_absorpt_correction_T_max  0.7561
_exptl_absorpt_correction_T_min  0.6486
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrystalClear
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2240
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.173
_refine_diff_density_min         -0.926
_refine_diff_density_rms         0.152
_refine_ls_extinction_coef       0.0076(2)
_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   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1154
_refine_ls_number_reflns         16150
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0522
_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^)+(0.0710P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1276
_refine_ls_wR_factor_ref         0.1380
_reflns_number_gt                10259
_reflns_number_total             16150
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om1002655_si_003.cif
_cod_data_source_block           m091207a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
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
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed
to 'constr' 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_cell_volume        4596.5(16)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4066063