Unprecedented Zwitterionic Iminium−Chalcogenide Bridging Ligands in Diiron Complexes
Busetto, Luigi; Marchetti, Fabio; Zacchini, Stefano; Zanotti, Valerio; Organometallics 25 (2006) 4808–; doi:10.1021/om060550r

data_4074316
_publ_section_title
;
 Unprecedented Zwitterionic Iminium&#x2212;Chalcogenide Bridging Ligands
 in Diiron Complexes
;
_journal_issue                   20
_journal_name_full               Organometallics
_journal_page_first              4808
_journal_paper_doi               10.1021/om060550r
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C25 H25 Fe2 N O2 Se'
_chemical_formula_weight         562.12
_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                76.57(3)
_cell_angle_beta                 82.09(3)
_cell_angle_gamma                61.98(3)
_cell_formula_units_Z            2
_cell_length_a                   8.3952(17)
_cell_length_b                   8.8375(18)
_cell_length_c                   17.233(3)
_cell_measurement_reflns_used    5042
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.772
_cell_measurement_theta_min      2.429
_cell_volume                     1097.2(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0685
_diffrn_reflns_av_sigmaI/netI    0.0763
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            13026
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         1.22
_exptl_absorpt_coefficient_mu    3.003
_exptl_absorpt_correction_T_max  0.6615
_exptl_absorpt_correction_T_min  0.5089
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.701
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.671
_refine_diff_density_min         -1.173
_refine_diff_density_rms         0.168
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         6670
_refine_ls_number_restraints     146
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0774
_refine_ls_R_factor_gt           0.0536
_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^)+(0.0852P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1311
_refine_ls_wR_factor_ref         0.1448
_reflns_number_gt                4844
_reflns_number_total             6670
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om060550rsi20060623_120244.cif
_cod_data_source_block           z64p-1
_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.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1097.2(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4074316