Alkyne−Isocyanide Coupling in [Fe2(CNMe)(CO)3(Cp)2]: A New Route to Diiron μ-Vinyliminium Complexes†
Albano, Vincenzo G.; Busetto, Luigi; Marchetti, Fabio; Monari, Magda; Zacchini, Stefano; Zanotti, Valerio; Organometallics 26 (2007) 3448–; doi:10.1021/om070097z

data_4073132
_publ_section_title
;
 Alkyne&#x2212;Isocyanide Coupling in [Fe2(CNMe)(CO)3(Cp)2]:&#x00A0; A New
 Route to Diiron \m-Vinyliminium Complexes&#x2020;
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_journal_issue                   14
_journal_name_full               Organometallics
_journal_page_first              3448
_journal_paper_doi               10.1021/om070097z
_journal_volume                  26
_journal_year                    2007
_chemical_formula_sum            'C28 H24 B F4 Fe2 N O2'
_chemical_formula_weight         604.99
_chemical_name_systematic
; 
 ? 
;
_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                 101.16(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.911(3)
_cell_length_b                   22.709(5)
_cell_length_c                   17.018(3)
_cell_measurement_temperature    296(2)
_cell_volume                     5274(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT+'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 2006)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Giacovazzo, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART 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  0.0740
_diffrn_reflns_av_sigmaI/netI    0.0512
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            46377
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    1.155
_exptl_absorpt_correction_T_max  0.8550
_exptl_absorpt_correction_T_min  0.7771
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2464
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.879
_refine_diff_density_min         -0.694
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     665
_refine_ls_number_reflns         9319
_refine_ls_number_restraints     74
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0898
_refine_ls_R_factor_gt           0.0610
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1017P)^2^+1.9358P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1660
_refine_ls_wR_factor_ref         0.1847
_reflns_number_gt                6301
_reflns_number_total             9319
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om070097z.cif
_cod_data_source_block           comp5a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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        5274.5(18)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4073132