Iron(0) Promotes Aza Cyclization of an Elusive Ferrocenylketene
Ortega-Alfaro, M. Carmen; Rosas-Sánchez, Alfredo; Zarate-Picazo, Bertha E.; López-Cortés, José G.; Cortés-Guzmán, Fernando; Toscano, Ruben A.; Organometallics 30 (2011) 4830–; doi:10.1021/om200302z

data_4064740
_publ_section_title
;
 Iron(0) Promotes Aza Cyclization of an Elusive Ferrocenylketene
;
_journal_issue                   18
_journal_name_full               Organometallics
_journal_page_first              4830
_journal_paper_doi               10.1021/om200302z
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety         'C22 H15 Fe2 N O5'
_chemical_formula_sum            'C22 H15 Fe2 N O5'
_chemical_formula_weight         485.05
_chemical_name_systematic
; 
\h^2^-(1-Ferrocenyl-3-pyridin-2-yl-propenone)-tetracarbonyl-iron(0)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.732(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.8797(6)
_cell_length_b                   12.0899(6)
_cell_length_c                   13.3961(7)
_cell_measurement_reflns_used    7485
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      32.38
_cell_measurement_theta_min      2.31
_cell_volume                     1997.65(17)
_computing_cell_refinement       'SMART V 5.625 (Bruker, 1999)'
_computing_data_collection       'SMART V 5.625 (Bruker, 1999)'
_computing_data_reduction        'SAINT V 6.23C (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL V 6.12 (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL V 6.12 (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXTL V 6.12 (Sheldrick, 2000)'
_computing_structure_solution    'SHELXTL V 6.12 (Sheldrick, 2000)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 0.661
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Smart Apex CCD diffractometer'
_diffrn_measurement_method       \w-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  0.0551
_diffrn_reflns_av_sigmaI/netI    0.0691
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            27237
_diffrn_reflns_theta_full        32.55
_diffrn_reflns_theta_max         32.55
_diffrn_reflns_theta_min         2.31
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.487
_exptl_absorpt_correction_T_max  0.8409
_exptl_absorpt_correction_T_min  0.6220
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(Sheldrick, 2000)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.318
_exptl_crystal_size_mid          0.138
_exptl_crystal_size_min          0.128
_refine_diff_density_max         0.745
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         7238
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0955
_refine_ls_R_factor_gt           0.0511
_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^)+(0.0183P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0713
_refine_ls_wR_factor_ref         0.0792
_reflns_number_gt                4282
_reflns_number_total             7238
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om200302z_si_002.cif
_cod_data_source_block           Compound_2
_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 

 Adding full bibliography for 4064740--4064742.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4064740