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_4064741
_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 O4'
_chemical_formula_sum            'C22 H15 Fe2 N O4'
_chemical_formula_weight         469.05
_chemical_name_systematic
; 
Tricarbonyl-(\h^4^-2-ferrocenyl-4-pyridin-2-yl-buta-1,3-dien-1-one)
-iron(0)
;
_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                 90.102(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.284(1)
_cell_length_b                   7.3420(5)
_cell_length_c                   16.522(1)
_cell_measurement_reflns_used    4063
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.67
_cell_measurement_theta_min      2.47
_cell_volume                     1975.3(2)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0611
_diffrn_reflns_av_sigmaI/netI    0.0715
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15499
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.497
_exptl_absorpt_correction_T_max  0.9451
_exptl_absorpt_correction_T_min  0.8500
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(Sheldrick, 2000)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.134
_exptl_crystal_size_mid          0.086
_exptl_crystal_size_min          0.038
_refine_diff_density_max         0.792
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3473
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.966
_refine_ls_R_factor_all          0.0721
_refine_ls_R_factor_gt           0.0432
_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^)+(0.0022P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0501
_refine_ls_wR_factor_ref         0.0531
_reflns_number_gt                2232
_reflns_number_total             3473
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om200302z_si_002.cif
_cod_data_source_block           Compound_3
_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/n'
_cod_database_code               4064741