Spin Delocalization in Electron-Rich Iron(III) Piano-Stool σ-Acetylides. An Experimental (NMR) and Theoretical (DFT) Investigation
Paul, Frédéric; da Costa, Grégory; Bondon, Arnaud; Gauthier, Nicolas; Sinbandhit, Sourisak; Toupet, Loic; Costuas, Karine; Halet, Jean-François; Lapinte, Claude; Organometallics 26 (2007) 874–; doi:10.1021/om060989j

data_4072746
_publ_section_title
;
 Spin Delocalization in Electron-Rich Iron(III) Piano-Stool \s-Acetylides.
 An Experimental (NMR) and Theoretical (DFT) Investigation
;
_journal_issue                   4
_journal_name_full               Organometallics
_journal_page_first              874
_journal_paper_doi               10.1021/om060989j
_journal_volume                  26
_journal_year                    2007
_chemical_formula_sum            'C46 H48 Fe P2'
_chemical_formula_weight         718.63
_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                88.957(3)
_cell_angle_beta                 83.951(3)
_cell_angle_gamma                79.234(2)
_cell_formula_units_Z            2
_cell_length_a                   8.5747(5)
_cell_length_b                   11.7050(7)
_cell_length_c                   19.2720(10)
_cell_measurement_temperature    120(1)
_cell_volume                     1889.64(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.899
_diffrn_measured_fraction_theta_max 0.899
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0686
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            7942
_diffrn_reflns_theta_full        27.65
_diffrn_reflns_theta_max         27.65
_diffrn_reflns_theta_min         1.06
_exptl_absorpt_coefficient_mu    0.515
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.619
_refine_diff_density_min         -0.818
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       0.008(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   1.139
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         7942
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.1225
_refine_ls_R_factor_gt           0.0871
_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^)+(0.0904P)^2^+5.4105P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2058
_refine_ls_wR_factor_ref         0.2361
_reflns_number_gt                5867
_reflns_number_total             7942
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om060989jsi20061026_065155.cif
_cod_data_source_block           fpy76b
_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_sg_symbol_H-M      P-1
_cod_database_code               4072746