Electron Density of Semi-Bridging Carbonyls. Metamorphosis of CO Ligands Observed via Experimental and Theoretical Investigations on [FeCo(CO)8]-
Piero Macchi; Luigi Garlaschelli; Angelo Sironi; Journal of the American Chemical Society 124 (2002) 14173–14184; doi:10.1021/ja026186e

data_4115330
_publ_contact_author             'P. Macchi'
_publ_contact_author_email       piero@csmtbo.mi.cnr.it
_publ_contact_author_fax         '+39 02 5031 4454'
_publ_contact_author_phone       '+39 02 5031 4451'
_publ_section_title
;
 Electron Density of Semi-Bridging Carbonyls. Metamorphosis of CO Ligands
 Observed via Experimental and Theoretical Investigations on [FeCo(CO)8]-
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14173
_journal_page_last               14184
_journal_paper_doi               10.1021/ja026186e
_journal_volume                  124
_journal_year                    2002
_chemical_formula_moiety         'C36 H30 N P2, C8 Co Fe O8'
_chemical_formula_sum            'C44 H30 Co Fe N O8 P2'
_chemical_formula_weight         877.41
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_cell_angle_beta                 91.99(2)
_cell_angle_gamma                97.57(1)
_cell_formula_units_Z            2
_cell_length_a                   10.562(1)
_cell_length_b                   12.545(1)
_cell_length_c                   15.190(1)
_cell_measurement_reflns_used    15021
_cell_measurement_temperature    125
_cell_measurement_theta_max      48.9
_cell_measurement_theta_min      2.2
_cell_volume                     1982.4(3)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Koritsanszky et al, (1995)'
_computing_publication_material  'Koritsanszky et al, (1995)'
_computing_structure_refinement  'Koritsanszky et al, (1995)'
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_exptl_absorpt_coefficient_mu    0.921
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_exptl_absorpt_correction_T_min  0.7443
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.336
_refine_diff_density_min         -0.250
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    refall
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_refine_ls_structure_factor_coef Fsqd
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