The QTAIM Approach to Chemical Bonding Between Transition Metals and Carbocyclic Rings: A Combined Experimental and Theoretical Study of (η5-C5H5)Mn(CO)3, (η6-C6H6)Cr(CO)3, and (E)-{(η5-C5H4)CF=CF(η5-C5H4)}(η5-C5H5)2Fe2
Louis J. Farrugia; Cameron Evans; Dieter Lentz; Max Roemer; Journal of the American Chemical Society 131 (2009) 1251–1268; doi:10.1021/ja808303j

data_4103816
_publ_contact_author_address
;
Department of Chemistry
University of Glasgow
Glasgow
G12 8QQ Scotland, UK
;
_publ_contact_author_email       louis@chem.gla.ac.uk
_publ_contact_author_fax         44(0141)3304888
_publ_contact_author_name        'Farrugia, Louis J.'
_publ_contact_author_phone       44(0141)3305137
_publ_section_title
;
 The QTAIM Approach to Chemical Bonding Between Transition Metals and
 Carbocyclic Rings: A Combined Experimental and Theoretical Study of
 (\h5-C5H5)Mn(CO)3, (\h6-C6H6)Cr(CO)3, and
 (E)-{(\h5-C5H4)CF=CF(\h5-C5H4)}(\h5-C5H5)2Fe2
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1251
_journal_page_last               1268
_journal_paper_doi               10.1021/ja808303j
_journal_volume                  131
_journal_year                    2009
_chemical_compound_source        'commercial purchase'
_chemical_formula_moiety         'C8 H5 Mn O3'
_chemical_formula_sum            'C8 H5 Mn O3'
_chemical_formula_weight         204.06
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             '08-Aug-08 T17:03:35-00:00'
_audit_creation_method           'XD routine XDCIF'
_cell_angle_alpha                90
_cell_angle_beta                 115.7640(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.7573(3)
_cell_length_b                   6.9348(2)
_cell_length_c                   11.6614(3)
_cell_measurement_reflns_used    13860
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.728
_cell_measurement_theta_min      2
_cell_measurement_wavelength     0.71073
_cell_volume                     783.46(4)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.0161445
_diffrn_orient_matrix_UB_12      -0.127851
_diffrn_orient_matrix_UB_13      0.0310397
_diffrn_orient_matrix_UB_21      0.0857105
_diffrn_orient_matrix_UB_22      -0.0516586
_diffrn_orient_matrix_UB_23      -0.0023556
_diffrn_orient_matrix_UB_31      0.0553467
_diffrn_orient_matrix_UB_32      0.0427054
_diffrn_orient_matrix_UB_33      0.0900765
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            123725
_diffrn_reflns_reduction_process
;
 Scaled and merged with SORTAV
 R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
 R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_diffrn_reflns_theta_full        50.06
_diffrn_reflns_theta_max         50.06
_diffrn_reflns_theta_min         2.15
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    1.64
_exptl_absorpt_correction_T_max  0.815
_exptl_absorpt_correction_T_min  0.617
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
   P. Coppens, L. Leiserowitz, D Rabinovich, Acta Cryst.
   (1965), 18, 1035-1038
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.73
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.281
_refine_diff_density_min         -0.257
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       0.396
_refine_ls_extinction_expression
;
        Becker, P.J. & Coppens, P. (1974) Acta Cryst., A30, 129-153.
;
_refine_ls_extinction_method     'Becker-Coppens type 1 Lorentzian isotropic'
_refine_ls_goodness_of_fit_ref   1.429
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         7245
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0248
_refine_ls_R_factor_gt           0.016
_refine_ls_shift/su_max          0.00003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
        calc w1 = 1/[s^2^(Fo)]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.012
_reflns_number_gt                7039
_reflns_number_total             8240
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ja808303j_si_007_1.cif
_cod_data_source_block           mn
_cod_database_code               4103816
_cod_database_fobs_code          4103816