?-Donor olefin substituents alter olefin binding to CpFe(CO)2+Electronic supplementary information available: selected bond lengths and angles in CpFe(CO)2(H2C?CHNMe2)+ and CpFe(CO)2(H2C?CHOEt)+; calculated orbital occupancies and natural charges in the iron-olefin complex and the free olefin. See http://www.rsc.org/suppdata/nj/b3/b305252d/
Watson, Lori A.; Franzman, Bethany; Bollinger, John C.; Caulton, Kenneth G.; New Journal of Chemistry 27 (2003) 1769–; doi:10.1039/b305252d

data_7050628
_publ_section_title
;
 ?-Donor olefin substituents alter olefin binding to
 CpFe(CO)2+Electronic supplementary information available: selected
 bond lengths and angles in CpFe(CO)2(H2C?CHNMe2)+ and
 CpFe(CO)2(H2C?CHOEt)+; calculated orbital occupancies and natural
 charges in the iron-olefin complex and the free olefin. See
 http://www.rsc.org/suppdata/nj/b3/b305252d/
;
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1769
_journal_paper_doi               10.1039/b305252d
_journal_volume                  27
_journal_year                    2003
_chemical_formula_moiety         'C11 H14 Fe N O2 +, F6 P -'
_chemical_formula_sum            'C11 H14 F6 Fe N O2 P'
_chemical_formula_weight         393.05
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.730(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.3364(17)
_cell_length_b                   25.006(6)
_cell_length_c                   8.1750(18)
_cell_measurement_reflns_used    1024
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      39.92
_cell_measurement_theta_min      3.01
_cell_volume                     1473.5(6)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999), XTEL (local package)'
_computing_molecular_graphics    'XTEL (local library)'
_computing_publication_material  'XTEL (local library)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 44.52
_diffrn_detector_type            'Bruker SMART 6000'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
'   0.30 degree frames measured for   3.16 seconds each'
_diffrn_measurement_device       'three-circle goniometer with fixed chi'
_diffrn_measurement_device_type  'Bruker Platform goniometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_collimation    'Bruker focusing collimator'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_sigmaI/netI    0.0218
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            49367
_diffrn_reflns_theta_full        40.04
_diffrn_reflns_theta_max         40.04
_diffrn_reflns_theta_min         2.66
_diffrn_standards_decay_%        0.
_diffrn_standards_interval_time  163
_diffrn_standards_number         549
_exptl_absorpt_coefficient_mu    1.202
_exptl_absorpt_correction_T_max  0.836
_exptl_absorpt_correction_T_min  0.542
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'Face-indexed correction via XPREP 6.0 (Bruker, 2001)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.772
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.76
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.805
_refine_diff_density_min         -0.598
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.447
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         9138
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.447
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0318
_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
[\s^2^(Fo^2^)+(0.035Fo^2^)^2^]^-1^
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0845
_refine_ls_wR_factor_ref         0.0872
_reflns_number_gt                7734
_reflns_number_total             9138
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            b305252d.txt
_cod_data_source_block           02089
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7050628