?-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_7050627
_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 H13 Fe O3 +, P F6 -'
_chemical_formula_sum            'C11 H13 F6 Fe O3 P'
_chemical_formula_weight         394.03
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 108.775(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.7979(18)
_cell_length_b                   7.3558(9)
_cell_length_c                   15.251(2)
_cell_measurement_reflns_used    4302
_cell_measurement_temperature    112(2)
_cell_measurement_theta_max      29.941
_cell_measurement_theta_min      2.415
_cell_volume                     1465.5(3)
_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, 1990)'
_diffrn_ambient_temperature      112(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 44.52
_diffrn_detector_type            'Bruker SMART 6000'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details
'   0.30 degree frames measured for  20.15 seconds each'
_diffrn_measurement_device       'three-circle goniometer with fixed chi'
_diffrn_measurement_device_type  'Bruker Platform goniometer'
_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  0.0656
_diffrn_reflns_av_sigmaI/netI    0.0348
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16064
_diffrn_reflns_theta_full        30.14
_diffrn_reflns_theta_max         30.14
_diffrn_reflns_theta_min         2.82
_diffrn_standards_decay_%        0.
_diffrn_standards_interval_time  1020
_diffrn_standards_number         124
_exptl_absorpt_coefficient_mu    1.212
_exptl_absorpt_correction_T_max  0.9531
_exptl_absorpt_correction_T_min  0.6493
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Face-indexed correction in XPrep 6.0'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.786
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'flat needle'
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.368
_refine_diff_density_min         -0.660
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.691
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         2300
_refine_ls_number_restraints     103
_refine_ls_restrained_S_all      1.677
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0609
_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^)+(0.0720Fo^2^)^2^]^-1^
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1646
_refine_ls_wR_factor_ref         0.1714
_reflns_number_gt                1916
_reflns_number_total             2300
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            b305252d.txt
_cod_data_source_block           02087
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               7050627