Direct Spectroscopic Observation of Large Quenching of First-Order Orbital Angular Momentum with Bending in Monomeric, Two-Coordinate Fe(II) Primary Amido Complexes and the Profound Magnetic Effects of the Absence of Jahn- and Renner-Teller Distortions in Rigorously Linear Coordination
W. Alexander Merrill; Troy A. Stich; Marcin Brynda; Gregory J. Yeagle; James C. Fettinger; Raymond De Hont; William M. Reiff; Charles E. Schulz; R. David Britt; Philip P. Power; Journal of the American Chemical Society 131 (2009) 12693–12702; doi:10.1021/ja903439t

data_4104963
_publ_section_title
;
 Direct Spectroscopic Observation of Large Quenching of First-Order
 Orbital Angular Momentum with Bending in Monomeric, Two-Coordinate Fe(II)
 Primary Amido Complexes and the Profound Magnetic Effects of the Absence
 of Jahn- and Renner-Teller Distortions in Rigorously Linear Coordination
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12693
_journal_page_last               12702
_journal_paper_doi               10.1021/ja903439t
_journal_volume                  131
_journal_year                    2009
_chemical_formula_moiety         'C48 H52 Fe N2'
_chemical_formula_sum            'C48 H52 Fe N2'
_chemical_formula_weight         712.77
_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                103.632(4)
_cell_angle_beta                 103.712(4)
_cell_angle_gamma                95.549(4)
_cell_formula_units_Z            2
_cell_length_a                   9.297(2)
_cell_length_b                   12.066(3)
_cell_length_c                   18.576(5)
_cell_measurement_reflns_used    5103
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.27
_cell_volume                     1941.5(8)
_computing_cell_refinement       'SAINT (7.16b) (Bruker, 2004)'
_computing_data_collection       'SMART (Version 5.054) (Bruker, 2002)'
_computing_data_reduction        'SAINT (7.16b) (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      190(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART'
_diffrn_measurement_method       '\w and \f'
_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  0.0353
_diffrn_reflns_av_sigmaI/netI    0.0533
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13646
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         1.17
_exptl_absorpt_coefficient_mu    0.424
_exptl_absorpt_correction_T_max  0.8906
_exptl_absorpt_correction_T_min  0.8322
_exptl_absorpt_correction_type   'empirical, SADABS (multi-scan)'
_exptl_absorpt_process_details   'SADABS 2.10 (Sheldrick, 2003)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_density_meas      0
_exptl_crystal_description       Block
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.699
_refine_diff_density_min         -0.721
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     530
_refine_ls_number_reflns         7009
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0695
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0631P)^2^+5.0613P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1805
_refine_ls_wR_factor_ref         0.1868
_reflns_number_gt                5586
_reflns_number_total             7009
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja903439t_si_001.cif
_cod_data_source_block           1272ffmi
_cod_original_cell_volume        1941.6(8)
_cod_database_code               4104963