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_4104964
_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         'C72 H100 Fe N2'
_chemical_formula_sum            'C72 H100 Fe N2'
_chemical_formula_weight         1049.39
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.1570(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.9432(9)
_cell_length_b                   17.7150(12)
_cell_length_c                   14.6698(10)
_cell_measurement_reflns_used    5636
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      29.90
_cell_measurement_theta_min      2.75
_cell_volume                     3092.6(4)
_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      90(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_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  0.0392
_diffrn_reflns_av_sigmaI/netI    0.0332
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27551
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    0.286
_exptl_absorpt_correction_T_max  0.9398
_exptl_absorpt_correction_T_min  0.8894
_exptl_absorpt_correction_type   'empirical, SADABS (multi-scan)'
_exptl_absorpt_process_details   'SADABS 2.10 (Sheldrick, 2003)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.127
_exptl_crystal_density_meas      0
_exptl_crystal_description       Block
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.825
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     405
_refine_ls_number_reflns         7087
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0442
_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 w=1/[\s^2^(Fo^2^)+(0.0591P)^2^+1.6529P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1107
_refine_ls_wR_factor_ref         0.1234
_reflns_number_gt                5324
_reflns_number_total             7087
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja903439t_si_002.cif
_cod_data_source_block           1241ffmi
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4104964