Indirectly Connected Bis(N-Heterocyclic Carbene) Bimetallic Complexes: Dependence of Metal−Metal Electronic Coupling on Linker Geometry
Tennyson, Andrew G.; Khramov, Dimitri M.; Varnado, C. Daniel; Creswell, Philip T.; Kamplain, Justin W.; Lynch, Vincent M.; Bielawski, Christopher W.; Organometallics 28 (2009) 5142–; doi:10.1021/om9004109

data_4069785
_publ_section_title
;
 Indirectly Connected Bis(N-Heterocyclic Carbene) Bimetallic Complexes:
 Dependence of Metal&#x2212;Metal Electronic Coupling on Linker Geometry
;
_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              5142
_journal_paper_doi               10.1021/om9004109
_journal_volume                  28
_journal_year                    2009
_chemical_formula_sum            'C12 H16 Fe0.5 N2.5'
_chemical_formula_weight         223.20
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_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                74.334(2)
_cell_angle_beta                 75.568(2)
_cell_angle_gamma                68.082(2)
_cell_formula_units_Z            4
_cell_length_a                   10.6870(5)
_cell_length_b                   10.6915(7)
_cell_length_c                   11.1718(9)
_cell_measurement_temperature    153(2)
_cell_volume                     1124.38(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0288
_diffrn_reflns_av_sigmaI/netI    0.0679
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6148
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    0.691
_exptl_absorpt_correction_T_max  0.9468
_exptl_absorpt_correction_T_min  0.8629
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             474
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.542
_refine_diff_density_min         -0.260
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     333
_refine_ls_number_reflns         3957
_refine_ls_number_restraints     108
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0973
_refine_ls_R_factor_gt           0.0566
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0421P)^2^+1.4245P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1206
_refine_ls_wR_factor_ref         0.1390
_reflns_number_gt                2659
_reflns_number_total             3957
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om9004109_si_002.cif
_cod_data_source_block           jkfe2
_cod_original_formula_sum        'C12 H16 Fe0.50 N2.50'
_cod_database_code               4069785