NHC Versus Pyridine: How “Teeth” Change the Redox Behavior of Iron(II) Complexes
Weiss, Daniel T.; Anneser, Markus R.; Haslinger, Stefan; Pöthig, Alexander; Cokoja, Mirza; Basset, Jean-Marie; Kühn, Fritz E.; Organometallics 34 (2015) 5155–; doi:10.1021/acs.organomet.5b00732

data_4087924
_publ_section_title
;
 NHC Versus Pyridine: How &#x201C;Teeth&#x201D; Change the Redox Behavior
 of Iron(II) Complexes
;
_journal_issue                   20
_journal_name_full               Organometallics
_journal_page_first              5155
_journal_paper_doi               10.1021/acs.organomet.5b00732
_journal_volume                  34
_journal_year                    2015
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C21 H23 Fe N9, 2(F6 P)'
_chemical_formula_sum            'C21 H23 F12 Fe N9 P2'
_chemical_formula_weight         747.27
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 98.374(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.6146(2)
_cell_length_b                   14.9966(3)
_cell_length_c                   19.4741(4)
_cell_measurement_reflns_used    9935
_cell_measurement_temperature    123
_cell_measurement_theta_max      25.1840
_cell_measurement_theta_min      2.3575
_cell_volume                     3355.83(11)
_computing_cell_refinement       'SAINT (Bruker, 2012)'
_computing_data_collection       'APEX II Control Software (Bruker, 2013)'
_computing_data_reduction        'SAINT (Bruker, 2012)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2004)'
_computing_structure_refinement
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      123
_diffrn_detector                 ' CCD plate '
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       ' \k-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker APEX-II CCD '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0635
_diffrn_reflns_av_sigmaI/netI    0.0311
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            78656
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.41
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    0.639
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5535
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker, 2008b'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.474
_exptl_crystal_size_mid          0.406
_exptl_crystal_size_min          0.178
_platon_squeeze_details
;
The unit cell contains 9 molecules acetonitrile which have been treated
as a diffuse contribution to the overall scattering without specific 
atom positions by SQUEEZE/PLATON. Acetonitrile was used as a solvent 
for crystallization.
;
_refine_diff_density_max         0.651
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     483
_refine_ls_number_reflns         6164
_refine_ls_number_restraints     102
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0408
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'W=1/[\S^2^(FO^2^)+(0.0402P)^2^+5.0767P] WHERE P=(FO^2^+2FC^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0933
_refine_ls_wR_factor_ref         0.0999
_reflns_number_gt                4998
_reflns_number_total             6164
_reflns_threshold_expression     i>2\s(i)
_cod_data_source_file            om5b00732_si_002.cif
_cod_data_source_block           compound_C6_CCDC_1420291
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4087924