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_4087922
_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         'C25 H27 Fe N9, 2(F6 P), C4 H10 O'
_chemical_formula_sum            'C29 H37 F12 Fe N9 O P2'
_chemical_formula_weight         873.47
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 98.106(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.9386(9)
_cell_length_b                   11.1672(5)
_cell_length_c                   30.9935(14)
_cell_measurement_reflns_used    9840
_cell_measurement_temperature    123
_cell_measurement_theta_max      25.4117
_cell_measurement_theta_min      2.3175
_cell_volume                     7517.3(6)
_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 0.965
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device       ' \k-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker APEX-II CCD '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  'MONTEL optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'rotating anode FR591'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0859
_diffrn_reflns_av_sigmaI/netI    0.0519
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            96788
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.56
_diffrn_reflns_theta_min         1.07
_exptl_absorpt_coefficient_mu    0.585
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5389
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker, 2008b'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             3568
_exptl_crystal_size_max          0.413
_exptl_crystal_size_mid          0.232
_exptl_crystal_size_min          0.144
_refine_diff_density_max         1.290
_refine_diff_density_min         -0.632
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1057
_refine_ls_number_reflns         13529
_refine_ls_number_restraints     123
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0923
_refine_ls_R_factor_gt           0.0620
_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^)+(0.0812P)^2^+13.7025P] WHERE P=(FO^2^+2FC^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1507
_refine_ls_wR_factor_ref         0.1683
_reflns_number_gt                9672
_reflns_number_total             13529
_reflns_threshold_expression     i>2\s(i)
_cod_data_source_file            om5b00732_si_002.cif
_cod_data_source_block           compound_C4_CCDC_1420289
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4087922