Synthesis and Characterization of an Iron Complex Bearing a Cyclic Tetra-N-heterocyclic Carbene Ligand: An Artifical Heme Analogue?
Anneser, Markus R.; Haslinger, Stefan; Pöthig, Alexander; Cokoja, Mirza; Basset, Jean-Marie; Kühn, Fritz E; Inorganic chemistry  (2015) 150406075245005–; doi:10.1021/ic503043h

data_4342958
_publ_section_title
;
 Synthesis and Characterization of an Iron Complex Bearing a Cyclic
 Tetra-N-heterocyclic Carbene Ligand: An Artifical Heme Analogue?
;
_journal_name_full               'Inorganic chemistry'
_journal_page_first              150406075245005
_journal_paper_doi               10.1021/ic503043h
_journal_year                    2015
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C20 H28 Fe N8 O2 S2, 2(F6 P), 2(C2 H6 O S)'
_chemical_formula_sum            'C24 H40 F12 Fe N8 O4 P2 S4'
_chemical_formula_weight         978.71
_space_group_IT_number           14
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 107.631(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.7373(3)
_cell_length_b                   12.8339(3)
_cell_length_c                   13.1353(3)
_cell_measurement_reflns_used    9870
_cell_measurement_temperature    123
_cell_measurement_theta_max      25.3475
_cell_measurement_theta_min      2.2727
_cell_volume                     1885.70(8)
_computing_cell_refinement       'SAINT (Bruker, 2008b)'
_computing_data_collection       'APEX II Control Software (Bruker, 2008a)'
_computing_data_reduction        'SAINT (Bruker, 2008b)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2004)'
_computing_structure_refinement
'SHELXL97 (Sheldrick, 2008), SHELXLE (Huebschle, 2011)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123
_diffrn_detector                 ' CCD plate '
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.998
_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  0.0317
_diffrn_reflns_av_sigmaI/netI    0.0126
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            61518
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.40
_diffrn_reflns_theta_max         25.40
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    0.811
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6553
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker, 2008b'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.724
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.346
_refine_diff_density_min         -0.231
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3463
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0240
_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^)+(0.0249P)^2^+1.8925P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0583
_refine_ls_wR_factor_ref         0.0606
_reflns_number_gt                3102
_reflns_number_total             3463
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic503043h_si_001.cif
_cod_data_source_block           compound_2_CCDC_1036601
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4342958