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_4342960
_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         'C16 H16 Fe N9 O, 2(F6 P), C2 H3 N'
_chemical_formula_sum            'C18 H19 F12 Fe N10 O P2'
_chemical_formula_weight         737.22
_space_group_IT_number           14
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 98.080(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.3260(2)
_cell_length_b                   22.1080(5)
_cell_length_c                   14.6258(3)
_cell_measurement_reflns_used    9991
_cell_measurement_temperature    123
_cell_measurement_theta_max      25.1580
_cell_measurement_theta_min      2.3179
_cell_volume                     2665.46(10)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0577
_diffrn_reflns_av_sigmaI/netI    0.0309
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            59682
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.38
_diffrn_reflns_theta_max         25.38
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    0.807
_exptl_absorpt_correction_T_max  0.880
_exptl_absorpt_correction_T_min  0.709
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker, 2008b'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.837
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1476
_exptl_crystal_size_max          0.460
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.937
_refine_diff_density_min         -0.619
_refine_diff_density_rms         0.078
_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     398
_refine_ls_number_reflns         4895
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0417
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0418P)^2^+5.9214P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0962
_refine_ls_wR_factor_ref         0.1040
_reflns_number_gt                3898
_reflns_number_total             4895
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic503043h_si_001.cif
_cod_data_source_block           compound_4_CCDC_1036603
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4342960