Isocyanide Substitution Reactions at the Trans Labile Sites of an Iron(II) N-Heterocyclic Carbene Complex
Haslinger, Stefan; Lindhorst, Anja Cosima; Kück, Jens Wilhelm; Cokoja, Mirza; Pöthig, Alexander; Kühn, Fritz Elmar; RSC Adv.  (2015) –; doi:10.1039/C5RA18270K

data_7222387
_publ_section_title
;
 Isocyanide Substitution Reactions at the Trans Labile Sites of an
 Iron(II) N-Heterocyclic Carbene Complex
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA18270K
_journal_year                    2015
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C41 H35 Fe N9 O3, 2(F6 P)'
_chemical_formula_sum            'C41 H35 F12 Fe N9 O3 P2'
_chemical_formula_weight         1047.57
_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
_audit_update_record
;
2015-09-07 deposited with the CCDC.
2015-09-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.721(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.0891(1)
_cell_length_b                   21.8620(3)
_cell_length_c                   24.9410(3)
_cell_measurement_reflns_used    9768
_cell_measurement_temperature    123
_cell_measurement_theta_max      26.3877
_cell_measurement_theta_min      2.4852
_cell_volume                     4380.35(10)
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      123
_diffrn_detector                 ' CCD plate '
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.987
_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  0.0315
_diffrn_reflns_av_sigmaI/netI    0.0227
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            44310
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         1.24
_exptl_absorpt_coefficient_mu    0.520
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6557
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker, 2008b'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2128
_exptl_crystal_size_max          0.529
_exptl_crystal_size_mid          0.245
_exptl_crystal_size_min          0.168
_refine_diff_density_max         1.093
_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     616
_refine_ls_number_reflns         8851
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0380
_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^)+(0.0549P)^2^+4.5379P] WHERE P=(FO^2^+2FC^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1016
_refine_ls_wR_factor_ref         0.1059
_reflns_number_gt                7998
_reflns_number_total             8851
_reflns_threshold_expression     i>2\s(i)
_cod_data_source_file            c5ra18270k2.cif
_cod_data_source_block           compound_5b
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7222387