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_7222384
_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         'C26 H28 Fe N8, 2(F6 P)'
_chemical_formula_sum            'C26 H28 F12 Fe N8 P2'
_chemical_formula_weight         798.35
_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                 99.406(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.1865(9)
_cell_length_b                   10.7359(4)
_cell_length_c                   15.8045(7)
_cell_measurement_reflns_used    9998
_cell_measurement_temperature    123
_cell_measurement_theta_max      25.3735
_cell_measurement_theta_min      2.1519
_cell_volume                     3211.7(2)
_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 0.992
_diffrn_measured_fraction_theta_max 0.986
_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  0.0608
_diffrn_reflns_av_sigmaI/netI    0.0478
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            43083
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.42
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    0.673
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5071
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker, 2008b'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.439
_exptl_crystal_size_mid          0.191
_exptl_crystal_size_min          0.075
_refine_diff_density_max         0.514
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         5841
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0835
_refine_ls_R_factor_gt           0.0504
_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^)+(0.0322P)^2^+6.5078P] WHERE P=(FO^2^+2FC^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1038
_refine_ls_wR_factor_ref         0.1165
_reflns_number_gt                4193
_reflns_number_total             5841
_reflns_threshold_expression     i>2\s(i)
_cod_data_source_file            c5ra18270k2.cif
_cod_data_source_block           compound_3a
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7222384