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_7222383
_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         'C32 H41 Fe N9, 2(F6 P)'
_chemical_formula_sum            'C32 H41 F12 Fe N9 P2'
_chemical_formula_weight         897.53
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -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                69.987(2)
_cell_angle_beta                 86.127(2)
_cell_angle_gamma                85.440(2)
_cell_formula_units_Z            4
_cell_length_a                   12.0501(4)
_cell_length_b                   17.2210(5)
_cell_length_c                   20.7696(6)
_cell_measurement_reflns_used    9788
_cell_measurement_temperature    123
_cell_measurement_theta_max      25.3655
_cell_measurement_theta_min      2.3805
_cell_volume                     4033.2(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 0.999
_diffrn_measured_fraction_theta_max 0.994
_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  0.0430
_diffrn_reflns_av_sigmaI/netI    0.0399
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            107634
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.43
_diffrn_reflns_theta_min         1.34
_exptl_absorpt_coefficient_mu    0.545
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6204
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker, 2008b'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.598
_exptl_crystal_size_mid          0.354
_exptl_crystal_size_min          0.228
_refine_diff_density_max         0.855
_refine_diff_density_min         -0.860
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1331
_refine_ls_number_reflns         14836
_refine_ls_number_restraints     489
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0931
_refine_ls_R_factor_gt           0.0634
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'W=1/[\S^2^(FO^2^)+(0.0540P)^2^+9.8316P] WHERE P=(FO^2^+2FC^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1417
_refine_ls_wR_factor_ref         0.1580
_reflns_number_gt                11084
_reflns_number_total             14836
_reflns_threshold_expression     i>2\s(i)
_cod_data_source_file            c5ra18270k2.cif
_cod_data_source_block           compound_2b
_cod_database_code               7222383