Towards longer-lived metal-to-ligand charge transfer states of iron(II) complexes: an N-heterocyclic carbene approach
Yizhu Liu; Tobias Harlang; Sophie E. Canton; Pavel Chabera; Karina Suarez-Alcantara; Andre Fleckhaus; Dimali A. Vithanage; Erik Goransson; Alice Corani; Reiner Lomoth; Villy Sundstrom; Kenneth Warnmark; Chem.Commun. 49 (2013) 6412–; doi:10.1039/c3cc43833c

data_7109485
_publ_section_title
;
 Towards longer-lived metal-to-ligand charge transfer states of iron(II)
 complexes: an N-heterocyclic carbene approach
;
_journal_name_full               Chem.Commun.
_journal_page_first              6412
_journal_paper_doi               10.1039/c3cc43833c
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety
'2(C26 H26 Fe N10), 4(F6 P), 0.22(C2), 0.4(N), 0.38(C)'
_chemical_formula_sum            'C52.82 H52 F24 Fe2 N20.4 P4'
_chemical_formula_weight         1664.73
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.996(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.2230(6)
_cell_length_b                   11.5332(3)
_cell_length_c                   29.2642(8)
_cell_measurement_reflns_used    28857
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.9007
_cell_measurement_theta_min      2.4815
_cell_volume                     6741.5(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_structure_refinement
'Bruker SHELXTL (Sheldrick, 2008) and WinGX (Farrugia, 1999)'
_computing_structure_solution
'Bruker SHELXTL (Sheldrick, 2008) and WinGX (Farrugia, 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1829
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0558
_diffrn_reflns_av_sigmaI/netI    0.0374
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            148320
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.94
_diffrn_reflns_theta_min         2.49
_exptl_absorpt_coefficient_mu    0.647
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66018
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             3360
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.711
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     949
_refine_ls_number_reflns         16747
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.1034
_refine_ls_R_factor_gt           0.0680
_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^)+(0.0663P)^2^+8.2577P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1555
_refine_ls_wR_factor_ref         0.1727
_reflns_number_gt                11589
_reflns_number_total             16747
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc43833c.txt
_cod_data_source_block           FeCAB2b
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C52.82 H52 F24 Fe2 N20.40 P4'
_cod_database_code               7109485