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_7109486
_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(C38 H50 Fe N10), 4(F6 P), C4 H8 O, C4 O'
_chemical_formula_sum            'C42 H54 F12 Fe N10 O P2'
_chemical_formula_weight         1060.74
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                112.364(3)
_cell_angle_beta                 95.655(3)
_cell_angle_gamma                90.690(3)
_cell_formula_units_Z            4
_cell_length_a                   12.8044(5)
_cell_length_b                   20.5091(5)
_cell_length_c                   20.5285(6)
_cell_measurement_reflns_used    25213
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.8539
_cell_measurement_theta_min      2.5136
_cell_volume                     4954.0(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
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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 0.970
_diffrn_measured_fraction_theta_max 0.909
_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  0.0461
_diffrn_reflns_av_sigmaI/netI    0.0349
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            108517
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.91
_diffrn_reflns_theta_min         2.52
_exptl_absorpt_coefficient_mu    0.458
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91553
_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    1.422
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             2192
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.018
_refine_diff_density_min         -0.571
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1225
_refine_ls_number_reflns         23760
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0880
_refine_ls_R_factor_gt           0.0668
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0991P)^2^+4.7881P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1778
_refine_ls_wR_factor_ref         0.1956
_reflns_number_gt                18223
_reflns_number_total             23760
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc43833c.txt
_cod_data_source_block           fecab3
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7109486