Intramolecular Electron Transfers Thwart Bistability in a Pentanuclear Iron Complex.
Gouré, Eric; Gerey, Bertrand; Clémancey, Martin; Pécaut, Jacques; Molton, Florian; Latour, Jean-Marc; Blondin, Geneviève; Collomb, Marie-Noëlle; Inorganic chemistry 55 (2016) 9178–9186; doi:10.1021/acs.inorgchem.6b00791

data_4347929
_publ_section_title
;
 Intramolecular Electron Transfers Thwart Bistability in a Pentanuclear
 Iron Complex.
;
_journal_issue                   18
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9178
_journal_page_last               9186
_journal_paper_doi               10.1021/acs.inorgchem.6b00791
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C153 H60.5 B3 F60 Fe5 N24.5 O1.5'
_chemical_formula_weight         3717.44
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 91.807(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.329(2)
_cell_length_b                   28.882(3)
_cell_length_c                   19.942(2)
_cell_measurement_reflns_used    1484
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      20.9010
_cell_measurement_theta_min      2.6310
_cell_volume                     15157(2)
_computing_cell_refinement
;
Agilent Technologies, (2014), CrysAlisPro Software system, 
version 1.171. 37.35, Agilent Technologies UK Ltd, Oxford, UK
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_computing_data_collection
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Agilent Technologies, (2014), CrysAlisPro Software system, 
version 1.171.37.35, Agilent Technologies UK Ltd, Oxford, UK
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_computing_data_reduction
;
Agilent Technologies, (2014), CrysAlisPro Software system, 
version 1.171. 37.35, Agilent Technologies UK Ltd, Oxford, UK
;
_computing_molecular_graphics
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Mercury 3.5 New software for searching the Cambridge Structural Database 
and visualizing crystal structures (I.J. Bruno, J.C. Cole, P.R. Edgington, 
M. Kessler, C.F. Macrae, P. McCabe, J. Pearson, R. Taylor, 
Acta Cryst., 2002, B58, 389-397)
;
_computing_publication_material
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SHELXL-2013 
(Sheldrick, Acta Cryst. A64, 112-122)
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_computing_structure_refinement
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OLEX2: a complete structure solution, refinement and analysis program 
(O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and 
H. Puschmann. J. Appl. Cryst. 2009, 42, 339-34).
;
_computing_structure_solution
;
SUPERFLIP program (Palatinus, L. & Chapuis, G. J. Appl. Cryst., 2007,
 40, 786-790)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 15.9653
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
  1 omega  -77.00  -32.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       -0.6250  178.0000  -30.0000 45

  2 omega  -77.00  -32.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       -0.6250  178.0000  120.0000 45

  3 omega   34.00  124.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       55.5052   57.0000  120.0000 90

  4 omega  -13.00   77.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       55.5052  -57.0000  -30.0000 90

  5 omega -130.00   16.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      -56.7552    0.0000  150.0000 146

;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
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_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1937
_diffrn_reflns_av_unetI/netI     0.2004
_diffrn_reflns_Laue_measured_fraction_full 0.995
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_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -28
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_diffrn_reflns_number            45409
_diffrn_reflns_point_group_measured_fraction_full 0.995
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
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_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.604
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_exptl_absorpt_correction_T_min  0.914
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;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'translucent dark brown'
_exptl_crystal_density_diffrn    1.629
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_refine_diff_density_max         1.166
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_parameters     1171
_refine_ls_number_reflns         15434
_refine_ls_number_restraints     102
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.2107
_refine_ls_R_factor_gt           0.1115
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1100P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                7172
_reflns_number_total             15434
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_cod_data_source_file            ic6b00791_si_002.cif
_cod_data_source_block           eg264_3
_cod_original_cell_volume        15157(3)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C153 H60.50 B3 F60 Fe5 N24.50 O1.50'
_cod_database_code               4347929
_shelx_estimated_absorpt_t_min   0.834
_shelx_estimated_absorpt_t_max   0.941
_shelxl_version_number           2013-4
_shelx_res_checksum              39229
_shelx_hkl_checksum              96797