Charge-ordering transition in iron oxide Fe4O5 involving competing dimer and trimer formation
Sergey V. Ovsyannikov; Maxim Bykov; Elena Bykova; Denis P. Kozlenko; Alexander A. Tsirlin; Alexander E. Karkin; Vladimir V. Shchennikov; Sergey E. Kichanov; Huiyang Gou; Artem M. Abakumov; Ricardo Egoavil; Johan Verbeeck; Catherine McCammon; Vadim Dyadkin; Dmitry Chernyshov; Sander van Smaalen; Leonid S. Dubrovinsky; Nature Chemistry 8 (2016) 501–508; doi:10.1038/nchem.2478

data_1551314
_publ_section_title
;
 Charge-ordering transition in iron oxide Fe4O5 involving competing dimer
 and trimer formation
;
_journal_name_full               'Nature Chemistry'
_journal_page_first              501
_journal_page_last               508
_journal_paper_doi               10.1038/nchem.2478
_journal_volume                  8
_journal_year                    2016
_chemical_formula_moiety         'Fe4 O5'
_chemical_formula_sum            'Fe4 O5'
_chemical_formula_weight         303.4
_chemical_name_systematic        ' iron (II,III) oxide'
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb (-1/2*x+z,1/2*x,y)'
_space_group_name_H-M_alt        'P 1 21/m 1 (c,2*a+c,b)'
_space_group_ssg_name            C21/m(\a\b0)0s
_symmetry_cell_setting           monoclinic
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   2.8610(4)
_cell_length_b                   9.8123(5)
_cell_length_c                   12.5425(11)
_cell_measurement_reflns_used    2536
_cell_measurement_temperature    4
_cell_measurement_theta_max      31.2730
_cell_measurement_theta_min      1.6160
_cell_modulation_dimension       1
_cell_volume                     352.11(6)
_computing_cell_refinement       'CrysAlis Pro (Oxford Diffraction Ltd, 2010)'
_computing_data_collection       'CrysAlis Pro (Oxford Diffraction Ltd, 2010)'
_computing_data_reduction        'CrysAlis Pro (Oxford Diffraction Ltd, 2010)'
_computing_molecular_graphics    'Diamond 3.0'
_computing_publication_material  enCIFer
_computing_structure_refinement  'Jana2006 (Praha, Czech Republic)'
_computing_structure_solution    'Jana2006 (Praha, Czech Republic)'
_diffrn_ambient_temperature      4
_diffrn_detector                 'Pilatus 2M pixel detector'
_diffrn_detector_area_resol_mean 5.8
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.73
_diffrn_measurement_device_type  'Pilatus @ SNBL'
_diffrn_measurement_method       '\f scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Beamline BM1A, ESRF, Grenoble, France'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.68884
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_unetI/netI     0.006
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_index_m_1_max 1
_diffrn_reflns_limit_index_m_1_min -1
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7052
_diffrn_reflns_theta_full        13.76
_diffrn_reflns_theta_max         31.44
_diffrn_reflns_theta_min         3.14
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    14.214
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.32722
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.723
_exptl_crystal_description       prism
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.055
_refine_diff_density_max         1.36
_refine_diff_density_min         -2.47
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    4.27
_refine_ls_goodness_of_fit_ref   3.62
_refine_ls_number_constraints    0
_refine_ls_number_parameters     59
_refine_ls_number_reflns         2241
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0518
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0845
_refine_ls_wR_factor_ref         0.0850
_reflns_number_gt                1603
_reflns_number_total             2241
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            nchem.2478-s2.cif
_cod_data_source_block           Fe4O5_4K
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the built-in table derived from the CIF
Core dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               1551314