#------------------------------------------------------------------------------
#$Date: 2023-02-25 10:40:54 +0200 (Sat, 25 Feb 2023) $
#$Revision: 281141 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/24/7712410.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7712410
loop_
_publ_author_name
'Ovsyannikov, Sergey'
'Kar'kin, Alexander Evgenievitch'
'Korobeinikov, Igor'
'Morozova, Natalia Vladimirovna'
'Bykov, Maxim'
'Bykova, Elena'
'Wilhelm, Fabrice'
'Rogalev, Andrei'
'Dubrovinsky, Leonid'
_publ_section_title
;
 Electronic properties of single-crystalline Fe4O5
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT00381G
_journal_year                    2023
_chemical_formula_moiety         'Fe4 O5'
_chemical_formula_sum            'Fe4 O5'
_chemical_formula_weight         303.40
_chemical_name_common            'iron(II, III) oxide'
_chemical_name_systematic        dioxo(oxoferriooxy)iron
_space_group_crystal_system      orthorhombic
_space_group_IT_number           63
_space_group_name_Hall           '-C 2c 2'
_space_group_name_H-M_alt        'C m c m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2022-11-21
_audit_creation_method
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_audit_update_record
;
2022-11-21 deposited with the CCDC.	2023-02-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   2.89060(10)
_cell_length_b                   9.8024(3)
_cell_length_c                   12.5804(4)
_cell_measurement_reflns_used    3143
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      36.9210
_cell_measurement_theta_min      3.2320
_cell_volume                     356.46(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean 8.3370
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_unetI/netI     0.0172
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            5477
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         37.365
_diffrn_reflns_theta_min         4.158
_exptl_absorpt_coefficient_mu    15.847
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62880
_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_colour_primary    black
_exptl_crystal_density_diffrn    5.653
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             576
_exptl_crystal_recrystallization_method
'high-pressure high-temperature synthesis'
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.421
_refine_diff_density_min         -1.596
_refine_diff_density_rms         0.206
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.166
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     31
_refine_ls_number_reflns         540
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.166
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0257
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0294P)²+0.6581P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0610
_refine_ls_wR_factor_ref         0.0631
_reflns_Friedel_coverage         0.000
_reflns_number_gt                469
_reflns_number_total             540
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt00381g1.cif
_cod_data_source_block           test
_cod_database_code               7712410
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.742
_shelx_estimated_absorpt_t_min   0.505
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y, -z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z-1/2'
'-x, y, z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'-x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe2 Fe 0.0000 0.0000 0.0000 0.00859(12) Uani 1 4 d S T P . .
Fe1 Fe 0.0000 0.50518(5) 0.2500 0.01199(13) Uani 1 4 d S T P . .
Fe3 Fe 0.0000 0.26036(3) 0.11744(3) 0.00894(11) Uani 1 2 d S T P . .
O1 O 0.0000 0.1601(3) 0.2500 0.0082(4) Uani 1 4 d S T P . .
O3 O 0.0000 0.09297(17) 0.64237(15) 0.0090(3) Uani 1 2 d S T P . .
O2 O 0.0000 0.35898(18) 0.54413(15) 0.0101(3) Uani 1 2 d S T P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Fe2 Fe2 Fe2 180.0 1_455 1_655 ?
Fe2 Fe2 Fe3 90.0 1_655 9 ?
Fe2 Fe2 Fe3 90.0 1_455 9 ?
Fe2 Fe2 Fe3 90.0 1_455 . ?
Fe2 Fe2 Fe3 90.0 1_655 . ?
Fe3 Fe2 Fe3 180.0 . 9 ?
O3 Fe2 Fe2 90.0 10_556 1_455 ?
O3 Fe2 Fe2 90.0 2_554 1_655 ?
O3 Fe2 Fe2 90.0 10_556 1_655 ?
O3 Fe2 Fe2 90.0 2_554 1_455 ?
O3 Fe2 Fe3 93.10(5) 2_554 9 ?
O3 Fe2 Fe3 93.10(5) 10_556 . ?
O3 Fe2 Fe3 86.90(5) 10_556 9 ?
O3 Fe2 Fe3 86.90(5) 2_554 . ?
O3 Fe2 O3 180.00(10) 10_556 2_554 ?
O3 Fe2 O2 93.65(6) 10_556 14_546 ?
O3 Fe2 O2 86.35(6) 2_554 14_546 ?
O3 Fe2 O2 86.35(6) 10_556 6_554 ?
O3 Fe2 O2 86.35(6) 10_556 6_454 ?
O3 Fe2 O2 93.65(6) 2_554 6_454 ?
O3 Fe2 O2 93.65(6) 10_556 14_446 ?
O3 Fe2 O2 93.65(6) 2_554 6_554 ?
O3 Fe2 O2 86.35(6) 2_554 14_446 ?
O2 Fe2 Fe2 134.13(3) 14_446 1_655 ?
O2 Fe2 Fe2 45.87(3) 6_454 1_455 ?
O2 Fe2 Fe2 134.13(3) 14_546 1_455 ?
O2 Fe2 Fe2 45.87(3) 14_446 1_455 ?
O2 Fe2 Fe2 45.87(3) 14_546 1_655 ?
O2 Fe2 Fe2 134.13(3) 6_554 1_455 ?
O2 Fe2 Fe2 134.13(3) 6_454 1_655 ?
O2 Fe2 Fe2 45.87(3) 6_554 1_655 ?
O2 Fe2 Fe3 44.73(4) 6_554 . ?
O2 Fe2 Fe3 44.73(4) 6_454 . ?
O2 Fe2 Fe3 135.27(4) 6_454 9 ?
O2 Fe2 Fe3 135.27(4) 14_446 . ?
O2 Fe2 Fe3 44.73(4) 14_546 9 ?
O2 Fe2 Fe3 135.27(4) 14_546 . ?
O2 Fe2 Fe3 44.73(4) 14_446 9 ?
O2 Fe2 Fe3 135.27(4) 6_554 9 ?
O2 Fe2 O2 91.73(7) 14_446 6_454 ?
O2 Fe2 O2 88.27(7) 6_554 6_454 ?
O2 Fe2 O2 91.73(7) 6_554 14_546 ?
O2 Fe2 O2 180.00(12) 14_546 6_454 ?
O2 Fe2 O2 88.27(7) 14_446 14_546 ?
O2 Fe2 O2 180.00(12) 14_446 6_554 ?
Fe1 Fe1 Fe1 180.0 1_655 1_455 ?
Fe1 Fe1 Fe3 90.0 1_455 . ?
Fe1 Fe1 Fe3 90.0 1_655 10_556 ?
Fe1 Fe1 Fe3 90.0 1_655 . ?
Fe1 Fe1 Fe3 90.0 1_455 10_556 ?
Fe3 Fe1 Fe3 69.594(18) 10_556 . ?
O1 Fe1 Fe1 133.59(5) 5_455 1_655 ?
O1 Fe1 Fe1 46.41(5) 5_455 1_455 ?
O1 Fe1 Fe1 133.59(5) 5 1_455 ?
O1 Fe1 Fe1 46.41(5) 5 1_655 ?
O1 Fe1 Fe3 126.50(3) 5 . ?
O1 Fe1 Fe3 126.50(3) 5_455 . ?
O1 Fe1 Fe3 126.50(3) 5_455 10_556 ?
O1 Fe1 Fe3 126.50(3) 5 10_556 ?
O1 Fe1 O1 87.18(10) 5 5_455 ?
O1 Fe1 O3 82.18(5) 5 13_556 ?
O1 Fe1 O3 140.27(5) 5 6_454 ?
O1 Fe1 O3 82.18(5) 5_455 6_454 ?
O1 Fe1 O3 140.27(5) 5 13_456 ?
O1 Fe1 O3 82.18(5) 5 6_554 ?
O1 Fe1 O3 82.18(5) 5_455 13_456 ?
O1 Fe1 O3 140.27(5) 5_455 13_556 ?
O1 Fe1 O3 140.27(5) 5_455 6_554 ?
O3 Fe1 Fe1 131.03(3) 6_454 1_655 ?
O3 Fe1 Fe1 131.03(3) 6_554 1_455 ?
O3 Fe1 Fe1 48.97(3) 6_454 1_455 ?
O3 Fe1 Fe1 131.03(3) 13_556 1_455 ?
O3 Fe1 Fe1 48.97(3) 6_554 1_655 ?
O3 Fe1 Fe1 48.97(3) 13_556 1_655 ?
O3 Fe1 Fe1 48.97(3) 13_456 1_455 ?
O3 Fe1 Fe1 131.03(3) 13_456 1_655 ?
O3 Fe1 Fe3 44.78(3) 6_454 . ?
O3 Fe1 Fe3 89.55(5) 6_454 10_556 ?
O3 Fe1 Fe3 89.55(5) 13_556 . ?
O3 Fe1 Fe3 89.55(5) 6_554 10_556 ?
O3 Fe1 Fe3 89.55(5) 13_456 . ?
O3 Fe1 Fe3 44.78(3) 13_456 10_556 ?
O3 Fe1 Fe3 44.78(3) 6_554 . ?
O3 Fe1 Fe3 44.78(3) 13_556 10_556 ?
O3 Fe1 O3 128.18(9) 13_456 6_554 ?
O3 Fe1 O3 82.06(6) 13_556 13_456 ?
O3 Fe1 O3 128.18(9) 6_454 13_556 ?
O3 Fe1 O3 75.90(8) 6_454 13_456 ?
O3 Fe1 O3 75.90(8) 13_556 6_554 ?
O3 Fe1 O3 82.06(6) 6_454 6_554 ?
Fe1 Fe3 Fe2 175.268(15) . . ?
Fe3 Fe3 Fe2 90.0 1_455 . ?
Fe3 Fe3 Fe2 90.0 1_655 . ?
Fe3 Fe3 Fe1 90.0 1_655 . ?
Fe3 Fe3 Fe1 90.0 1_455 . ?
Fe3 Fe3 Fe3 180.0 1_655 1_455 ?
O1 Fe3 Fe2 89.54(6) . . ?
O1 Fe3 Fe1 85.72(6) . . ?
O1 Fe3 Fe3 90.0 . 1_455 ?
O1 Fe3 Fe3 90.0 . 1_655 ?
O1 Fe3 O3 102.88(7) . 6_454 ?
O1 Fe3 O3 102.88(7) . 6_554 ?
O1 Fe3 O2 95.54(7) . 6_454 ?
O1 Fe3 O2 174.91(8) . 10_556 ?
O1 Fe3 O2 95.54(7) . 6_554 ?
O3 Fe3 Fe2 132.80(4) 6_454 . ?
O3 Fe3 Fe2 132.80(4) 6_554 . ?
O3 Fe3 Fe1 48.76(4) 6_554 . ?
O3 Fe3 Fe1 48.76(4) 6_454 . ?
O3 Fe3 Fe3 134.48(3) 6_554 1_455 ?
O3 Fe3 Fe3 45.52(3) 6_454 1_455 ?
O3 Fe3 Fe3 134.48(3) 6_454 1_655 ?
O3 Fe3 Fe3 45.52(3) 6_554 1_655 ?
O3 Fe3 O3 88.97(7) 6_554 6_454 ?
O3 Fe3 O2 161.51(8) 6_554 6_454 ?
O3 Fe3 O2 80.68(6) 6_454 10_556 ?
O3 Fe3 O2 88.42(5) 6_454 6_454 ?
O3 Fe3 O2 161.51(8) 6_454 6_554 ?
O3 Fe3 O2 88.42(5) 6_554 6_554 ?
O3 Fe3 O2 80.68(6) 6_554 10_556 ?
O2 Fe3 Fe2 44.73(4) 6_454 . ?
O2 Fe3 Fe2 85.37(5) 10_556 . ?
O2 Fe3 Fe2 44.73(4) 6_554 . ?
O2 Fe3 Fe1 135.76(4) 6_454 . ?
O2 Fe3 Fe1 99.36(5) 10_556 . ?
O2 Fe3 Fe1 135.76(4) 6_554 . ?
O2 Fe3 Fe3 134.14(4) 6_454 1_655 ?
O2 Fe3 Fe3 134.14(4) 6_554 1_455 ?
O2 Fe3 Fe3 45.86(4) 6_454 1_455 ?
O2 Fe3 Fe3 90.0 10_556 1_455 ?
O2 Fe3 Fe3 45.86(4) 6_554 1_655 ?
O2 Fe3 Fe3 90.0 10_556 1_655 ?
O2 Fe3 O2 80.84(6) 6_554 10_556 ?
O2 Fe3 O2 88.27(7) 6_454 6_554 ?
O2 Fe3 O2 80.84(6) 6_454 10_556 ?
Fe1 O1 Fe1 87.18(10) 5_445 5_545 ?
Fe3 O1 Fe1 111.58(3) . 5_445 ?
Fe3 O1 Fe1 111.58(3) . 5_545 ?
Fe3 O1 Fe1 111.58(3) 10_556 5_445 ?
Fe3 O1 Fe1 111.58(3) 10_556 5_545 ?
Fe3 O1 Fe3 118.96(13) 10_556 . ?
Fe2 O3 Fe1 110.48(6) 2 13_456 ?
Fe2 O3 Fe1 110.48(6) 2 13_556 ?
Fe2 O3 Fe3 100.40(7) 2 6_455 ?
Fe2 O3 Fe3 100.40(7) 2 6 ?
Fe1 O3 Fe1 82.06(6) 13_556 13_456 ?
Fe3 O3 Fe1 86.45(3) 6 13_556 ?
Fe3 O3 Fe1 86.45(3) 6_455 13_456 ?
Fe3 O3 Fe1 149.10(10) 6 13_456 ?
Fe3 O3 Fe1 149.10(10) 6_455 13_556 ?
Fe3 O3 Fe3 88.97(7) 6 6_455 ?
Fe2 O2 Fe2 88.27(7) 6 6_455 ?
Fe2 O2 Fe3 92.55(6) 6 10_556 ?
Fe2 O2 Fe3 92.55(6) 6_455 10_556 ?
Fe3 O2 Fe2 168.27(11) 6_455 6 ?
Fe3 O2 Fe2 90.535(13) 6_455 6_455 ?
Fe3 O2 Fe2 168.27(11) 6 6_455 ?
Fe3 O2 Fe2 90.535(13) 6 6 ?
Fe3 O2 Fe3 99.16(6) 6 10_556 ?
Fe3 O2 Fe3 99.16(6) 6_455 10_556 ?
Fe3 O2 Fe3 88.27(7) 6_455 6 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe2 Fe2 2.89060(10) 1_455 ?
Fe2 Fe2 2.89060(10) 1_655 ?
Fe2 Fe3 2.9489(4) 9 ?
Fe2 Fe3 2.9489(4) . ?
Fe2 O3 2.0096(18) 2_554 ?
Fe2 O3 2.0096(18) 10_556 ?
Fe2 O2 2.0756(13) 6_554 ?
Fe2 O2 2.0756(13) 14_446 ?
Fe2 O2 2.0756(13) 6_454 ?
Fe2 O2 2.0756(13) 14_546 ?
Fe1 Fe1 2.89060(10) 1_655 ?
Fe1 Fe1 2.89060(10) 1_455 ?
Fe1 Fe3 2.9224(5) . ?
Fe1 Fe3 2.9224(5) 10_556 ?
Fe1 O1 2.0961(19) 5_455 ?
Fe1 O1 2.0961(19) 5 ?
Fe1 O3 2.2018(14) 13_456 ?
Fe1 O3 2.2018(14) 13_556 ?
Fe1 O3 2.2018(14) 6_554 ?
Fe1 O3 2.2018(14) 6_454 ?
Fe3 Fe3 2.89060(10) 1_655 ?
Fe3 Fe3 2.89060(10) 1_455 ?
Fe3 O1 1.9360(13) . ?
Fe3 O3 2.0626(12) 6_454 ?
Fe3 O3 2.0626(13) 6_554 ?
Fe3 O2 2.2507(19) 10_556 ?
Fe3 O2 2.0755(13) 6_454 ?
Fe3 O2 2.0755(13) 6_554 ?
O1 Fe1 2.0962(19) 5_445 ?
O1 Fe1 2.0962(18) 5_545 ?
O1 Fe3 1.9359(13) 10_556 ?
O3 Fe2 2.0096(18) 2 ?
O3 Fe1 2.2018(14) 13_556 ?
O3 Fe1 2.2018(14) 13_456 ?
O3 Fe3 2.0626(12) 6 ?
O3 Fe3 2.0626(12) 6_455 ?
O2 Fe2 2.0756(13) 6 ?
O2 Fe2 2.0756(13) 6_455 ?
O2 Fe3 2.0755(13) 6 ?
O2 Fe3 2.2507(19) 10_556 ?
O2 Fe3 2.0755(13) 6_455 ?
