#------------------------------------------------------------------------------
#$Date: 2016-03-11 03:52:44 +0200 (Fri, 11 Mar 2016) $
#$Revision: 178106 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/74/2107479.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2107479
loop_
_publ_author_name
'Pérez-Cruz, María Ana'
'Elizalde-González, María de la Paz'
'Escudero, Roberto'
'Bernès, Sylvain'
'Silva-González, Rutilo'
'Reyes-Ortega, Yasmi'
_publ_section_title
;
 At last! The single-crystal X-ray structure of a naturally occurring
 sample of the ilmenite-type oxide FeCrO₃
;
_journal_coeditor_code           BP5080
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              555
_journal_page_last               561
_journal_paper_doi               10.1107/S2052520615015838
_journal_volume                  71
_journal_year                    2015
_chemical_formula_moiety         'Cr Fe O3'
_chemical_formula_sum            'Cr Fe O3'
_chemical_formula_weight         155.85
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   5.0770(4)
_cell_length_b                   5.0770(4)
_cell_length_c                   13.9621(14)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      19.42
_cell_measurement_theta_min      7.46
_cell_volume                     311.67(5)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Bruker, 1997)'
_computing_data_reduction        'XPREP (Bruker, 1997)'
_computing_molecular_graphics
;
SHELXTL (Bruker, 1997) and CaRIne Crystallography (Boudias & Monceau, 1998)
;
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_diffrn_ambient_temperature      298.0(10)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '2θ/ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            2211
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         37.472
_diffrn_reflns_theta_min         4.379
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 97
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    11.873
_exptl_absorpt_correction_T_max  0.489
_exptl_absorpt_correction_T_min  0.303
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'XSCANS (Bruker, 1997)'
_exptl_crystal_colour            metallic_silver
_exptl_crystal_density_diffrn    4.982
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             444
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.647
_refine_diff_density_min         -1.185
_refine_ls_extinction_coef       0.0254(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick, 2015)'
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     17
_refine_ls_number_reflns         373
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0236
_refine_ls_R_factor_gt           0.0202
_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)+(0.0301P)²+1.1564P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0565
_refine_ls_wR_factor_ref         0.0592
_reflns_number_gt                324
_reflns_number_total             373
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            bp5080sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        311.67(6)
_cod_database_code               2107479
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
Cr Cr1 0.0000 0.0000 0.35412(2) 0.00537(13) Uani d 1
Fe Fe2 0.0000 0.0000 0.14523(2) 0.00713(13) Uani d 1
O O1 0.2986(2) -0.0155(2) 0.25302(7) 0.00683(19) Uani d 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
-3 0 0
-1 1 4
0 1 -4
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O1 Cr1 O1 18_445 17 102.31(4)
O1 Cr1 O1 18_445 16_545 102.30(4)
O1 Cr1 O1 17 16_545 102.30(4)
O1 Cr1 O1 18_445 3 83.51(4)
O1 Cr1 O1 17 3 162.57(4)
O1 Cr1 O1 16_545 3 92.31(6)
O1 Cr1 O1 18_445 2 92.31(6)
O1 Cr1 O1 17 2 83.51(4)
O1 Cr1 O1 16_545 2 162.57(4)
O1 Cr1 O1 3 2 79.82(4)
O1 Cr1 O1 18_445 . 162.57(4)
O1 Cr1 O1 17 . 92.31(6)
O1 Cr1 O1 16_545 . 83.51(4)
O1 Cr1 O1 3 . 79.82(4)
O1 Cr1 O1 2 . 79.82(4)
O1 Cr1 Fe2 18_445 . 115.93(3)
O1 Cr1 Fe2 17 . 115.93(3)
O1 Cr1 Fe2 16_545 . 115.93(3)
O1 Cr1 Fe2 3 . 47.80(3)
O1 Cr1 Fe2 2 . 47.80(3)
O1 Cr1 Fe2 . . 47.80(3)
O1 Fe2 O1 15_445 13 101.68(3)
O1 Fe2 O1 15_445 14_455 101.68(3)
O1 Fe2 O1 13 14_455 101.68(3)
O1 Fe2 O1 15_445 2 162.41(3)
O1 Fe2 O1 13 2 89.39(5)
O1 Fe2 O1 14_455 2 89.21(4)
O1 Fe2 O1 15_445 3 89.21(4)
O1 Fe2 O1 13 3 162.41(3)
O1 Fe2 O1 14_455 3 89.39(5)
O1 Fe2 O1 2 3 77.01(4)
O1 Fe2 O1 15_445 . 89.39(5)
O1 Fe2 O1 13 . 89.21(4)
O1 Fe2 O1 14_455 . 162.41(3)
O1 Fe2 O1 2 . 77.01(4)
O1 Fe2 O1 3 . 77.01(4)
O1 Fe2 Cr1 15_445 . 116.45(3)
O1 Fe2 Cr1 13 . 116.45(3)
O1 Fe2 Cr1 14_455 . 116.45(3)
O1 Fe2 Cr1 2 . 45.96(3)
O1 Fe2 Cr1 3 . 45.96(3)
O1 Fe2 Cr1 . . 45.96(3)
Cr1 O1 Fe2 16_545 13 119.94(5)
Cr1 O1 Cr1 16_545 . 96.49(4)
Fe2 O1 Cr1 13 . 129.23(5)
Cr1 O1 Fe2 16_545 . 134.33(5)
Fe2 O1 Fe2 13 . 90.79(4)
Cr1 O1 Fe2 . . 86.24(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Cr1 O1 18_445 1.9003(10)
Cr1 O1 17 1.9003(10)
Cr1 O1 16_545 1.9003(10)
Cr1 O1 3 2.1013(10)
Cr1 O1 2 2.1013(10)
Cr1 O1 . 2.1013(10)
Cr1 Fe2 . 2.9166(6)
Fe2 O1 15_445 2.0348(10)
Fe2 O1 13 2.0348(10)
Fe2 O1 14_455 2.0348(10)
Fe2 O1 2 2.1653(10)
Fe2 O1 3 2.1653(10)
Fe2 O1 . 2.1653(10)
O1 Cr1 16_545 1.9003(10)
O1 Fe2 13 2.0348(10)

_cod_database_fobs_code 2107479
