At last! The single-crystal X-ray structure of a naturally occurring sample of the ilmenite-type oxide FeCrO~3~
Pérez-Cruz, María Ana; Elizalde-González, María de la Paz; Escudero, Roberto; Bernès, Sylvain; Silva-González, Rutilo; Reyes-Ortega, Yasmi; Acta Crystallographica Section B 71 (2015) 555–561; doi:10.1107/S2052520615015838

data_2107479
_publ_section_title
;
 At last! The single-crystal X-ray structure of a naturally occurring
 sample of the ilmenite-type oxide FeCrO~3~
;
_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       '2\q/\w 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+0.001xFc^2^\l^3^/sin(2\q)]^-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/[\s^2^(Fo^2^)+(0.0301P)^2^+1.1564P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(I)'
_cod_data_source_file            bp5080sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        311.67(6)
_cod_database_code               2107479
_shelx_hkl_checksum              23201
_shelx_res_checksum              37508
_cod_database_fobs_code 2107479