data_2009424
_publ_section_title
;
 Structure of indium iron oxide
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              5
_journal_page_last               7
_journal_paper_doi               10.1107/S0108270193007723
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'In1 Fe1 O3'
_chemical_formula_sum            'Fe In O3'
_chemical_formula_weight         218.67
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_atom_type_scat_source
;International Tables for X-ray Crystallography (1974, Vol. IV, Tables 2.2A,
2.3.1)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   3.3270(2)
_cell_length_b                   3.3270(2)
_cell_length_c                   12.17500(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      12
_cell_measurement_theta_min      9
_cell_volume                     116.709(10)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            1027
_diffrn_reflns_theta_max         29.8
_diffrn_standards_decay_%        'no decay'
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    15.66
_exptl_absorpt_correction_T_max  1.10
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_type   'empirical (DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    6.219
_exptl_crystal_description       'hexagonal plate'
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.54
_refine_diff_density_min         -0.74
_refine_ls_extinction_coef       0.2545(2)E-4
_refine_ls_extinction_method     'secondary- TEXSAN'
_refine_ls_goodness_of_fit_obs   1.28
_refine_ls_number_parameters     11
_refine_ls_number_reflns         85
_refine_ls_R_factor_obs          0.014
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fₒ²/σ²(Fₒ²)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.015
_reflns_number_observed          85
_reflns_number_total             113
_reflns_observed_criterion       I>3.00\s(I)
_[local]_cod_data_source_file    st1059.cif
_[local]_cod_data_source_block   st1059_structure_1_of_1
_[local]_cod_chemical_formula_sum_orig 'Fe1 In1 O3'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4F~o~^2^/\s^2^(F~o~^2^)' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
4F~o~^2^/\s^2^(F~o~^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        116.76(2)
_cod_database_code               2009424
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
In .0 .0 .0 .48(2)
Fe 0.666666666666667 0.333333333333333 0.25 .32(3)
O(1) 0.666666666666667 0.333333333333333 .0850(3) .55(8)
O(2) .0 .0 0.25 .70(10)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O(1) In O(1) 99.30(10) yes
O(1) In O(1) 80.70(10) yes
O(1) In O(1) 180 yes
O(1) Fe O(2) 90 yes
O(2) Fe O(2) 120 yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
In In 3.3270(2) yes
In O(1) 2.182(2) yes
Fe O(1) 2.008(4) yes
Fe O(2) 1.92080(10) yes
In Fe 3.59920(10) yes
Fe Fe 3.3270(2) yes
