Structure of indium iron oxide
Giaquinta, D.M.; Davis, W.M.; Zur Loye, H.-C.; Acta Crystallographica Section C 50 (1994) 5–7; doi:10.1107/S0108270193007723

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       \w/2\q
_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 = 4F~o~^2^/\s^2^(F~o~^2^)'
_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)
_cod_data_source_file            st1059.cif
_cod_data_source_block           st1059_structure_1_of_1
_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_original_formula_sum        'Fe1 In1 O3'
_cod_database_code               2009424