Orthorhombic InFe~0.33~Ti~0.67~O~3.33~
Michiue, Yuichi; Brown, Francisco; Kimizuka, Noboru; Watanabe, Mamoru; Orita, Masahiro; Ohta, Hiromichi; Acta Crystallographica Section C 55 (1999) 1755–1757; doi:10.1107/S0108270199009038

data_2009162
_publ_section_title
;
 Orthorhombic InFe~0.33~Ti~0.67~O~3.33~
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1755
_journal_page_last               1757
_journal_paper_doi               10.1107/S0108270199009038
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'In Fe0.33 Ti0.67 O3.33 '
_chemical_formula_sum            'Fe0.33 In O3.33 Ti0.67'
_chemical_formula_weight         218.62
_chemical_name_systematic        ' ?'
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.3504(3)
_cell_length_b                   5.8341(7)
_cell_length_c                   12.070(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      27.1
_cell_measurement_theta_min      26.0
_cell_volume                     235.93(10)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control'
_computing_data_collection
'Rigaku/AFC Diffractometer Control (Rigaku, 1998)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1998)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.048
_diffrn_reflns_av_sigmaI/netI    0.042
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1416
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         50.07
_diffrn_reflns_theta_min         3.38
_diffrn_standards_decay_%        -0.08
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    13.795
_exptl_absorpt_correction_T_max  0.567
_exptl_absorpt_correction_T_min  0.183
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'analytical (de Meulenaer & Tompa, 1965)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    6.155
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             395.84
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.17
_refine_diff_density_min         -1.15
_refine_ls_extinction_coef       4.3E-6(2)
_refine_ls_extinction_method
'Zachariasen (1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_all   3.957
_refine_ls_goodness_of_fit_ref   3.957
_refine_ls_hydrogen_treatment    none
_refine_ls_number_constraints    7
_refine_ls_number_parameters     25
_refine_ls_number_reflns         708
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0323
_refine_ls_shift/su_max          0.0430
_refine_ls_shift/su_mean         0.0100
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0569
_refine_ls_wR_factor_ref         0.0569
_reflns_number_gt                492
_reflns_number_total             708
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            oh1115.cif
_cod_data_source_block           1
_cod_original_cell_volume        235.92(7)
_cod_original_sg_symbol_H-M      'C m c m      '
_cod_original_formula_sum        'Fe0.33 In O3.33 Ti0.67 '
_cod_database_code               2009162