Incommensurate structure of InAl~1{-~<i>x</i>}Ti~<i>x~</i>O~3+<i>x~/2</i> [<i>x</i> = 0.701(1)]: comparison between modulated and composite models
Bereciartua, P. J.; Zuñiga, F. J.; Breczewski, T.; Acta Crystallographica Section B 64 (2008) 405–416; doi:10.1107/S0108768108012317

data_2104171
_publ_section_title
;
 Incommensurate structure of
 InAl~1{-~<i>x</i>}Ti~<i>x~</i>O~3+<i>x~/2</i> [<i>x</i> = 0.701(1)]:
 comparison between modulated and composite models
;
_journal_coeditor_code           CK5031
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              405
_journal_page_last               416
_journal_paper_doi               10.1107/S0108768108012317
_journal_volume                  64
_journal_year                    2008
_chemical_formula_moiety         'Al0.253 In1.046 O3.35 Ti0.701'
_chemical_formula_sum            'Al0.253 In1.046 O3.35 Ti0.701'
_chemical_formula_weight         214.08
_chemical_name_systematic        ' ?'
_space_group_ssg_name            C2/m(0\b0)s0
_symmetry_cell_setting           monoclinic
_cell_angle_alpha                90
_cell_angle_beta                 107.96(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.857(4)
_cell_length_b                   3.361(3)
_cell_length_c                   6.355(5)
_cell_measurement_temperature    293
_cell_modulation_dimension       1
_cell_subsystems_number          2
_cell_volume                     119.00(17)
_computing_cell_refinement
'CrysAlis RED software (Oxford Diffraction, 2005)'
_computing_data_collection
'CrysAlis CCD software (Oxford Diffraction, 2005)'
_computing_data_reduction
'CrysAlis RED software (Oxford Diffraction, 2005)'
_computing_publication_material  '(Jana2000; Petricek and Dusek, 2000)'
_computing_structure_refinement  '(Jana2000; Petricek and Dusek, 2000)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.95
_diffrn_measurement_device_type  'Oxford Diffraction CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_sigmaI/netI    0.0260
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_index_m_1_max 3
_diffrn_reflns_limit_index_m_1_min -3
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8896
_diffrn_reflns_theta_full        26.56
_diffrn_reflns_theta_max         36.65
_diffrn_reflns_theta_min         3.67
_exptl_absorpt_coefficient_mu    12.368
_exptl_absorpt_correction_T_max  0.83
_exptl_absorpt_correction_T_min  0.31
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   gaussian
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    5.9725
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             194
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.47
_refine_diff_density_min         -2.36
_refine_ls_extinction_coef       0.00100(6)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_ref   1.53
_refine_ls_number_constraints    1
_refine_ls_number_parameters     57
_refine_ls_number_reflns         1733
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0322
_refine_ls_shift/su_max          0.0004
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0004F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0470
_refine_ls_wR_factor_ref         0.0603
_reflns_number_gt                994
_reflns_number_total             1733
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ck5031.cif
_cod_data_source_block           II
_cod_database_code               2104171
_cod_database_fobs_code          2104171