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#\#CIF_1.0 ################################################################################ # # # This CIF is a part of the B-IncStrDB # # (Bilbao Incommensurate Structures Database) # # http://www.cryst.ehu.eus/bincstrdb/ # # # # Please note that the structure of the CIF file may differ from the one # # deposited, as it may have been modified to comply with the standard. The # # file has been validated against official dictionaries as well as local # # dictionaries including non-standard data names used by SHELXL (Sheldrick, # # G. M. (2008). Acta Cryst. A 64, 112-122) and JANA (Petricek, V., Dusek, M. # # and Palatinus, L. (2014), Z. Kristallogr. 229, 345-352). # # # # For comments and/or criticisms, please e-mail to administrador-bcs@ehu.es # # # ################################################################################ ############################################################################## # # # This CIF contains the data in a paper accepted for publication in Acta # # Crystallographica Section B. It has been peer reviewed under the auspices # # of the IUCr Commission on Journals. # # # # Full details of the Crystallographic Information File format # # are given in the paper "The Crystallographic Information File (CIF): # # a New Standard Archive File for Crystallography" by S. R. Hall, F. H. # # Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685]. # # # # The current version of the core CIF dictionary may be obtained from # # ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.4. # # # # Software is freely available for graphical display of the structure(s) in # # this CIF. For information consult the CIF home page http://www.iucr.org/ # # cif/home.html # # # # This file may be used for bona fide research purposes within the # # scientific community so long as proper attribution is given to the journal # # article from which it was obtained. # # # ############################################################################## data_global _audit_creation_method 'from Jana2000 Version : 22/12/2005 with enCIFer (ver. 1.2)' _journal_date_recd_electronic 2007-11-22 _journal_date_accepted 2008-04-28 _journal_name_full 'Acta Crystallographica, Section B' _journal_year 2008 _journal_volume 64 _journal_issue 4 _journal_page_first 405 _journal_page_last 416 _journal_paper_doi https://doi.org/10.1107/S0108768108012317 _journal_paper_category FA _journal_coeditor_code CK5031 _publ_contact_author_name 'Bereciartua, Pablo J.' _publ_contact_author_address ;Dept. Condensed Matter Physics University of the Basque Country Aptdo. 644, Bilbao Spain ; _publ_contact_author_email pjbereciartu001@ehu.es _publ_contact_author_fax 34946013500 _publ_contact_author_phone 34946015437 _publ_section_title ;Incommensurate structure of InAl~1-x~Ti~x~O~3+x/2~ [x=0.701(1)]: comparison between a modulated and a composite model ; loop_ _publ_author_name _publ_author_address 'Bereciartua, Pablo J.' ;Dept. Condensed Matter Physics University of the Basque Country Aptdo. 644, Bilbao Spain ; 'Zuniga, F. Javier' ; Dept. Condensed Matter Physics University of the Basque Country Aptdo. 644, Bilbao Spain ; 'Breczewski, Tomasz' ;Dept. Applied Physics II University of the Basque Country Aptdo. 644, Bilbao Spain ; data_mod _chemical_name_common ? _chemical_formula_moiety 'Al0.256 In1.044 O3.35 Ti0.700' _chemical_formula_sum 'Al0.256 In1.044 O3.35 Ti0.700' _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_weight 213.89 _chemical_melting_point ? _space_group_crystal_system monoclinic _space_group_ssg_name 'C2/m(0\b0)s0' loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x1,x2,-x3,1/2+x4 3 -x1,-x2,-x3,-x4 4 x1,-x2,x3,1/2-x4 5 1/2+x1,1/2+x2,x3,x4 6 1/2-x1,1/2+x2,-x3,1/2+x4 7 1/2-x1,1/2-x2,-x3,-x4 8 1/2+x1,1/2-x2,x3,1/2-x4 _cell_length_a 5.857(4) _cell_length_b 3.361(3) _cell_length_c 6.355(5) _cell_angle_alpha 90 _cell_angle_beta 107.96(5) _cell_angle_gamma 90 _cell_volume 119.00(17) _cell_formula_units_Z 2 _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _cell_measurement_temperature 293 _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.00000 0.3503(5) 0.00000 _exptl_crystal_type_of_structure mod _exptl_crystal_description plate _exptl_crystal_colour colourless _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.06 _exptl_crystal_size_min 0.02 _exptl_crystal_density_diffrn 5.9676 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 193 _exptl_absorpt_coefficient_mu 12.349 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details gaussian _exptl_absorpt_correction_T_min 0.31 _exptl_absorpt_correction_T_max 0.83 _exptl_special_details ? _diffrn_ambient_temperature 293 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_source 'fine-focus sealed X-ray tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Oxford Diffraction CCD' _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 8896 _diffrn_reflns_av_R_equivalents 0.0451 _diffrn_reflns_av_unetI/netI 0.0260 _diffrn_reflns_theta_min 3.67 _diffrn_reflns_theta_max 36.65 _diffrn_reflns_theta_full 26.56 _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full 0.95 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min -5 _diffrn_reflns_limit_k_max 5 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_reduction_process ? _diffrn_reflns_limit_index_m_1_max 3 _diffrn_reflns_limit_index_m_1_min -3 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _reflns_number_total 1733 _reflns_number_gt 994 _reflns_threshold_expression 'I>3\s(I)' _refine_ls_structure_factor_coef F _refine_ls_R_factor_all 0.0539 _refine_ls_R_factor_gt 0.0315 _refine_ls_wR_factor_gt 0.0462 _refine_ls_wR_factor_ref 0.0587 _refine_ls_goodness_of_fit_ref 1.49 _refine_ls_restrained_S_all ? _refine_ls_number_reflns 1733 _refine_ls_number_parameters 57 _refine_ls_number_restraints 6 _refine_ls_number_constraints 1 _refine_ls_hydrogen_treatment ? _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'w=1/(\s^2^(F)+0.0004F^2^)' _refine_ls_shift/su_max 0.0008 _refine_ls_shift/su_mean 0.0002 _refine_diff_density_max 2.47 _refine_diff_density_min -2.37 _refine_ls_extinction_method 'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)' _refine_ls_extinction_coef 0.00103(6) loop_ _reflns_class_code _reflns_class_description _reflns_class_R_factor_gt _reflns_class_wR_factor_all Main 'Main reflections' 0.0257 0.0324 Sat1 '1st-order satellites' 0.0321 0.0461 Sat2 '2nd-order satellites' 0.0623 0.0939 Sat3 '3rd-order satellites' 0.2172 0.3532 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source In -0.728 1.310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' Al 0.064 0.051 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' Ti 0.278 0.446 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' O 0.011 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' _computing_data_collection 'CrysAlis CCD software (Oxford Diffraction, 2005)' _computing_cell_refinement 'CrysAlis RED software (Oxford Diffraction, 2005)' _computing_data_reduction 'CrysAlis RED software (Oxford Diffraction, 2005)' _computing_structure_solution ? _computing_structure_refinement '(Jana2000; Petricek and Dusek, 2000)' _computing_molecular_graphics ? _computing_publication_material '(Jana2000; Petricek and Dusek, 2000)' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group In In1 0 0 0 0.00571(11) Uani d . 1 . . Al Al 0.5 0 0.5 0.0100(3) Uani d . 0.256(8) . . Ti Ti 0.5 0 0.5 0.0100(3) Uani d . 0.700(6) . . In In2 0.5 0 0.5 0.0100(3) Uani d . 0.044(10) . . O O1 0.3888(4) 0 0.1709(4) 0.0053(6) Uani d . 1 . . O O2 0.1597(4) 0 0.4983(4) 0.0181(7) Uani d . 0.6751 . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 _atom_site_aniso_type_symbol In1 0.00514(15) 0.00373(16) 0.0086(2) 0 0.00267(11) 0 In Al 0.0110(4) 0.0137(4) 0.0045(4) 0 0.0012(3) 0 Al Ti 0.0110(4) 0.0137(4) 0.0045(4) 0 0.0012(3) 0 Ti In2 0.0110(4) 0.0137(4) 0.0045(4) 0 0.0012(3) 0 In O1 0.0061(8) 0.0055(10) 0.0039(9) 0 0.0011(7) 0 O O2 0.0232(13) 0.0181(10) 0.0092(11) 0 -0.0007(9) 0 O loop_ _atom_site_Fourier_wave_vector_seq_id _atom_site_Fourier_wave_vector_x _atom_site_Fourier_wave_vector_y _atom_site_Fourier_wave_vector_z 1 0.00000 0.3503 0.00000 2 0.00000 0.7006 0.00000 3 0.00000 1.0509 0.00000 loop_ _atom_site_displace_Fourier_id _atom_site_displace_Fourier_atom_site_label _atom_site_displace_Fourier_axis _atom_site_displace_Fourier_wave_vector_seq_id In1x1 In1 x 1 In1y1 In1 y 1 In1z1 In1 z 1 In1x2 In1 x 2 In1y2 In1 y 2 In1z2 In1 z 2 In1x3 In1 x 3 In1y3 In1 y 3 In1z3 In1 z 3 Alx1 Al x 1 Aly1 Al y 1 Alz1 Al z 1 Alx2 Al x 2 Aly2 Al y 2 Alz2 Al z 2 Alx3 Al x 3 Aly3 Al y 3 Alz3 Al z 3 Tix1 Ti x 1 Tiy1 Ti y 1 Tiz1 Ti z 1 Tix2 Ti x 2 Tiy2 Ti y 2 Tiz2 Ti z 2 Tix3 Ti x 3 Tiy3 Ti y 3 Tiz3 Ti z 3 In2x1 In2 x 1 In2y1 In2 y 1 In2z1 In2 z 1 In2x2 In2 x 2 In2y2 In2 y 2 In2z2 In2 z 2 In2x3 In2 x 3 In2y3 In2 y 3 In2z3 In2 z 3 O2x1 O1 x 1 O2y1 O1 y 1 O2z1 O1 z 1 O2x2 O2 x 1 O2y2 O2 y 1 O2z2 O2 z 1 O2x3 O2 x 2 O2y3 O2 y 2 O2z3 O2 z 2 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin In1x1 0 0.02003(6) In1y1 0 0 In1z1 0 0.00511(5) In1x2 0 0 In1y2 0 -0.00228(7) In1z2 0 0 In1x3 0 -0.00016(5) In1y3 0 0 In1z3 0 -0.00004(5) Alx1 0 0.0545(2) Aly1 0 0 Alz1 0 0.00745(13) Alx2 0 0 Aly2 0 -0.0261(2) Alz2 0 0 Alx3 0 -0.00242(18) Aly3 0 0 Alz3 0 0.00158(16) Tix1 0 0.0545(2) Tiy1 0 0 Tiz1 0 0.00745(13) Tix2 0 0 Tiy2 0 -0.0261(2) Tiz2 0 0 Tix3 0 -0.00242(18) Tiy3 0 0 Tiz3 0 0.00158(16) In2x1 0 0.0545(2) In2y1 0 0 In2z1 0 0.00745(13) In2x2 0 0 In2y2 0 -0.0261(2) In2z2 0 0 In2x3 0 -0.00242(18) In2y3 0 0 In2z3 0 0.00158(16) O2x1 0 0.0285(4) O2y1 -0.0003(5) 0 O2z1 0 0.0011(3) O2x2 0 0.0352(5) O2y2 -0.0003(7) 0 O2z2 0 0.0008(4) O2x3 -0.0001(5) 0 O2y3 0 0.0006(6) O2z3 -0.0036(4) 0 loop_ _atom_site_occ_Fourier_id _atom_site_occ_Fourier_atom_site_label _atom_site_occ_Fourier_wave_vector_seq_id Alo1 Al 1 Alo2 Al 2 Tio1 Ti 1 Tio2 Ti 2 In2o1 In2 1 In2o2 In2 2 loop_ _atom_site_occ_Fourier_param_id _atom_site_occ_Fourier_param_cos _atom_site_occ_Fourier_param_sin Alo1 0 0 Alo2 0.256(8) 0 Tio1 0 0 Tio2 -0.242(9) 0 In2o1 0 0 In2o2 -0.014(3) 0 loop_ _atom_site_U_Fourier_id _atom_site_U_Fourier_atom_site_label _atom_site_U_Fourier_tens_elem _atom_site_U_Fourier_wave_vector_seq_id In1U111 In1 U11 1 In1U221 In1 U22 1 In1U331 In1 U33 1 In1U121 In1 U12 1 In1U131 In1 U13 1 In1U231 In1 U23 1 In1U112 In1 U11 2 In1U222 In1 U22 2 In1U332 In1 U33 2 In1U122 In1 U12 2 In1U132 In1 U13 2 In1U232 In1 U23 2 AlU111 Al U11 1 AlU221 Al U22 1 AlU331 Al U33 1 AlU121 Al U12 1 AlU131 Al U13 1 AlU231 Al U23 1 AlU112 Al U11 2 AlU222 Al U22 2 AlU332 Al U33 2 AlU122 Al U12 2 AlU132 Al U13 2 AlU232 Al U23 2 TiU111 Ti U11 1 TiU221 Ti U22 1 TiU331 Ti U33 1 TiU121 Ti U12 1 TiU131 Ti U13 1 TiU231 Ti U23 1 TiU112 Ti U11 2 TiU222 Ti U22 2 TiU332 Ti U33 2 TiU122 Ti U12 2 TiU132 Ti U13 2 TiU232 Ti U23 2 In2U111 In2 U11 1 In2U221 In2 U22 1 In2U331 In2 U33 1 In2U121 In2 U12 1 In2U131 In2 U13 1 In2U231 In2 U23 1 In2U112 In2 U11 2 In2U222 In2 U22 2 In2U332 In2 U33 2 In2U122 In2 U12 2 In2U132 In2 U13 2 In2U232 In2 U23 2 loop_ _atom_site_U_Fourier_param_id _atom_site_U_Fourier_param_cos _atom_site_U_Fourier_param_sin In1U111 0 0 In1U221 0 0 In1U331 0 0 In1U121 0.00003(7) 0 In1U131 0 0 In1U231 -0.00163(8) 0 In1U112 0.00082(11) 0 In1U222 -0.00006(10) 0 In1U332 0.00084(14) 0 In1U122 0 0 In1U132 0.00040(10) 0 In1U232 0 0 AlU111 0 0 AlU221 0 0 AlU331 0 0 AlU121 -0.0028(3) 0 AlU131 0 0 AlU231 -0.0006(3) 0 AlU112 0.0033(5) 0 AlU222 -0.0090(4) 0 AlU332 0.0004(4) 0 AlU122 0 0 AlU132 0.0017(3) 0 AlU232 0 0 TiU111 0 0 TiU221 0 0 TiU331 0 0 TiU121 -0.0028(3) 0 TiU131 0 0 TiU231 -0.0006(3) 0 TiU112 0.0033(5) 0 TiU222 -0.0090(4) 0 TiU332 0.0004(4) 0 TiU122 0 0 TiU132 0.0017(3) 0 TiU232 0 0 In2U111 0 0 In2U221 0 0 In2U331 0 0 In2U121 -0.0028(3) 0 In2U131 0 0 In2U231 -0.0006(3) 0 In2U112 0.0033(5) 0 In2U222 -0.0090(4) 0 In2U332 0.0004(4) 0 In2U122 0 0 In2U132 0.0017(3) 0 In2U232 0 0 loop_ _atom_site_displace_special_func_atom_site_label _atom_site_displace_special_func_sawtooth_ax _atom_site_displace_special_func_sawtooth_ay _atom_site_displace_special_func_sawtooth_az _atom_site_displace_special_func_sawtooth_c _atom_site_displace_special_func_sawtooth_w O2 0 -0.1545 0 0.75 0.6751 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag _geom_bond_distance_max _geom_bond_distance_min _geom_bond_distance_av In1 O1 . . yes 2.239(3) 2.162(3) 2.200(3) In1 O1 . 5_445 yes 2.273(3) 2.145(2) 2.208(2) In1 O1 . 5_455 yes 2.273(3) 2.145(2) 2.207(2) In1 O1 . 3_555 yes 2.239(3) 2.162(3) 2.200(3) In1 O1 . 7_545 yes 2.273(3) 2.145(2) 2.207(2) In1 O1 . 7_555 yes 2.273(3) 2.145(2) 2.208(2) Al O1 . . yes 2.028(3) 1.959(3) 1.993(3) Al O1 . 3_656 yes 2.028(3) 1.959(3) 1.993(3) Al O2 . . yes 1.936(11) 1.811(8) 1.894(12) Al O2 . 5_545 yes 2.416(6) 1.819(7) 1.975(7) Al O2 . 5_555 yes 2.416(6) 1.819(7) 1.975(7) Al O2 . 3_656 yes 1.936(11) 1.811(8) 1.894(12) Al O2 . 7_546 yes 2.416(6) 1.819(7) 1.975(7) Al O2 . 7_556 yes 2.416(6) 1.819(7) 1.975(7) Ti O1 . . yes 2.028(3) 1.959(3) 1.993(3) Ti O1 . 3_656 yes 2.028(3) 1.959(3) 1.993(3) Ti O2 . . yes 1.936(11) 1.811(8) 1.894(12) Ti O2 . 5_545 yes 2.416(6) 1.819(7) 1.975(7) Ti O2 . 5_555 yes 2.416(6) 1.819(7) 1.975(7) Ti O2 . 3_656 yes 1.936(11) 1.811(8) 1.894(12) Ti O2 . 7_546 yes 2.416(6) 1.819(7) 1.975(7) Ti O2 . 7_556 yes 2.416(6) 1.819(7) 1.975(7) In2 O1 . . yes 2.028(3) 1.959(3) 1.993(3) In2 O1 . 3_656 yes 2.028(3) 1.959(3) 1.993(3) In2 O2 . . yes 1.936(11) 1.811(8) 1.894(12) In2 O2 . 5_545 yes 2.416(6) 1.819(7) 1.975(7) In2 O2 . 5_555 yes 2.416(6) 1.819(7) 1.975(7) In2 O2 . 3_656 yes 1.936(11) 1.811(8) 1.894(12) In2 O2 . 7_546 yes 2.416(6) 1.819(7) 1.975(7) In2 O2 . 7_556 yes 2.416(6) 1.819(7) 1.975(7) O1 O1 . 3_655 yes 2.857(4) 2.857(5) 2.857(5) O1 O1 . 7_545 yes 2.897(3) 2.772(3) 2.833(3) O1 O1 . 7_555 yes 2.897(3) 2.772(3) 2.832(3) O1 O2 . . yes 2.89(2) 2.690(11) 2.775(13) O1 O2 . 5_545 yes 3.204(6) 2.649(6) 2.794(8) O1 O2 . 5_555 yes 3.204(6) 2.649(6) 2.795(8) O1 O2 . 3_656 yes 2.875(17) 2.644(7) 2.796(9) O1 O2 . 7_546 yes 3.146(7) 2.654(9) 2.803(10) O1 O2 . 7_556 yes 3.146(7) 2.654(9) 2.803(10) O2 O2 . 1_545 yes 4.357(6) 2.816(6) 2.933(6) O2 O2 . 1_565 yes 4.357(6) 2.816(6) 2.935(6) O2 O2 . 5_445 yes 3.641(11) 2.877(11) 3.257(16) O2 O2 . 5_455 yes 3.641(11) 2.877(11) 3.250(16) O2 O2 . 5_545 yes 3.641(11) 2.877(11) 3.251(16) O2 O2 . 5_555 yes 3.641(11) 2.877(11) 3.258(16) O2 O2 . 3_556 yes 2.357(14) 2.342(11) 2.351(13) O2 O2 . 7_546 yes 2.467(8) 2.373(10) 2.432(9) O2 O2 . 7_556 yes 2.467(8) 2.373(10) 2.433(9) data_comp _chemical_name_common ? _chemical_formula_moiety 'Al0.253 In1.046 O3.35 Ti0.701' _chemical_formula_sum 'Al0.253 In1.046 O3.35 Ti0.701' _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_weight 214.08 _chemical_melting_point ? _space_group_crystal_system monoclinic _space_group_ssg_name 'C2/m(0\b0)s0' loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x1,x2,-x3,1/2+x4 3 -x1,-x2,-x3,-x4 4 x1,-x2,x3,1/2-x4 5 1/2+x1,1/2+x2,x3,x4 6 1/2-x1,1/2+x2,-x3,1/2+x4 7 1/2-x1,1/2-x2,-x3,-x4 8 1/2+x1,1/2-x2,x3,1/2-x4 _cell_length_a 5.857(4) _cell_length_b 3.361(3) _cell_length_c 6.355(5) _cell_angle_alpha 90 _cell_angle_beta 107.96(5) _cell_angle_gamma 90 _cell_volume 119.00(17) _cell_formula_units_Z 2 _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _cell_measurement_temperature 293 _cell_modulation_dimension 1 _cell_subsystems_number 2 loop_ _cell_subsystem_code _cell_subsystem_description _cell_subsystem_matrix_W_1_1 _cell_subsystem_matrix_W_1_2 _cell_subsystem_matrix_W_1_3 _cell_subsystem_matrix_W_1_4 _cell_subsystem_matrix_W_2_1 _cell_subsystem_matrix_W_2_2 _cell_subsystem_matrix_W_2_3 _cell_subsystem_matrix_W_2_4 _cell_subsystem_matrix_W_3_1 _cell_subsystem_matrix_W_3_2 _cell_subsystem_matrix_W_3_3 _cell_subsystem_matrix_W_3_4 _cell_subsystem_matrix_W_4_1 _cell_subsystem_matrix_W_4_2 _cell_subsystem_matrix_W_4_3 _cell_subsystem_matrix_W_4_4 1 '1-st subsystem' 1 0 0 0 0 1 0 0 0 0 1 0 0 0 0 1 2 '2-nd subsystem' 1 0 0 0 0 1 0 1 0 0 1 0 0 1 0 0 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.00000 0.3503(5) 0.00000 _exptl_crystal_type_of_structure comp _exptl_crystal_description plate _exptl_crystal_colour colourless _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.06 _exptl_crystal_size_min 0.02 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 5.9725 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 194 _exptl_absorpt_coefficient_mu 12.368 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details gaussian _exptl_absorpt_correction_T_min 0.31 _exptl_absorpt_correction_T_max 0.83 _exptl_special_details ? _diffrn_ambient_temperature 293 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_source 'fine-focus sealed X-ray tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Oxford Diffraction CCD' _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 8896 _diffrn_reflns_av_R_equivalents 0.0451 _diffrn_reflns_av_unetI/netI 0.0260 _diffrn_reflns_theta_min 3.67 _diffrn_reflns_theta_max 36.65 _diffrn_reflns_theta_full 26.56 _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full 0.95 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min -5 _diffrn_reflns_limit_k_max 5 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_reduction_process ? _diffrn_reflns_limit_index_m_1_max 3 _diffrn_reflns_limit_index_m_1_min -3 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _reflns_number_total 1733 _reflns_number_gt 994 _reflns_threshold_expression 'I>3\s(I)' _refine_ls_structure_factor_coef F _refine_ls_R_factor_all 0.0564 _refine_ls_R_factor_gt 0.0322 _refine_ls_wR_factor_gt 0.0470 _refine_ls_wR_factor_ref 0.0603 _refine_ls_goodness_of_fit_ref 1.53 _refine_ls_restrained_S_all ? _refine_ls_number_reflns 1733 _refine_ls_number_parameters 57 _refine_ls_number_restraints 6 _refine_ls_number_constraints 1 _refine_ls_hydrogen_treatment ? _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'w=1/(\s^2^(F)+0.0004F^2^)' _refine_ls_shift/su_max 0.0004 _refine_ls_shift/su_mean 0.0001 _refine_diff_density_max 2.47 _refine_diff_density_min -2.36 _refine_ls_extinction_method 'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)' _refine_ls_extinction_coef 0.00100(6) loop_ _reflns_class_code _reflns_class_description _reflns_class_R_factor_gt _reflns_class_wR_factor_all Sub1 'Subsystem 1' 0.022 0.028 Sub2 'Subsystem 2' 0.033 0.056 Cmn 'Common reflections' 0.039 0.049 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source In -0.728 1.310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' Al 0.064 0.051 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' Ti 0.278 0.446 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' O 0.011 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' _computing_data_collection 'CrysAlis CCD software (Oxford Diffraction, 2005)' _computing_cell_refinement 'CrysAlis RED software (Oxford Diffraction, 2005)' _computing_data_reduction 'CrysAlis RED software (Oxford Diffraction, 2005)' _computing_structure_solution ? _computing_structure_refinement '(Jana2000; Petricek and Dusek, 2000)' _computing_molecular_graphics ? _computing_publication_material '(Jana2000; Petricek and Dusek, 2000)' loop_ _atom_site_type_symbol _atom_site_label _atom_site_subsystem_code _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group In In1 1 0 0 0 0.00571(11) Uani d . 1 . . Al Al 1 0.5 0 0.5 0.0100(3) Uani d . 0.255(8) . . Ti Ti 1 0.5 0 0.5 0.0100(3) Uani d . 0.701(6) . . In In2 1 0.5 0 0.5 0.0100(3) Uani d . 0.044(10) . . O O1 1 0.3888(4) 0 0.1709(4) 0.0052(6) Uani d . 1 . . O O2 2 0.6597(4) 0.25 0.4983(4) 0.0181(8) Uani d . 0.5 . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 _atom_site_aniso_type_symbol In1 0.00514(15) 0.00373(16) 0.0086(2) 0 0.00267(11) 0 In Al 0.0110(4) 0.0137(4) 0.0045(4) 0 0.0012(3) 0 Al Ti 0.0110(4) 0.0137(4) 0.0045(4) 0 0.0012(3) 0 Ti In2 0.0110(4) 0.0137(4) 0.0045(4) 0 0.0012(3) 0 In O1 0.0061(8) 0.0055(10) 0.0039(9) 0 0.0011(7) 0 O O2 0.0232(13) 0.0180(10) 0.0092(11) 0 -0.0007(9) 0 O loop_ _atom_site_Fourier_wave_vector_seq_id _atom_site_Fourier_wave_vector_x _atom_site_Fourier_wave_vector_y _atom_site_Fourier_wave_vector_z 1 0.00000 0.3503 0.00000 2 0.00000 0.7006 0.00000 3 0.00000 1.0509 0.00000 loop_ _atom_site_displace_Fourier_id _atom_site_displace_Fourier_atom_site_label _atom_site_displace_Fourier_axis _atom_site_displace_Fourier_wave_vector_seq_id In1x1 In1 x 1 In1y1 In1 y 1 In1z1 In1 z 1 In1x2 In1 x 2 In1y2 In1 y 2 In1z2 In1 z 2 In1x3 In1 x 3 In1y3 In1 y 3 In1z3 In1 z 3 Alx1 Al x 1 Aly1 Al y 1 Alz1 Al z 1 Alx2 Al x 2 Aly2 Al y 2 Alz2 Al z 2 Alx3 Al x 3 Aly3 Al y 3 Alz3 Al z 3 Tix1 Ti x 1 Tiy1 Ti y 1 Tiz1 Ti z 1 Tix2 Ti x 2 Tiy2 Ti y 2 Tiz2 Ti z 2 Tix3 Ti x 3 Tiy3 Ti y 3 Tiz3 Ti z 3 In2x1 In2 x 1 In2y1 In2 y 1 In2z1 In2 z 1 In2x2 In2 x 2 In2y2 In2 y 2 In2z2 In2 z 2 In2x3 In2 x 3 In2y3 In2 y 3 In2z3 In2 z 3 O1x1 O1 x 1 O1y1 O1 y 1 O1z1 O1 z 1 O2x1 O2 x 1 O2y1 O2 y 1 O2z1 O2 z 1 O2x2 O2 x 2 O2y2 O2 y 2 O2z2 O2 z 2 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin In1x1 0 0.02003(6) In1y1 0 0 In1z1 0 0.00511(5) In1x2 0 0 In1y2 0 -0.00228(7) In1z2 0 0 In1x3 0 -0.00017(5) In1y3 0 0 In1z3 0 -0.00004(5) Alx1 0 0.0545(2) Aly1 0 0 Alz1 0 0.00745(13) Alx2 0 0 Aly2 0 -0.0261(2) Alz2 0 0 Alx3 0 -0.00243(18) Aly3 0 0 Alz3 0 0.00158(16) Tix1 0 0.0545(2) Tiy1 0 0 Tiz1 0 0.00745(13) Tix2 0 0 Tiy2 0 -0.0261(2) Tiz2 0 0 Tix3 0 -0.00243(18) Tiy3 0 0 Tiz3 0 0.00158(16) In2x1 0 0.0545(2) In2y1 0 0 In2z1 0 0.00745(13) In2x2 0 0 In2y2 0 -0.0261(2) In2z2 0 0 In2x3 0 -0.00243(18) In2y3 0 0 In2z3 0 0.00158(16) O1x1 0 0.0285(4) O1y1 -0.0003(5) 0 O1z1 0 0.0011(3) O2x1 0.0353(5) 0 O2y1 0 0.0010(9) O2z1 0.0010(4) 0 O2x2 0.0014(5) 0 O2y2 0 0.0007(8) O2z2 -0.0035(4) 0 loop_ _atom_site_occ_Fourier_id _atom_site_occ_Fourier_atom_site_label _atom_site_occ_Fourier_wave_vector_seq_id Alo1 Al 1 Alo2 Al 2 Tio1 Ti 1 Tio2 Ti 2 In2o1 In2 1 In2o2 In2 2 loop_ _atom_site_occ_Fourier_param_id _atom_site_occ_Fourier_param_cos _atom_site_occ_Fourier_param_sin Alo1 0 0 Alo2 0.255(8) 0 Tio1 0 0 Tio2 -0.241(9) 0 In2o1 0 0 In2o2 -0.014(3) 0 loop_ _atom_site_U_Fourier_id _atom_site_U_Fourier_atom_site_label _atom_site_U_Fourier_tens_elem _atom_site_U_Fourier_wave_vector_seq_id In1U111 In1 U11 1 In1U221 In1 U22 1 In1U331 In1 U33 1 In1U121 In1 U12 1 In1U131 In1 U13 1 In1U231 In1 U23 1 In1U112 In1 U11 2 In1U222 In1 U22 2 In1U332 In1 U33 2 In1U122 In1 U12 2 In1U132 In1 U13 2 In1U232 In1 U23 2 AlU111 Al U11 1 AlU221 Al U22 1 AlU331 Al U33 1 AlU121 Al U12 1 AlU131 Al U13 1 AlU231 Al U23 1 AlU112 Al U11 2 AlU222 Al U22 2 AlU332 Al U33 2 AlU122 Al U12 2 AlU132 Al U13 2 AlU232 Al U23 2 TiU111 Ti U11 1 TiU221 Ti U22 1 TiU331 Ti U33 1 TiU121 Ti U12 1 TiU131 Ti U13 1 TiU231 Ti U23 1 TiU112 Ti U11 2 TiU222 Ti U22 2 TiU332 Ti U33 2 TiU122 Ti U12 2 TiU132 Ti U13 2 TiU232 Ti U23 2 In2U111 In2 U11 1 In2U221 In2 U22 1 In2U331 In2 U33 1 In2U121 In2 U12 1 In2U131 In2 U13 1 In2U231 In2 U23 1 In2U112 In2 U11 2 In2U222 In2 U22 2 In2U332 In2 U33 2 In2U122 In2 U12 2 In2U132 In2 U13 2 In2U232 In2 U23 2 loop_ _atom_site_U_Fourier_param_id _atom_site_U_Fourier_param_cos _atom_site_U_Fourier_param_sin In1U111 0 0 In1U221 0 0 In1U331 0 0 In1U121 0.00003(7) 0 In1U131 0 0 In1U231 -0.00164(8) 0 In1U112 0.00082(11) 0 In1U222 -0.00006(10) 0 In1U332 0.00083(14) 0 In1U122 0 0 In1U132 0.00039(10) 0 In1U232 0 0 AlU111 0 0 AlU221 0 0 AlU331 0 0 AlU121 -0.0028(3) 0 AlU131 0 0 AlU231 -0.0006(3) 0 AlU112 0.0033(5) 0 AlU222 -0.0090(4) 0 AlU332 0.0004(4) 0 AlU122 0 0 AlU132 0.0017(3) 0 AlU232 0 0 TiU111 0 0 TiU221 0 0 TiU331 0 0 TiU121 -0.0028(3) 0 TiU131 0 0 TiU231 -0.0006(3) 0 TiU112 0.0033(5) 0 TiU222 -0.0090(4) 0 TiU332 0.0004(4) 0 TiU122 0 0 TiU132 0.0017(3) 0 TiU232 0 0 In2U111 0 0 In2U221 0 0 In2U331 0 0 In2U121 -0.0028(3) 0 In2U131 0 0 In2U231 -0.0006(3) 0 In2U112 0.0033(5) 0 In2U222 -0.0090(4) 0 In2U332 0.0004(4) 0 In2U122 0 0 In2U132 0.0017(3) 0 In2U232 0 0 loop_ _atom_site_displace_special_func_atom_site_label _atom_site_displace_special_func_sawtooth_ax _atom_site_displace_special_func_sawtooth_ay _atom_site_displace_special_func_sawtooth_az _atom_site_displace_special_func_sawtooth_c _atom_site_displace_special_func_sawtooth_w O2 0 -0.1265 0 0.5 0.5 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag _geom_bond_distance_max _geom_bond_distance_min _geom_bond_distance_av In1 O1 . . yes 2.239(3) 2.162(3) 2.200(3) In1 O1 . 5_445 yes 2.273(3) 2.145(2) 2.208(2) In1 O1 . 5_455 yes 2.273(3) 2.145(2) 2.207(2) In1 O1 . 3_555 yes 2.239(3) 2.162(3) 2.200(3) In1 O1 . 7_545 yes 2.273(3) 2.145(2) 2.207(2) In1 O1 . 7_555 yes 2.273(3) 2.145(2) 2.208(2) Al O1 . . yes 2.028(3) 1.959(3) 1.993(3) Al O1 . 3_656 yes 2.028(3) 1.959(3) 1.993(3) Al O2 . 1_545 yes 4.802(8) 1.940(7) 90.4(3) Al O2 . . yes 1.940(7) 1.829(9) 79.3(4) Al O2 . 1_565 yes 2.422(8) 1.829(9) 134.3(6) Al O2 . 5_445 yes 3.865(9) 1.801(9) 101.4(3) Al O2 . 5_455 yes 1.935(14) 1.801(9) 112.3(8) Al O2 . 3_656 yes 2.422(8) 1.829(9) 134.3(6) Al O2 . 3_666 yes 1.940(7) 1.829(9) 79.3(4) Al O2 . 3_676 yes 4.802(8) 1.940(7) 90.4(3) Al O2 . 7_656 yes 1.935(14) 1.801(9) 112.3(8) Al O2 . 7_666 yes 3.865(9) 1.801(9) 101.4(3) Ti O1 . . yes 2.028(3) 1.959(3) 1.993(3) Ti O1 . 3_656 yes 2.028(3) 1.959(3) 1.993(3) Ti O2 . 1_545 yes 4.802(8) 1.940(7) 90.4(3) Ti O2 . . yes 1.940(7) 1.829(9) 79.3(4) Ti O2 . 1_565 yes 2.422(8) 1.829(9) 134.3(6) Ti O2 . 5_445 yes 3.865(9) 1.801(9) 101.4(3) Ti O2 . 5_455 yes 1.935(14) 1.801(9) 112.3(8) Ti O2 . 3_656 yes 2.422(8) 1.829(9) 134.3(6) Ti O2 . 3_666 yes 1.940(7) 1.829(9) 79.3(4) Ti O2 . 3_676 yes 4.802(8) 1.940(7) 90.4(3) Ti O2 . 7_656 yes 1.935(14) 1.801(9) 112.3(8) Ti O2 . 7_666 yes 3.865(9) 1.801(9) 101.4(3) In2 O1 . . yes 2.028(3) 1.959(3) 1.993(3) In2 O1 . 3_656 yes 2.028(3) 1.959(3) 1.993(3) In2 O2 . 1_545 yes 4.802(8) 1.940(7) 90.4(3) In2 O2 . . yes 1.940(7) 1.829(9) 79.3(4) In2 O2 . 1_565 yes 2.422(8) 1.829(9) 134.3(6) In2 O2 . 5_445 yes 3.865(9) 1.801(9) 101.4(3) In2 O2 . 5_455 yes 1.935(14) 1.801(9) 112.3(8) In2 O2 . 3_656 yes 2.422(8) 1.829(9) 134.3(6) In2 O2 . 3_666 yes 1.940(7) 1.829(9) 79.3(4) In2 O2 . 3_676 yes 4.802(8) 1.940(7) 90.4(3) In2 O2 . 7_656 yes 1.935(14) 1.801(9) 112.3(8) In2 O2 . 7_666 yes 3.865(9) 1.801(9) 101.4(3) O1 O1 . 3_655 yes 2.857(4) 2.857(5) 2.857(5) O1 O1 . 7_545 yes 2.897(3) 2.772(3) 2.833(3) O1 O1 . 7_555 yes 2.897(3) 2.772(3) 2.832(3) O1 O2 . 1_545 yes 5.161(9) 2.776(10) 115.8(3) O1 O2 . . yes 2.776(10) 2.649(10) 113.2(4) O1 O2 . 1_565 yes 3.207(8) 2.649(10) 190.0(7) O1 O2 . 5_445 yes 4.336(11) 2.688(10) 121.2(4) O1 O2 . 5_455 yes 2.89(2) 2.688(10) 164.5(9) O1 O2 . 3_656 yes 3.153(9) 2.663(9) 190.6(8) O1 O2 . 3_666 yes 2.781(12) 2.663(9) 113.1(5) O1 O2 . 3_676 yes 5.165(9) 2.781(12) 116.3(4) O1 O2 . 7_656 yes 2.876(16) 2.640(8) 165.9(7) O1 O2 . 7_666 yes 4.357(9) 2.640(8) 121.7(3) O2 O2 . 1_545 yes 2.893(7) 2.817(12) 2.848(9) O2 O2 . 1_565 yes 2.893(7) 2.817(12) 2.848(9) O2 O2 . 5_445 yes 3.647(15) 2.871(15) 3.254(19) O2 O2 . 5_455 yes 3.647(15) 2.871(15) 3.254(19) O2 O2 . 5_545 yes 3.647(15) 2.871(15) 3.254(19) O2 O2 . 5_555 yes 3.647(15) 2.871(15) 3.253(19) O2 O2 . 3_656 yes 2.352(15) 2.351(16) 2.351(16) O2 O2 . 3_666 yes 2.352(15) 2.350(16) 2.351(16) O2 O2 . 7_646 yes 2.465(13) 2.373(10) 2.432(11) O2 O2 . 7_666 yes 2.465(13) 2.372(10) 2.432(11)