#------------------------------------------------------------------------------ #$Date: 2025-05-19 13:17:30 +0100 (Mon, 19 May 2025) $ #$Revision: 299724 $ #$URL: svn://www.crystallography.net/cod/cif/3/50/01/3500140.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_3500140 loop_ _publ_author_name 'Armel Le Bail' _publ_section_comment ; Rietveld structure refinement from synchrotron data in the English, P. M. (2011) thesis 'Structural Studies of Titanyl and Zirconyl Sulphate Hydrates'. https://core.ac.uk/download/pdf/195631652.pdf using starting coordinates from Klementova?, M., Motlochova?, M., Boha?c?ek, J., Kupc?\'ik, J., Palatinus, L., Pliz?ingrova?, E., Szatma?ry, L. & S?ubrt, J. (2017). Cryst. Growth Des. 17, 6762-6769. ; _journal_name_full 'Personal communication to COD' _journal_year 2025 _chemical_formula_moiety 'H12 O21 S3 Ti3' _chemical_formula_sum 'H4 O7 S Ti' _chemical_formula_weight 195.96 _chemical_name_systematic ; Titanyl sulfate di-hydrate ; _space_group_IT_number 7 _space_group_name_Hall 'P -2yac' _space_group_name_H-M_alt 'P 1 n 1' _symmetry_cell_setting monoclinic _symmetry_Int_Tables_number 7 _symmetry_space_group_name_Hall 'P -2yac' _symmetry_space_group_name_H-M 'P 1 n 1' _cell_angle_alpha 90.0000 _cell_angle_beta 90.6389(4) _cell_angle_gamma 90.0000 _cell_formula_units_Z 12 _cell_length_a 5.54286(5) _cell_length_b 16.68093(14) _cell_length_c 18.66742(15) _cell_measurement_temperature 293 _cell_special_details ' ?' _cell_volume 1725.88(3) _computing_structure_refinement FULLPROF _diffrn_ambient_temperature 293 _diffrn_radiation_probe x-ray _diffrn_radiation_type synchrotron _diffrn_radiation_wavelength 0.825912 _exptl_absorpt_coefficient_mu 1.823 _exptl_crystal_density_diffrn 2.263 _exptl_crystal_density_method 'Not Measured' _exptl_crystal_F_000 1176 _exptl_special_details ' ?' _geom_special_details ; Bond distances, angles etc. have been calculated using the rounded fractional coordinates. All su's are estimated from the variances of the (full) variance-covariance matrix. The cell esds are taken into account in the estimation of distances, angles and torsion angles ; _pd_calibration_special_details ' ?' _pd_instr_location ; Australia ; _pd_meas_2theta_range_inc 0.003750 _pd_meas_2theta_range_max 82.33500 _pd_meas_2theta_range_min 2.98125 _pd_meas_number_of_points 21162 _pd_meas_special_details ' ?' _pd_proc_2theta_range_inc 0.003750 _pd_proc_2theta_range_max 82.3372 _pd_proc_2theta_range_min 2.9834 _pd_proc_ls_pref_orient_corr ' ?' _pd_proc_ls_prof_R_factor 2.3356 _pd_proc_ls_prof_wR_expected 0.6867 _pd_proc_ls_prof_wR_factor 3.3437 _pd_proc_ls_special_details ' ?' _pd_proc_wavelength 0.825912 _pd_spec_mounting ; capillary ; _pd_spec_mount_mode transmission _refine_ls_number_parameters 269 _refine_ls_number_reflns 8036 _refine_ls_number_restraints 120 _refine_ls_R_I_factor 3.6980 _refine_special_details ' ?' _iucr_refine_instructions_details ; Fullprof .pcr file : COMM Phill Sync Solution electrons... ! Current global Chi2 (Bragg contrib.) = 24.12 ! Files => DAT-file: phil-h-ref.dat, PCR-file: phil-h-ref !Job Npr Nph Nba Nex Nsc Nor Dum Iwg Ilo Ias Res Ste Nre Cry Uni Cor Opt Aut 0 5 1 25 2 0 1 1 1 0 1 0 0 0 0 0 0 0 0 ! !Ipr Ppl Ioc Mat Pcr Ls1 Ls2 Ls3 NLI Prf Ins Rpa Sym Hkl Fou Sho Ana 0 0 1 0 2 0 4 0 0 -3 0 -1 1 0 2 1 1 ! ! Lambda1 Lambda2 Ratio Bkpos Wdt Cthm muR AsyLim Rpolarz 2nd-muR -> Patt# 1 0.825912 0.825912 0.00000 90.000 12.0000 1.0000 0.0000 80.00 0.0000 0.0000 ! !NCY Eps R_at R_an R_pr R_gl Thmin Step Thmax PSD Sent0 10 0.01 0.20 0.20 0.20 0.20 2.9813 0.003750 82.3350 0.000 0.000 ! !2Theta/TOF/E(Kev) Background for Pattern# 1 2.9920 28936.7109 0.00 3.8990 30067.7598 161.00 5.3390 30393.2285 171.00 6.2560 29376.6738 181.00 7.9580 29767.6484 191.00 9.2020 29705.5879 201.00 10.7740 31767.0078 211.00 11.4940 32241.5996 221.00 12.0180 34355.8398 231.00 12.6730 35197.8047 241.00 13.4580 30734.0898 251.00 14.7020 30399.0566 261.00 15.8810 25286.3203 271.00 17.0600 23316.0137 281.00 18.8270 18939.7500 291.00 21.3150 16651.0215 301.00 24.0650 15533.6787 311.00 27.9290 14292.4375 321.00 29.6310 14747.8945 331.00 31.7920 14996.8604 341.00 34.3450 14726.5928 351.00 43.2366 12276.2041 361.00 49.5238 10706.2930 371.00 58.8244 9838.9863 381.00 82.0387 8200.3398 0.00 ! ! Excluded regions (LowT HighT) for Pattern# 1 1.00 3.00 82.33 170.00 ! ! 269 !Number of refined parameters ! ! Zero Code SyCos Code SySin Code Lambda Code MORE ->Patt# 1 -0.00218 51.0 0.00000 0.0 0.00000 0.0 0.000000 0.00 0 !------------------------------------------------------------------------------- ! Data for PHASE number: 1 ==> Current R_Bragg for Pattern# 1: 3.70 !------------------------------------------------------------------------------- TiOSO4.2H2O ! !Nat Dis Ang Pr1 Pr2 Pr3 Jbt Irf Isy Str Furth ATZ Nvk Npr More 78 120 0 2.0 3.0 0.0 0 0 0 0 0 2351.454 0 5 1 ! !Jvi Jdi Hel Sol Mom Ter Brind RMua RMub RMuc Jtyp Nsp_Ref Ph_Shift N_Domains 0 3 0 0 0 0 1.0000 0.0000 0.0000 0.0000 0 0 0 0 ! ! Max_dst(dist) (angles) Bond-Valence Calc. 3.0000 3.0000 1 ! P N <--Space group symbol !Atom Typ X Y Z Biso Occ In Fin N_t Spc /Codes Ti1 Ti 0.98036 0.50838 0.16475 0.31831 1.00000 0 0 0 0 0.00 0.00 0.00 21.00 0.00 Ti2 Ti 0.31747 0.58999 0.01514 0.31831 1.00000 0 0 0 0 421.00 431.00 441.00 21.00 0.00 Ti3 Ti 0.65977 0.40417 0.02940 0.31831 1.00000 0 0 0 0 451.00 461.00 471.00 21.00 0.00 Ti4 Ti 0.53725 0.08911 0.26110 0.31831 1.00000 0 0 0 0 481.00 491.00 501.00 21.00 0.00 Ti5 Ti 0.88361 0.00074 0.40547 0.31831 1.00000 0 0 0 0 511.00 521.00 531.00 21.00 0.00 Ti6 Ti 0.20061 0.90619 0.26644 0.31831 1.00000 0 0 0 0 541.00 551.00 561.00 21.00 0.00 S1 S 0.64825 0.66339 0.14553 0.54643 1.00000 0 0 0 0 571.00 581.00 591.00 31.00 0.00 S2 S 0.46599 0.50853 0.40958 0.54643 1.00000 0 0 0 0 601.00 611.00 621.00 31.00 0.00 S3 S 0.19569 0.16273 0.38484 0.54643 1.00000 0 0 0 0 631.00 641.00 651.00 31.00 0.00 S4 S 0.85733 0.98856 0.14824 0.54643 1.00000 0 0 0 0 661.00 671.00 681.00 31.00 0.00 S5 S 1.30340 0.34809 0.15958 0.54643 1.00000 0 0 0 0 691.00 701.00 711.00 31.00 0.00 S6 S 0.53762 -0.15466 0.40246 0.54643 1.00000 0 0 0 0 721.00 731.00 741.00 31.00 0.00 O1 O 1.23168 0.42942 0.18421 0.64929 1.00000 0 0 0 0 751.00 761.00 771.00 41.00 0.00 O2 O 0.48129 0.49756 0.01098 0.64929 1.00000 0 0 0 0 781.00 791.00 801.00 41.00 0.00 O3 O 0.85272 0.71353 0.14477 0.64929 1.00000 0 0 0 0 811.00 821.00 831.00 41.00 0.00 O4 O 0.78854 0.44629 0.10077 0.64929 1.00000 0 0 0 0 841.00 851.00 861.00 41.00 0.00 O5 O 0.70993 0.58220 0.17363 0.64929 1.00000 0 0 0 0 871.00 881.00 891.00 41.00 0.00 O6 O 0.60605 -0.07517 0.41984 0.64929 1.00000 0 0 0 0 901.00 911.00 921.00 41.00 0.00 O7 O 1.11901 0.28973 0.16458 0.64929 1.00000 0 0 0 0 931.00 941.00 951.00 41.00 0.00 O8 O 0.34992 0.99132 0.24922 0.64929 1.00000 0 0 0 0 961.00 971.00 981.00 41.00 0.00 O9 O 0.80311 0.29074 0.04715 0.64929 1.00000 0 0 0 0 991.00 1001.00 1011.00 41.00 0.00 O10 O 0.40314 0.19412 0.42257 0.64929 1.00000 0 0 0 0 1021.00 1031.00 1041.00 41.00 0.00 O11 O 0.39294 0.57313 0.45654 0.64929 1.00000 0 0 0 0 1051.00 1061.00 1071.00 41.00 0.00 O12 O 0.25936 0.48589 0.36410 0.64929 1.00000 0 0 0 0 1081.00 1091.00 1101.00 41.00 0.00 O13 O 0.12812 0.08380 0.41510 0.64929 1.00000 0 0 0 0 1111.00 1121.00 1131.00 41.00 0.00 O14 O 0.69372 0.06578 0.48171 0.64929 1.00000 0 0 0 0 1141.00 1151.00 1161.00 41.00 0.00 O15 O 0.92340 0.92484 0.20171 0.64929 1.00000 0 0 0 0 1171.00 1181.00 1191.00 41.00 0.00 O16 O 0.81074 0.44577 0.25218 0.64929 1.00000 0 0 0 0 1201.00 1211.00 1221.00 41.00 0.00 O17 O 0.56349 0.65195 0.06967 0.64929 1.00000 0 0 0 0 1231.00 1241.00 1251.00 41.00 0.00 O18 O 0.77667 1.05907 0.18604 0.64929 1.00000 0 0 0 0 1261.00 1271.00 1281.00 41.00 0.00 O19 O 0.11801 0.70063 0.02075 0.64929 1.00000 0 0 0 0 1291.00 1301.00 1311.00 41.00 0.00 O20 O -0.01144 0.21579 0.38257 0.64929 1.00000 0 0 0 0 1321.00 1331.00 1341.00 41.00 0.00 O21 O 0.67129 0.53696 0.36766 0.64929 1.00000 0 0 0 0 1351.00 1361.00 1371.00 41.00 0.00 O22 O 0.46069 0.84618 0.32719 0.64929 1.00000 0 0 0 0 1381.00 1391.00 1401.00 41.00 0.00 O23 O 0.44076 0.69448 0.18692 0.64929 1.00000 0 0 0 0 1411.00 1421.00 1431.00 41.00 0.00 O24 O 0.73189 0.07102 0.34033 0.64929 1.00000 0 0 0 0 1441.00 1451.00 1461.00 41.00 0.00 O25 O 0.02212 0.79416 0.27490 0.64929 1.00000 0 0 0 0 1471.00 1481.00 1491.00 41.00 0.00 O26 O 0.71154 0.19451 0.26194 0.64929 1.00000 0 0 0 0 1501.00 1511.00 1521.00 41.00 0.00 O27 O 0.26949 0.14545 0.30841 0.64929 1.00000 0 0 0 0 1531.00 1541.00 1551.00 41.00 0.00 O28 O 0.64876 0.95659 0.10722 0.64929 1.00000 0 0 0 0 1561.00 1571.00 1581.00 41.00 0.00 O29 O 0.72937 -0.20902 0.40762 0.64929 1.00000 0 0 0 0 1591.00 1601.00 1611.00 41.00 0.00 O30 O 0.32570 -0.17487 0.44988 0.64929 1.00000 0 0 0 0 1621.00 1631.00 1641.00 41.00 0.00 O31 O 0.36271 0.85171 0.18261 0.64929 1.00000 0 0 0 0 1651.00 1661.00 1671.00 41.00 0.00 O32 O 1.13033 0.56616 0.10131 0.64929 1.00000 0 0 0 0 1681.00 1691.00 1701.00 41.00 0.00 O33 O 1.04213 -0.06113 0.34321 0.64929 1.00000 0 0 0 0 1711.00 1721.00 1731.00 41.00 0.00 O34 O 1.51152 0.32397 0.20248 0.64929 1.00000 0 0 0 0 1741.00 1751.00 1761.00 41.00 0.00 O35 O 1.03986 -0.05562 0.49711 0.64929 1.00000 0 0 0 0 1771.00 1781.00 1791.00 41.00 0.00 O36 O 1.14736 0.57076 0.24328 0.64929 1.00000 0 0 0 0 1801.00 1811.00 1821.00 41.00 0.00 O37 O 0.46723 0.35264 -0.05897 0.64929 1.00000 0 0 0 0 1831.00 1841.00 1851.00 41.00 0.00 O38 O 0.53831 0.43483 0.45475 0.64929 1.00000 0 0 0 0 1861.00 1871.00 1881.00 41.00 0.00 O39 O 0.33029 0.13358 0.16796 0.64929 1.00000 0 0 0 0 1891.00 1901.00 1911.00 41.00 0.00 O40 O 0.47090 0.63428 -0.07448 0.64929 1.00000 0 0 0 0 1921.00 1931.00 1941.00 41.00 0.00 O41 O 1.05959 1.01019 0.10624 0.64929 1.00000 0 0 0 0 1951.00 1961.00 1971.00 41.00 0.00 O42 O 1.36427 0.35937 0.08351 0.64929 1.00000 0 0 0 0 1981.00 1991.00 2001.00 41.00 0.00 H37a H 0.35020 0.39610 -0.07186 3.00000 1.00000 0 0 0 0 2011.00 2021.00 2031.00 0.00 0.00 H36a H 1.32439 0.57682 0.23517 3.00000 1.00000 0 0 0 0 2041.00 2051.00 2061.00 0.00 0.00 H16a H 0.77982 0.49021 0.28692 3.00000 1.00000 0 0 0 0 2071.00 2081.00 2091.00 0.00 0.00 H37b H 0.37286 0.30198 -0.06494 3.00000 1.00000 0 0 0 0 2101.00 2111.00 2121.00 0.00 0.00 H14a H 0.60825 0.04291 0.52394 3.00000 1.00000 0 0 0 0 2131.00 2141.00 2151.00 0.00 0.00 H16b H 0.64648 0.42544 0.23882 3.00000 1.00000 0 0 0 0 2161.00 2171.00 2181.00 0.00 0.00 H39a H 0.19199 0.17192 0.16421 3.00000 1.00000 0 0 0 0 2191.00 2201.00 2211.00 0.00 0.00 H40a H 0.52158 0.69001 -0.08715 3.00000 1.00000 0 0 0 0 2221.00 2231.00 2241.00 0.00 0.00 H36b H 1.13635 0.53256 0.28439 3.00000 1.00000 0 0 0 0 2251.00 2261.00 2271.00 0.00 0.00 H40b H 0.60966 0.59997 -0.08927 3.00000 1.00000 0 0 0 0 2281.00 2291.00 2301.00 0.00 0.00 H35a H 1.09849 -0.01409 0.53172 3.00000 1.00000 0 0 0 0 2311.00 2321.00 2331.00 0.00 0.00 H31a H 0.50937 0.87377 0.15891 3.00000 1.00000 0 0 0 0 2341.00 2351.00 2361.00 0.00 0.00 H9b H 0.76779 0.24289 0.01659 3.00000 1.00000 0 0 0 0 2371.00 2381.00 2391.00 0.00 0.00 H26a H 0.66687 0.25073 0.24854 3.00000 1.00000 0 0 0 0 2401.00 2411.00 2421.00 0.00 0.00 H19b H -0.02064 0.70566 0.05457 3.00000 1.00000 0 0 0 0 2431.00 2441.00 2451.00 0.00 0.00 H25b H -0.02847 0.77516 0.32326 3.00000 1.00000 0 0 0 0 2461.00 2471.00 2481.00 0.00 0.00 H19a H 0.05552 0.72409 -0.02517 3.00000 1.00000 0 0 0 0 2491.00 2501.00 2511.00 0.00 0.00 H9a H 0.94933 0.27505 0.07568 3.00000 1.00000 0 0 0 0 2521.00 2531.00 2541.00 0.00 0.00 H31b H 0.39566 0.79292 0.18691 3.00000 1.00000 0 0 0 0 2551.00 2561.00 2571.00 0.00 0.00 H25a H -0.10145 0.77121 0.24126 3.00000 1.00000 0 0 0 0 2581.00 2591.00 2601.00 0.00 0.00 H14b H 0.59648 0.11400 0.46808 3.00000 1.00000 0 0 0 0 2611.00 2621.00 2631.00 0.00 0.00 H35b H 1.18864 -0.08591 0.48377 3.00000 1.00000 0 0 0 0 2641.00 2651.00 2661.00 0.00 0.00 H39b H 0.26193 0.08138 0.15079 3.00000 1.00000 0 0 0 0 2671.00 2681.00 2691.00 0.00 0.00 H26b H 0.86673 0.20017 0.28943 3.00000 1.00000 0 0 0 0 391.00 401.00 411.00 0.00 0.00 !-------> Profile Parameters for Pattern # 1 ! Scale Shape1 Bov Str1 Str2 Str3 Strain-Model 0.73773E-03 0.51370 0.00000 0.00000 0.00000 0.00000 0 11.00000 61.000 0.000 0.000 0.000 0.000 ! U V W X Y GauSiz LorSiz Size-Model 0.019155 0.011826 0.000658 0.000000 0.000000 0.000000 0.000000 0 81.000 151.000 71.000 0.000 0.000 0.000 0.000 ! a b c alpha beta gamma #Cell Info 5.542859 16.680929 18.667418 90.000000 90.638863 90.000000 91.00000 101.00000 111.00000 0.00000 121.00000 0.00000 ! Pref1 Pref2 Asy1 Asy2 Asy3 Asy4 1.00000 0.00000 0.00681 0.00217 0.00000 0.00000 0.00 0.00 131.00 141.00 0.00 0.00 ! Soft distance constraints: O9 H9b 1 0.00000 0.00000 0.00000 1.00000 0.00100 O9 H9a 1 0.00000 0.00000 0.00000 1.00000 0.00100 O14 H14a 1 0.00000 0.00000 0.00000 1.00000 0.00100 O14 H14b 1 0.00000 0.00000 0.00000 1.00000 0.00100 O16 H16a 1 0.00000 0.00000 0.00000 1.00000 0.00100 O16 H16b 1 0.00000 0.00000 0.00000 1.00000 0.00100 O19 H19b 1 0.00000 0.00000 0.00000 1.00000 0.00100 O19 H19a 1 0.00000 0.00000 0.00000 1.00000 0.00100 O25 H25b 1 0.00000 0.00000 0.00000 1.00000 0.00100 O25 H25a 1 0.00000 0.00000 0.00000 1.00000 0.00100 O26 H26a 1 0.00000 0.00000 0.00000 1.00000 0.00100 O26 H26b 1 0.00000 0.00000 0.00000 1.00000 0.00100 O31 H31a 1 0.00000 0.00000 0.00000 1.00000 0.00100 O31 H31b 1 0.00000 0.00000 0.00000 1.00000 0.00100 O35 H35a 1 0.00000 0.00000 0.00000 1.00000 0.00100 O35 H35b 1 0.00000 0.00000 0.00000 1.00000 0.00100 O36 H36a 1 0.00000 0.00000 0.00000 1.00000 0.00100 O36 H36b 1 0.00000 0.00000 0.00000 1.00000 0.00100 O37 H37a 1 0.00000 0.00000 0.00000 1.00000 0.00100 O37 H37b 1 0.00000 0.00000 0.00000 1.00000 0.00100 O39 H39a 1 0.00000 0.00000 0.00000 1.00000 0.00100 O39 H39b 1 0.00000 0.00000 0.00000 1.00000 0.00100 O40 H40a 1 0.00000 0.00000 0.00000 1.00000 0.00100 O40 H40b 1 0.00000 0.00000 0.00000 1.00000 0.00100 H37a H37b 1 0.00000 0.00000 0.00000 1.58000 0.00100 H36a H36b 1 0.00000 0.00000 0.00000 1.58000 0.00100 H16a H16b 1 0.00000 0.00000 0.00000 1.58000 0.00100 H14a H14b 1 0.00000 0.00000 0.00000 1.58000 0.00100 H39a H39b 1 0.00000 0.00000 0.00000 1.58000 0.00100 H40a H40b 1 0.00000 0.00000 0.00000 1.58000 0.00100 H35a H35b 1 0.00000 0.00000 0.00000 1.58000 0.00100 H31a H31b 1 0.00000 0.00000 0.00000 1.58000 0.00100 H9b H9a 1 0.00000 0.00000 0.00000 1.58000 0.00100 H26a H26b 1 0.00000 0.00000 0.00000 1.58000 0.00100 H19b H19a 1 0.00000 0.00000 0.00000 1.58000 0.00100 H25b H25a 1 0.00000 0.00000 0.00000 1.58000 0.00100 O3 H19b 1 1.00000 0.00000 0.00000 1.83340 0.00500 O3 H25a 1 1.00000 0.00000 0.00000 2.05490 0.00500 O7 H39a 1 1.00000 0.00000 0.00000 2.00110 0.00500 O7 H9a 1 0.00000 0.00000 0.00000 1.92130 0.00500 O10 H19a -3 0.50000 1.00000 0.50000 1.87360 0.00500 O10 H14b 1 0.00000 0.00000 0.00000 1.90870 0.00500 O12 H36b 1 -1.00000 0.00000 0.00000 1.80640 0.00500 O12 H40b -3 -0.50000 1.00000 0.50000 1.87710 0.00500 O20 H40a -3 -0.50000 1.00000 0.50000 1.67420 0.00500 O20 H26b 1 -1.00000 0.00000 0.00000 1.86850 0.00500 O21 H37a -3 0.50000 1.00000 0.50000 1.86800 0.00500 O21 H16a 1 0.00000 0.00000 0.00000 1.81410 0.00500 O23 H36a 1 -1.00000 0.00000 0.00000 2.25160 0.00500 O23 H31b 1 0.00000 0.00000 0.00000 1.65200 0.00500 O28 H35a -3 -0.50000 1.00000 -0.50000 1.72480 0.00500 O28 H31a 1 0.00000 0.00000 0.00000 1.85510 0.00500 O29 H37b -3 0.50000 0.00000 0.50000 1.80510 0.00500 O29 H25b 1 1.00000 -1.00000 0.00000 2.09780 0.00500 O30 H9b -3 -0.50000 0.00000 0.50000 1.70770 0.00500 O30 H35b 1 -1.00000 0.00000 0.00000 1.77460 0.00500 O34 H16b 1 1.00000 0.00000 0.00000 1.96000 0.00500 O34 H26a 1 1.00000 0.00000 0.00000 1.71110 0.00500 O41 H14a -3 0.50000 1.00000 -0.50000 1.79480 0.00500 O41 H39b 1 1.00000 1.00000 0.00000 1.81470 0.00500 S1 O3 1 0.00000 0.00000 0.00000 1.43740 0.00500 S1 O5 1 0.00000 0.00000 0.00000 1.49450 0.00500 S1 O17 1 0.00000 0.00000 0.00000 1.48310 0.00500 S1 O23 1 0.00000 0.00000 0.00000 1.46380 0.00500 O3 O5 1 0.00000 0.00000 0.00000 2.38380 0.00500 O3 O17 1 0.00000 0.00000 0.00000 2.34410 0.00500 O3 O23 1 0.00000 0.00000 0.00000 2.45130 0.00500 O5 O17 1 0.00000 0.00000 0.00000 2.39420 0.00500 O5 O23 1 0.00000 0.00000 0.00000 2.41310 0.00500 O17 O23 1 0.00000 0.00000 0.00000 2.40380 0.00500 S2 O11 1 0.00000 0.00000 0.00000 1.44040 0.00500 S2 O12 1 0.00000 0.00000 0.00000 1.46530 0.00500 S2 O21 1 0.00000 0.00000 0.00000 1.46250 0.00500 S2 O38 1 0.00000 0.00000 0.00000 1.53690 0.00500 O11 O12 1 0.00000 0.00000 0.00000 2.36330 0.00500 O11 O21 1 0.00000 0.00000 0.00000 2.34020 0.00500 O11 O38 1 0.00000 0.00000 0.00000 2.42610 0.00500 O12 O21 1 0.00000 0.00000 0.00000 2.42480 0.00500 O12 O38 1 0.00000 0.00000 0.00000 2.43880 0.00500 O21 O38 1 0.00000 0.00000 0.00000 2.47130 0.00500 S3 O10 1 0.00000 0.00000 0.00000 1.42340 0.00500 S3 O13 1 0.00000 0.00000 0.00000 1.48960 0.00500 S3 O20 1 0.00000 0.00000 0.00000 1.47900 0.00500 S3 O27 1 0.00000 0.00000 0.00000 1.49750 0.00500 O10 O13 1 0.00000 0.00000 0.00000 2.38720 0.00500 O10 O20 1 0.00000 0.00000 0.00000 2.45490 0.00500 O10 O27 1 0.00000 0.00000 0.00000 2.40090 0.00500 O13 O20 1 0.00000 0.00000 0.00000 2.41710 0.00500 O13 O27 1 0.00000 0.00000 0.00000 2.37830 0.00500 O20 O27 1 0.00000 0.00000 0.00000 2.37190 0.00500 S4 O15 1 0.00000 0.00000 0.00000 1.49280 0.00500 S4 O18 1 0.00000 0.00000 0.00000 1.44810 0.00500 S4 O28 1 0.00000 0.00000 0.00000 1.46820 0.00500 S4 O41 1 0.00000 0.00000 0.00000 1.41760 0.00500 O15 O18 1 0.00000 0.00000 0.00000 2.38060 0.00500 O15 O28 1 0.00000 0.00000 0.00000 2.37700 0.00500 O15 O41 1 0.00000 0.00000 0.00000 2.40260 0.00500 O18 O28 1 0.00000 0.00000 0.00000 2.34520 0.00500 O18 O41 1 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8796 8634 8744 8588 8847 8593 8626 8618 8783 8558 8926 8816 8766 8668 8652 8613 8821 8506 8766 8704 8718 8546 8680 8691 8645 8525 8705 8688 8587 8457 8885 8829 8642 8604 8756 8676 8679 8663 8719 8662 8807 8561 8729 8492 8527 8577 8702 8620 8710 8530 8742 8687 8846 8722 8738 8692 8695 8623 8667 8717 8641 8590 8667 8709 ; _cod_data_source_file phil-h-ref.cif _cod_data_source_block TiOSO4-2H2O _cod_depositor_comments ; The following automatic conversions were performed: data item '_symmetry_cell_setting' value 'Monoclinic' was changed to 'monoclinic' in accordance with the built-in table derived from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated on 2014-11-21. Automatic conversion script Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas ; _cod_original_sg_symbol_H-M 'P n' _cod_database_code 3500140 _pd_proc_ls_prof_cr_factor 8.4240 _pd_proc_ls_prof_cwr_factor 8.7762 _pd_proc_ls_prof_cwr_expected 1.8024 _pd_proc_ls_prof_chi2 23.7087 _pd_proc_ls_prof_echi2 24.0622 loop_ _symmetry_equiv_pos_as_xyz x,y,z x+1/2,-y,z+1/2 loop_ _atom_site_label _atom_site_type_symbol _atom_site_thermal_displace_type _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ti1 Ti Uiso 0.98036 0.50838 0.16475 1.000 0.0040(3) . . . . Ti2 Ti Uiso 0.3175(7) 0.5900(3) 0.0151(2) 1.000 0.0040(3) . . . . Ti3 Ti Uiso 0.6598(7) 0.4042(3) 0.0294(2) 1.000 0.0040(3) . . . . Ti4 Ti Uiso 0.5372(7) 0.0891(3) 0.2611(2) 1.000 0.0040(3) . . . . Ti5 Ti Uiso 0.8836(7) 0.0007(2) 0.4055(2) 1.000 0.0040(3) . . . . Ti6 Ti Uiso 0.2006(7) 0.9062(3) 0.2664(2) 1.000 0.0040(3) . . . . S1 S Uiso 0.6482(6) 0.6634(2) 0.14553(19) 1.000 0.0069(5) . . . . S2 S Uiso 0.4660(6) 0.5085(2) 0.40958(18) 1.000 0.0069(5) . . . . S5 S Uiso 1.3034(6) 0.3481(2) 0.15958(18) 1.000 0.0069(5) . . . . S3 S Uiso 0.1957(6) 0.1627(2) 0.38484(18) 1.000 0.0069(5) . . . . S4 S Uiso 0.8573(6) 0.9886(2) 0.14824(18) 1.000 0.0069(5) . . . . S6 S Uiso 0.5376(6) -0.1547(2) 0.40246(18) 1.000 0.0069(5) . . . . O1 O Uiso 1.2317(11) 0.4294(2) 0.1842(3) 1.000 0.0082(5) . . . . O2 O Uiso 0.481(2) 0.4976(8) 0.0110(6) 1.000 0.0082(5) . . . . O3 O Uiso 0.8527(7) 0.7135(3) 0.14477(19) 1.000 0.0082(5) . . . . O4 O Uiso 0.789(2) 0.4463(7) 0.1008(7) 1.000 0.0082(5) . . . . O5 O Uiso 0.7099(10) 0.5822(2) 0.1736(3) 1.000 0.0082(5) . . . . O7 O Uiso 1.1190(7) 0.2897(2) 0.1646(2) 1.000 0.0082(5) . . . . O9 O Uiso 0.8031(11) 0.2907(2) 0.0471(4) 1.000 0.0082(5) . . . . O11 O Uiso 0.3929(10) 0.5731(3) 0.4565(3) 1.000 0.0082(5) . . . . O12 O Uiso 0.2594(7) 0.4859(3) 0.3641(2) 1.000 0.0082(5) . . . . O16 O Uiso 0.8107(2) 0.4458(4) 0.2522(5) 1.000 0.0082(5) . . . . O17 O Uiso 0.5635(10) 0.6519(4) 0.06967(17) 1.000 0.0082(5) . . . . O19 O Uiso 0.1180(7) 0.7006(6) 0.02075(17) 1.000 0.0082(5) . . . . O21 O Uiso 0.6713(7) 0.5370(3) 0.3677(2) 1.000 0.0082(5) . . . . O23 O Uiso 0.4408(8) 0.69448(19) 0.1869(3) 1.000 0.0082(5) . . . . O32 O Uiso 1.130(2) 0.5662(9) 0.1013(7) 1.000 0.0082(5) . . . . O34 O Uiso 1.5115(8) 0.3240(2) 0.2025(3) 1.000 0.0082(5) . . . . O36 O Uiso 1.1474(2) 0.5708(6) 0.2433(4) 1.000 0.0082(5) . . . . O37 O Uiso 0.4672(6) 0.35264(7) -0.0590(6) 1.000 0.0082(5) . . . . O38 O Uiso 0.5383(11) 0.4348(3) 0.4547(3) 1.000 0.0082(5) . . . . O40 O Uiso 0.4709(8) 0.63428(9) -0.0745(5) 1.000 0.0082(5) . . . . O42 O Uiso 1.3643(11) 0.3594(4) 0.08351(17) 1.000 0.0082(5) . . . . O6 O Uiso 0.6061(10) -0.0752(2) 0.4198(3) 1.000 0.0082(5) . . . . O8 O Uiso 0.350(2) 0.9913(8) 0.2492(6) 1.000 0.0082(5) . . . . O10 O Uiso 0.4031(7) 0.1941(2) 0.4226(3) 1.000 0.0082(5) . . . . O13 O Uiso 0.1281(10) 0.0838(2) 0.4151(3) 1.000 0.0082(5) . . . . O14 O Uiso 0.6937(12) 0.0658(4) 0.4817(4) 1.000 0.0082(5) . . . . O15 O Uiso 0.9234(11) 0.9248(3) 0.2017(3) 1.000 0.0082(5) . . . . O18 O Uiso 0.7767(10) 1.0591(2) 0.1860(3) 1.000 0.0082(5) . . . . O20 O Uiso -0.0114(7) 0.2158(2) 0.3826(2) 1.000 0.0082(5) . . . . O22 O Uiso 0.4607(10) 0.8462(4) 0.32719(17) 1.000 0.0082(5) . . . . O24 O Uiso 0.732(2) 0.0710(8) 0.3403(7) 1.000 0.0082(5) . . . . O25 O Uiso 0.0221(12) 0.7942(6) 0.27490(8) 1.000 0.0082(5) . . . . O26 O Uiso 0.7115(11) 0.19451(9) 0.2619(5) 1.000 0.0082(5) . . . . O27 O Uiso 0.2695(10) 0.1455(4) 0.30841(18) 1.000 0.0082(5) . . . . O28 O Uiso 0.6488(8) 0.9566(3) 0.1072(2) 1.000 0.0082(5) . . . . O29 O Uiso 0.7294(7) -0.2090(3) 0.4076(2) 1.000 0.0082(5) . . . . O30 O Uiso 0.3257(8) -0.1749(2) 0.4499(2) 1.000 0.0082(5) . . . . O31 O Uiso 0.3627(9) 0.85171(12) 0.1826(5) 1.000 0.0082(5) . . . . O33 O Uiso 1.042(2) -0.0611(7) 0.3432(7) 1.000 0.0082(5) . . . . O35 O Uiso 1.0399(4) -0.0556(4) 0.4971(5) 1.000 0.0082(5) . . . . O39 O Uiso 0.3303(6) 0.13358(17) 0.1680(6) 1.000 0.0082(5) . . . . O41 O Uiso 1.0596(7) 1.0102(3) 0.1062(2) 1.000 0.0082(5) . . . . H9A H Uiso 0.9493(19) 0.2751(4) 0.0757(7) 1.000 0.0380 . . . . H9B H Uiso 0.7678(14) 0.2429(3) 0.0166(5) 1.000 0.0380 . . . . H16A H Uiso 0.7798(4) 0.4902(6) 0.2869(6) 1.000 0.0380 . . . . H16B H Uiso 0.6465(3) 0.4254(7) 0.2388(7) 1.000 0.0380 . . . . H19A H Uiso 0.0555(10) 0.7241(8) -0.0252(2) 1.000 0.0380 . . . . H19B H Uiso -0.0206(16) 0.7057(14) 0.0546(4) 1.000 0.0380 . . . . H36A H Uiso 1.3244(2) 0.5768(6) 0.2352(5) 1.000 0.0380 . . . . H36B H Uiso 1.1363(4) 0.5326(12) 0.2844(9) 1.000 0.0380 . . . . H37A H Uiso 0.3502(8) 0.39610(8) -0.0719(7) 1.000 0.0380 . . . . H37B H Uiso 0.3729(14) 0.30198(10) -0.0649(13) 1.000 0.0380 . . . . H40A H Uiso 0.5216(15) 0.69001(14) -0.0871(10) 1.000 0.0380 . . . . H40B H Uiso 0.6097(12) 0.59997(13) -0.0893(8) 1.000 0.0380 . . . . H14A H Uiso 0.608(3) 0.0429(11) 0.5239(10) 1.000 0.0380 . . . . H14B H Uiso 0.596(3) 0.1140(9) 0.4681(9) 1.000 0.0380 . . . . H25A H Uiso -0.1015(13) 0.7712(6) 0.24126(9) 1.000 0.0380 . . . . H25B H Uiso -0.0285(9) 0.7752(5) 0.32326(7) 1.000 0.0380 . . . . H26A H Uiso 0.667(4) 0.2507(3) 0.249(2) 1.000 0.0380 . . . . H26B H Uiso 0.8667(8) 0.20017(13) 0.2894(4) 1.000 0.0380 . . . . H31A H Uiso 0.509(2) 0.8738(3) 0.1589(14) 1.000 0.0380 . . . . H31B H Uiso 0.396(4) 0.7929(5) 0.187(3) 1.000 0.0380 . . . . H35A H Uiso 1.0985(7) -0.0141(8) 0.5317(8) 1.000 0.0380 . . . . H35B H Uiso 1.1886(8) -0.0859(10) 0.4838(11) 1.000 0.0380 . . . . H39A H Uiso 0.1920(15) 0.1719(4) 0.1642(15) 1.000 0.0380 . . . . H39B H Uiso 0.262(2) 0.0814(6) 0.151(2) 1.000 0.0380 . . . . loop_ _atom_type_symbol _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source ti 9.75950 7.85080 7.35580 0.50000 1.69910 35.63380 1.90210 116.10500 1.28070 0.24800 0.44600 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 s 6.90530 1.46790 5.20340 22.21510 1.43790 0.25360 1.58630 56.17200 0.86690 0.11000 0.12400 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 o 3.04850 13.27710 2.28680 5.70110 1.54630 0.32390 0.86700 32.90890 0.25080 0.00800 0.00600 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 h 0.49300 10.51090 0.32291 26.12570 0.14019 3.14236 0.04081 57.79970 0.00304 0.00000 0.00000 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 Ti1 O4 98.2(4) . . . yes O1 Ti1 O5 163.9(2) . . . yes O1 Ti1 O16 81.3(2) . . . yes O1 Ti1 O32 99.0(4) . . . yes O1 Ti1 O36 83.8(3) . . . yes O4 Ti1 O5 88.5(4) . . . yes O4 Ti1 O16 88.1(4) . . . yes O4 Ti1 O32 98.1(6) . . . yes O4 Ti1 O36 171.8(4) . . . yes O5 Ti1 O16 84.24(19) . . . yes O5 Ti1 O32 94.6(5) . . . yes O5 Ti1 O36 87.7(2) . . . yes O16 Ti1 O32 173.7(5) . . . yes O16 Ti1 O36 84.3(3) . . . yes O32 Ti1 O36 89.4(5) . . . yes O2 Ti2 O17 97.2(4) . . . yes O2 Ti2 O19 179.4(5) . . . yes O2 Ti2 O40 93.5(4) . . . yes O2 Ti2 O32 97.7(6) . . 1_455 yes O2 Ti2 O38 101.1(5) . . 2_464 yes O17 Ti2 O19 83.1(3) . . . yes O17 Ti2 O40 86.7(3) . . . yes O17 Ti2 O32 93.0(4) . . 1_455 yes O17 Ti2 O38 160.9(4) . . 2_464 yes O19 Ti2 O40 87.1(2) . . . yes O19 Ti2 O32 81.8(5) . . 1_455 yes O19 Ti2 O38 78.8(3) . . 2_464 yes O32 Ti2 O40 168.8(5) 1_455 . . yes O38 Ti2 O40 86.4(3) 2_464 . . yes O32 Ti2 O38 90.4(4) 1_455 . 2_464 yes O2 Ti3 O4 91.0(6) . . . yes O2 Ti3 O9 170.4(5) . . . yes O2 Ti3 O37 86.2(4) . . . yes O2 Ti3 O42 88.3(4) . . 1_455 yes O2 Ti3 O11 93.7(4) . . 2_564 yes O4 Ti3 O9 95.6(5) . . . yes O4 Ti3 O37 175.5(5) . . . yes O4 Ti3 O42 95.6(5) . . 1_455 yes O4 Ti3 O11 101.4(5) . . 2_564 yes O9 Ti3 O37 86.7(3) . . . yes O9 Ti3 O42 84.1(3) . . 1_455 yes O9 Ti3 O11 91.9(3) . . 2_564 yes O37 Ti3 O42 80.8(3) . . 1_455 yes O11 Ti3 O37 82.3(3) 2_564 . . yes O11 Ti3 O42 162.9(3) 2_564 . 1_455 yes O24 Ti4 O27 99.0(4) . . . yes O24 Ti4 O39 169.4(5) . . . yes O8 Ti4 O24 105.1(6) 1_545 . . yes O18 Ti4 O24 97.7(4) 1_545 . . yes O26 Ti4 O27 86.8(3) . . . yes O26 Ti4 O39 87.5(3) . . . yes O8 Ti4 O26 172.9(5) 1_545 . . yes O18 Ti4 O26 84.3(3) 1_545 . . yes O27 Ti4 O39 78.8(3) . . . yes O8 Ti4 O27 92.8(4) 1_545 . . yes O18 Ti4 O27 159.8(3) 1_545 . . yes O8 Ti4 O39 85.4(4) 1_545 . . yes O18 Ti4 O39 82.8(3) 1_545 . . yes O8 Ti4 O18 93.9(4) 1_545 . 1_545 yes O24 Ti4 O26 82.0(5) . . . yes O6 Ti5 O35 85.5(2) . . . yes O6 Ti5 O13 165.7(3) . . 1_655 yes O14 Ti5 O24 83.8(5) . . . yes O14 Ti5 O33 176.2(5) . . . yes O14 Ti5 O35 83.4(3) . . . yes O13 Ti5 O14 85.6(3) 1_655 . . yes O24 Ti5 O33 99.1(6) . . . yes O24 Ti5 O35 166.0(5) . . . yes O13 Ti5 O24 85.5(4) 1_655 . . yes O33 Ti5 O35 94.0(5) . . . yes O13 Ti5 O33 97.1(4) 1_655 . . yes O13 Ti5 O35 87.9(3) 1_655 . . yes O6 Ti5 O24 98.1(4) . . . yes O6 Ti5 O33 96.0(4) . . . yes O6 Ti5 O14 81.1(3) . . . yes O8 Ti6 O22 99.9(5) . . . yes O8 Ti6 O25 172.8(5) . . . yes O8 Ti6 O33 98.3(6) . . 1_465 yes O22 Ti6 O25 81.8(3) . . . yes O22 Ti6 O31 84.0(3) . . . yes O15 Ti6 O22 160.3(4) 1_455 . . yes O22 Ti6 O33 93.1(4) . . 1_465 yes O25 Ti6 O31 82.8(2) . . . yes O15 Ti6 O25 79.8(3) 1_455 . . yes O25 Ti6 O33 88.6(4) . . 1_465 yes O15 Ti6 O31 87.0(3) 1_455 . . yes O31 Ti6 O33 171.1(5) . . 1_465 yes O15 Ti6 O33 93.3(5) 1_455 . 1_465 yes O8 Ti6 O15 97.6(5) . . 1_455 yes O8 Ti6 O31 90.4(4) . . . yes O5 S1 O23 108.1(3) . . . yes O5 S1 O17 106.5(4) . . . yes O3 S1 O5 111.2(4) . . . yes O3 S1 O17 108.1(3) . . . yes O3 S1 O23 115.2(3) . . . yes O17 S1 O23 107.4(4) . . . yes O21 S2 O38 110.6(4) . . . yes O11 S2 O21 107.8(4) . . . yes O11 S2 O12 108.6(4) . . . yes O12 S2 O38 107.9(4) . . . yes O11 S2 O38 109.6(4) . . . yes O12 S2 O21 112.3(3) . . . yes O1 S5 O7 114.3(3) . . . yes O34 S5 O42 112.2(4) . . . yes O1 S5 O42 104.2(4) . . . yes O7 S5 O34 110.0(3) . . . yes O1 S5 O34 107.2(3) . . . yes O7 S5 O42 109.0(4) . . . yes O10 S3 O20 114.8(3) . . . yes O10 S3 O27 107.9(4) . . . yes O10 S3 O13 109.9(3) . . . yes O13 S3 O20 110.5(3) . . . yes O13 S3 O27 105.2(4) . . . yes O20 S3 O27 108.1(3) . . . yes O15 S4 O41 111.0(4) . . . yes O18 S4 O28 107.6(4) . . . yes O18 S4 O41 108.2(4) . . . yes O15 S4 O18 109.1(4) . . . yes O15 S4 O28 105.8(3) . . . yes O28 S4 O41 115.0(3) . . . yes O22 S6 O29 106.6(4) 1_545 . . yes O22 S6 O30 110.1(3) 1_545 . . yes O6 S6 O29 112.9(4) . . . yes O6 S6 O30 106.4(3) . . . yes O6 S6 O22 106.5(4) . . 1_545 yes O29 S6 O30 114.1(3) . . . yes Ti1 O1 S5 138.8(4) . . . yes Ti2 O2 Ti3 166.9(7) . . . yes Ti1 O4 Ti3 165.7(8) . . . yes Ti1 O5 S1 135.9(4) . . . yes Ti3 O11 S2 140.2(4) 2_465 . . yes Ti2 O17 S1 139.3(4) . . . yes Ti1 O32 Ti2 158.0(9) . . 1_655 yes Ti2 O38 S2 133.3(4) 2_565 . . yes Ti3 O42 S5 134.9(4) 1_655 . . yes Ti3 O9 H9A 128.9(6) . . . no Ti3 O9 H9B 124.4(7) . . . no H9A O9 H9B 104.4(7) . . . no Ti1 O16 H16A 102.2(7) . . . no Ti1 O16 H16B 112.2(10) . . . no H16A O16 H16B 104.6(7) . . . no Ti2 O19 H19A 117.8(8) . . . no Ti2 O19 H19B 120.0(14) . . . no H19A O19 H19B 104.3(9) . . . no Ti1 O36 H36A 112.7(8) . . . no Ti1 O36 H36B 101.4(11) . . . no H36A O36 H36B 104.4(8) . . . no Ti3 O37 H37A 102.2(7) . . . no Ti3 O37 H37B 133.0(16) . . . no H37A O37 H37B 104.5(7) . . . no Ti2 O40 H40A 130.9(11) . . . no Ti2 O40 H40B 110.5(8) . . . no H40A O40 H40B 104.4(8) . . . no Ti5 O6 S6 139.7(4) . . . yes Ti4 O8 Ti6 162.3(7) 1_565 . . yes Ti5 O13 S3 140.9(4) 1_455 . . yes Ti6 O15 S4 134.6(4) 1_655 . . yes Ti4 O18 S4 139.1(3) 1_565 . . yes Ti6 O22 S6 136.1(4) . . 1_565 yes Ti4 O24 Ti5 150.8(8) . . . yes Ti4 O27 S3 136.3(4) . . . yes Ti5 O33 Ti6 162.1(8) . . 1_645 yes Ti5 O14 H14A 125.9(12) . . . no Ti5 O14 H14B 121.4(11) . . . no H14A O14 H14B 104.3(15) . . . no Ti6 O25 H25A 127.4(7) . . . no Ti6 O25 H25B 118.9(7) . . . no H25A O25 H25B 104.4(8) . . . no Ti4 O26 H26A 134.7(14) . . . no Ti4 O26 H26B 119.8(4) . . . no H26A O26 H26B 104.1(15) . . . no Ti6 O31 H31A 123.1(11) . . . no Ti6 O31 H31B 117(3) . . . no H31A O31 H31B 104.4(19) . . . no Ti5 O35 H35A 109.9(9) . . . no Ti5 O35 H35B 110.7(13) . . . no H35A O35 H35B 104.4(10) . . . no Ti4 O39 H39A 131.6(18) . . . no Ti4 O39 H39B 98.6(17) . . . no H39A O39 H39B 104.3(11) . . . no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ti1 O1 1.949(5) . . yes Ti1 O4 1.896(12) . . yes Ti1 O5 1.949(5) . . yes Ti1 O16 2.162(8) . . yes Ti1 O32 1.744(13) . . yes Ti1 O36 2.015(8) . . yes Ti2 O2 1.790(14) . . yes Ti2 O17 1.983(7) . . yes Ti2 O19 2.154(10) . . yes Ti2 O40 2.024(9) . . yes Ti2 O32 1.966(13) . 1_455 yes Ti2 O38 1.949(7) . 2_464 yes Ti3 O2 1.876(14) . . yes Ti3 O4 1.662(13) . . yes Ti3 O9 2.078(6) . . yes Ti3 O37 2.136(10) . . yes Ti3 O42 2.073(7) . 1_455 yes Ti3 O11 1.925(7) . 2_564 yes Ti4 O18 2.005(7) . 1_545 yes Ti4 O27 1.974(7) . . yes Ti4 O24 1.846(13) . . yes Ti4 O26 2.006(6) . . yes Ti4 O39 2.200(10) . . yes Ti4 O8 1.945(14) . 1_545 yes Ti5 O24 1.881(13) . . yes Ti5 O14 2.084(8) . . yes Ti5 O6 2.012(6) . . yes Ti5 O33 1.791(13) . . yes Ti5 O35 2.127(9) . . yes Ti5 O13 1.946(6) . 1_655 yes Ti6 O8 1.676(14) . . yes Ti6 O22 2.081(7) . . yes Ti6 O25 2.121(10) . . yes Ti6 O31 2.028(9) . . yes Ti6 O15 1.968(7) . 1_455 yes Ti6 O33 1.776(13) . 1_465 yes S1 O3 1.409(5) . . yes S1 O23 1.485(6) . . yes S1 O5 1.491(5) . . yes S1 O17 1.499(5) . . yes S2 O11 1.449(6) . . yes S2 O38 1.541(6) . . yes S2 O12 1.467(5) . . yes S2 O21 1.467(5) . . yes S5 O42 1.475(5) . . yes S5 O34 1.454(6) . . yes S5 O1 1.487(5) . . yes S5 O7 1.416(5) . . yes S3 O20 1.450(5) . . yes S3 O13 1.482(5) . . yes S3 O27 1.516(5) . . yes S3 O10 1.440(5) . . yes S4 O15 1.502(6) . . yes S4 O18 1.445(5) . . yes S4 O28 1.479(5) . . yes S4 O41 1.422(5) . . yes S6 O6 1.416(5) . . yes S6 O30 1.517(5) . . yes S6 O22 1.464(5) . 1_545 yes S6 O29 1.399(6) . . yes O9 H9B 0.998(9) . . no O9 H9A 1.000(13) . . no O16 H16A 1.000(13) . . no O16 H16B 1.001(6) . . no O19 H19B 1.004(9) . . no O19 H19A 1.001(8) . . no O36 H36A 0.999(3) . . no O36 H36B 1.00(2) . . no O37 H37B 0.999(5) . . no O37 H37A 1.000(6) . . no O40 H40B 1.000(8) . . no O40 H40A 1.000(6) . . no O14 H14A 1.000(19) . . no O14 H14B 1.001(17) . . no O25 H25A 1.001(9) . . no O25 H25B 1.000(5) . . no O26 H26A 0.998(11) . . no O26 H26B 1.001(9) . . no O31 H31A 0.999(16) . . no O31 H31B 1.001(11) . . no O35 H35A 0.999(16) . . no O35 H35B 1.001(11) . . no O39 H39A 1.000(8) . . no O39 H39B 1.000(15) . . no loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A _geom_hbond_publ_flag O9 H9A O7 1.000(13) 1.914(13) 2.791(8) 144.8(9) . yes O9 H9B O30 0.998(9) 1.717(8) 2.654(7) 154.8(8) 2_554 yes O14 H14A O41 1.000(19) 1.796(19) 2.757(8) 159.9(16) 2_465 yes O14 H14B O10 1.001(17) 1.905(16) 2.890(8) 167.5(15) . yes O16 H16A O21 1.000(13) 1.807(11) 2.756(9) 157.2(9) . yes O16 H16B O1 1.001(6) 2.505(8) 3.449(7) 157.0(10) 1_455 yes O16 H16B O34 1.001(6) 1.967(12) 2.776(7) 136.1(9) 1_455 yes O19 H19A O10 1.001(8) 1.873(11) 2.795(8) 151.7(10) 2_464 yes O19 H19B O3 1.004(9) 1.836(9) 2.765(5) 152.4(8) 1_455 yes O19 H19B O17 1.004(9) 2.493(13) 3.317(7) 139.1(13) 1_455 yes O25 H25A O3 1.001(9) 2.056(6) 2.923(7) 143.8(6) 1_455 yes O25 H25B O29 1.000(5) 2.097(5) 2.977(5) 145.7(8) 1_465 yes O26 H26A O34 0.998(11) 1.73(2) 2.664(6) 155(3) 1_455 yes O26 H26B O20 1.001(9) 1.878(8) 2.736(9) 141.9(7) 1_655 yes O26 H26B O27 1.001(9) 2.434(7) 3.306(8) 145.2(5) 1_655 yes O31 H31A O15 0.999(16) 2.569(14) 3.354(8) 135(2) . yes O31 H31A O28 0.999(16) 1.859(16) 2.758(7) 148.2(9) . yes O31 H31B O23 1.001(11) 1.660(9) 2.659(4) 175(5) . yes O35 H35A O28 0.999(16) 1.725(15) 2.700(9) 164.2(12) 2_565 yes O35 H35B O30 1.001(11) 1.787(16) 2.698(7) 149.6(12) 1_655 yes O36 H36A O5 0.999(3) 2.440(7) 3.397(6) 160.3(9) 1_655 yes O36 H36A O23 0.999(3) 2.257(10) 2.837(9) 115.7(8) 1_655 yes O36 H36B O12 1.00(2) 1.807(17) 2.729(9) 151.8(7) 1_655 yes O36 H36B O16 1.00(2) 2.386(14) 2.805(9) 104.3(9) . yes O37 H37A O21 1.000(6) 1.864(9) 2.811(7) 156.7(12) 2_464 yes O37 H37B O29 0.999(5) 1.815(9) 2.802(6) 169(2) 2_454 yes O39 H39A O7 1.000(8) 2.006(8) 2.856(5) 141.3(7) 1_455 yes O39 H39B O8 1.000(15) 2.42(3) 2.818(14) 103(2) 1_545 yes O39 H39B O41 1.000(15) 1.83(2) 2.789(7) 159.8(18) 1_445 yes O40 H40A O20 1.000(6) 1.679(8) 2.628(5) 156.8(9) 2_564 yes O40 H40B O12 1.000(8) 1.874(9) 2.816(6) 155.7(8) 2_564 yes O40 H40B O38 1.000(8) 2.571(10) 3.388(7) 138.7(11) 2_564 yes loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O4 Ti1 O1 S5 5.5(7) . . . . no O16 Ti1 O1 S5 92.3(6) . . . . no O32 Ti1 O1 S5 -94.1(7) . . . . no O36 Ti1 O1 S5 177.5(6) . . . . no O4 Ti1 O5 S1 -104.1(6) . . . . no O16 Ti1 O5 S1 167.6(5) . . . . no O32 Ti1 O5 S1 -6.1(7) . . . . no O36 Ti1 O5 S1 83.2(5) . . . . no O1 Ti1 O32 Ti2 49.8(19) . . . 1_655 no O4 Ti1 O32 Ti2 -49.9(19) . . . 1_655 no O5 Ti1 O32 Ti2 -139.0(19) . . . 1_655 no O36 Ti1 O32 Ti2 133.4(19) . . . 1_655 no O2 Ti2 O17 S1 -81.3(7) . . . . no O19 Ti2 O17 S1 98.1(6) . . . . no O40 Ti2 O17 S1 -174.5(6) . . . . no O32 Ti2 O17 S1 16.8(8) 1_455 . . . no O2 Ti2 O32 Ti1 -29(2) . . 1_455 1_455 no O17 Ti2 O32 Ti1 -126.2(19) . . 1_455 1_455 no O19 Ti2 O32 Ti1 151.3(19) . . 1_455 1_455 no O2 Ti2 O38 S2 -3.6(7) . . 2_464 2_464 no O19 Ti2 O38 S2 177.0(5) . . 2_464 2_464 no O40 Ti2 O38 S2 89.3(5) . . 2_464 2_464 no O2 Ti3 O42 S5 -104.5(7) . . 1_455 1_455 no O4 Ti3 O42 S5 -13.6(8) . . 1_455 1_455 no O9 Ti3 O42 S5 81.4(6) . . 1_455 1_455 no O37 Ti3 O42 S5 169.0(6) . . 1_455 1_455 no O2 Ti3 O11 S2 11.1(7) . . 2_564 2_564 no O4 Ti3 O11 S2 -80.7(7) . . 2_564 2_564 no O9 Ti3 O11 S2 -176.7(6) . . 2_564 2_564 no O37 Ti3 O11 S2 96.8(6) . . 2_564 2_564 no O39 Ti4 O18 S4 -102.9(6) . . 1_545 1_545 no O26 Ti4 O27 S3 -90.3(7) . . . . no O39 Ti4 O27 S3 -178.4(6) . . . . no O26 Ti4 O24 Ti5 -159.5(15) . . . . no O27 Ti4 O24 Ti5 115.1(14) . . . . no O8 Ti4 O24 Ti5 19.8(16) 1_545 . . . no O18 Ti4 O24 Ti5 -76.4(14) 1_545 . . . no O24 Ti4 O27 S3 -8.9(8) . . . . no O18 Ti4 O27 S3 -154.1(7) 1_545 . . . no O24 Ti4 O18 S4 87.9(7) . . 1_545 1_545 no O8 Ti4 O27 S3 96.9(7) 1_545 . . . no O27 Ti4 O18 S4 -126.9(9) . . 1_545 1_545 no O26 Ti4 O18 S4 168.9(6) . . 1_545 1_545 no O33 Ti5 O6 S6 9.2(7) . . . . no O24 Ti5 O6 S6 109.3(7) . . . . no O14 Ti5 O6 S6 -168.4(6) . . . . no O14 Ti5 O13 S3 -89.0(6) . . 1_655 1_655 no O24 Ti5 O13 S3 -5.0(7) . . 1_655 1_655 no O35 Ti5 O6 S6 -84.4(6) . . . . no O6 Ti5 O24 Ti4 -42.6(15) . . . . no O14 Ti5 O24 Ti4 -122.6(14) . . . . no O33 Ti5 O24 Ti4 54.9(15) . . . . no O13 Ti5 O24 Ti4 151.4(14) 1_655 . . . no O35 Ti5 O13 S3 -172.6(6) . . 1_655 1_655 no O33 Ti5 O13 S3 93.6(7) . . 1_655 1_655 no O25 Ti6 O15 S4 -169.1(5) . . 1_455 1_455 no O8 Ti6 O15 S4 4.1(7) . . 1_455 1_455 no O8 Ti6 O22 S6 84.1(7) . . . 1_565 no O25 Ti6 O22 S6 -103.0(6) . . . 1_565 no O31 Ti6 O22 S6 173.5(6) . . . 1_565 no O33 Ti6 O22 S6 -14.9(7) 1_465 . . 1_565 no O31 Ti6 O15 S4 -85.9(5) . . 1_455 1_455 no O17 S1 O5 Ti1 78.6(5) . . . . no O23 S1 O5 Ti1 -166.2(4) . . . . no O3 S1 O5 Ti1 -38.9(6) . . . . no O5 S1 O17 Ti2 55.5(7) . . . . no O23 S1 O17 Ti2 -60.1(7) . . . . no O3 S1 O17 Ti2 175.0(5) . . . . no O12 S2 O11 Ti3 59.2(7) . . . 2_465 no O21 S2 O11 Ti3 -178.9(5) . . . 2_465 no O11 S2 O38 Ti2 -73.4(6) . . . 2_565 no O12 S2 O38 Ti2 168.5(4) . . . 2_565 no O38 S2 O11 Ti3 -58.6(7) . . . 2_465 no O21 S2 O38 Ti2 45.3(6) . . . 2_565 no O34 S5 O1 Ti1 -176.9(5) . . . . no O42 S5 O1 Ti1 64.1(6) . . . . no O7 S5 O1 Ti1 -54.8(6) . . . . no O7 S5 O42 Ti3 -159.1(5) . . . 1_655 no O34 S5 O42 Ti3 -37.0(7) . . . 1_655 no O1 S5 O42 Ti3 78.6(6) . . . 1_655 no O10 S3 O13 Ti5 176.4(5) . . . 1_455 no O20 S3 O13 Ti5 48.7(7) . . . 1_455 no O27 S3 O13 Ti5 -67.7(6) . . . 1_455 no O10 S3 O27 Ti4 49.2(7) . . . . no O13 S3 O27 Ti4 -68.1(7) . . . . no O20 S3 O27 Ti4 173.8(5) . . . . no O18 S4 O15 Ti6 -76.5(6) . . . 1_655 no O28 S4 O15 Ti6 168.0(5) . . . 1_655 no O41 S4 O15 Ti6 42.7(6) . . . 1_655 no O15 S4 O18 Ti4 -52.6(7) . . . 1_565 no O28 S4 O18 Ti4 61.7(6) . . . 1_565 no O41 S4 O18 Ti4 -173.5(5) . . . 1_565 no O29 S6 O6 Ti5 39.3(7) . . . . no O30 S6 O6 Ti5 165.2(5) . . . . no O22 S6 O6 Ti5 -77.4(6) 1_545 . . . no O6 S6 O22 Ti6 -58.4(7) . . 1_545 1_545 no O29 S6 O22 Ti6 -179.2(5) . . 1_545 1_545 no O30 S6 O22 Ti6 56.6(7) . . 1_545 1_545 no