# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_II _audit_update_record ; 2008-10-09 # Formatted by publCIF ; _shelx_title ' Tetrabarium Hexatitanium Tetrasilicate Monohydrate in P2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 478.90 _exptl_crystal_F_000 1213.60 _reflns_d_resolution_high 0.7600 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' _cell_length_a 5.9060 _cell_length_b 16.7190 _cell_length_c 10.7240 _cell_angle_alpha 90.000 _cell_angle_beta 105.990 _cell_angle_gamma 90.000 _shelx_F_squared_multiplier 1.000 loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 7 0 -6 5503.68 4255.67 1721.62 o 5 0 -4 1740.64 2256.71 1080.49 o 3 0 -2 3792.89 4438.00 866.33 o 1 0 0 6931.69 8713.94 619.65 o 1 0 0 25976.34 26628.14 952.93 o 2 0 0 17745.09 21728.33 832.37 o 3 0 0 3595.18 3856.55 621.31 o 4 0 0 726.12 658.94 476.72 o 5 0 0 31746.50 32628.68 2190.49 o 6 0 0 48583.43 47147.11 2444.07 o 7 0 0 3566.11 2067.46 1771.02 o 0 1 0 0.44 -27.96 45.39 o 1 1 0 2228.19 2055.59 202.14 o 2 1 0 7.53 -13.61 195.86 o 3 1 0 1942.87 2375.36 393.00 o 4 1 0 126.07 465.51 325.33 o 5 1 0 4528.45 3750.25 891.65 o 6 1 0 81.79 573.29 1225.84 o 7 1 0 384.83 -468.54 1351.08 o 0 2 0 68.81 183.36 101.07 o 1 2 0 1437.96 1294.38 208.05 o 2 2 0 27986.34 35044.43 875.45 o 3 2 0 28.71 461.30 351.40 o 4 2 0 3850.07 5282.23 498.19 o 5 2 0 1780.78 1462.66 774.78 o 6 2 0 3544.47 3381.71 705.00 o 7 2 0 11.12 -866.10 1928.77 o 0 3 0 0.10 -165.86 165.86 o 1 3 0 7089.93 7377.05 377.70 o 2 3 0 14.74 -9.26 192.31 o 3 3 0 1781.83 2087.97 395.96 o 4 3 0 42.97 -1.99 392.57 o 5 3 0 10111.60 9695.41 890.87 o 6 3 0 2.50 -582.61 598.94 o 7 3 0 59.65 -337.79 1273.32 o 0 4 0 39041.94 34682.32 1174.80 o 1 4 0 48277.69 44799.38 1236.48 o 2 4 0 3559.62 3522.34 268.41 o 3 4 0 8616.34 10842.94 813.66 o 4 4 0 25878.34 28181.82 980.54 o 5 4 0 42966.94 44436.33 1787.26 o 6 4 0 17750.73 18050.39 1108.19 o 7 4 0 7091.14 6914.83 1538.43 o 0 5 0 16.17 -261.63 261.63 o 1 5 0 6486.09 6337.50 416.75 o 2 5 0 9.05 198.91 211.13 o 3 5 0 4547.92 5395.35 492.56 o 4 5 0 15.40 472.72 422.57 o 5 5 0 4124.82 2779.13 1496.26 o 6 5 0 9.58 -605.23 605.23 o 7 5 0 536.76 1283.05 1329.38 o 0 6 0 39615.10 40811.98 1423.72 o 1 6 0 273.99 180.73 301.77 o 2 6 0 2356.85 2805.18 292.49 o 3 6 0 399.19 696.11 443.62 o 4 6 0 1766.44 1605.96 474.87 o 5 6 0 4.61 -417.39 706.68 o 6 6 0 133.37 965.22 731.40 o 7 6 0 83.63 -790.42 1272.63 o 0 7 0 90.82 306.07 283.84 o 1 7 0 5512.06 5761.79 441.66 o 2 7 0 36.85 -284.32 284.32 o 3 7 0 1763.95 1347.30 438.52 o 4 7 0 5.09 -54.18 435.90 o 5 7 0 2882.69 2619.89 847.01 o 6 7 0 55.18 692.76 767.88 o 7 7 0 439.87 -1221.58 1276.79 o 0 8 0 44389.94 37817.27 1383.97 o 1 8 0 36323.24 33599.05 1774.81 o 2 8 0 79092.72 86570.55 2042.11 o 3 8 0 3453.99 3852.06 539.21 o 4 8 0 43552.93 43593.82 1370.67 o 5 8 0 21253.18 24049.39 3435.95 o 6 8 0 844.33 -126.48 869.74 o 0 9 0 71.09 -90.96 343.22 o 1 9 0 3111.88 3540.28 463.67 o 2 9 0 31.66 -183.25 312.60 o 3 9 0 932.67 1441.18 492.03 o 4 9 0 82.15 -48.73 466.91 o 5 9 0 2673.87 3244.19 905.49 o 6 9 0 49.30 75.42 1128.49 o 0 10 0 84755.40 92950.77 3074.21 o 1 10 0 32.65 -478.74 478.74 o 2 10 0 67.03 -66.46 382.01 o 3 10 0 873.22 600.28 632.02 o 4 10 0 3398.94 2440.34 642.97 o 5 10 0 306.86 317.87 920.57 o 6 10 0 3847.70 3472.88 986.75 o 0 11 0 394.34 671.99 999.68 o 1 11 0 3250.74 2573.66 522.65 o 2 11 0 327.19 967.43 374.57 o 3 11 0 2059.51 1518.40 585.43 o 4 11 0 31.68 -88.57 549.33 o 5 11 0 3829.11 3284.76 1056.39 o 6 11 0 90.52 -954.90 954.90 o 0 12 0 33610.31 32269.80 1357.42 o 1 12 0 31691.71 27315.73 1049.13 o 2 12 0 804.16 762.17 391.52 o 3 12 0 2408.90 2738.32 709.06 o 4 12 0 9083.54 8887.63 799.52 o 5 12 0 28058.66 29342.98 1810.26 o 6 12 0 16503.24 12680.87 1364.38 o 0 13 0 10.14 -323.47 612.51 o 1 13 0 4580.97 4457.12 657.38 o 2 13 0 29.76 -36.11 400.84 o 3 13 0 402.78 1182.37 724.85 o 4 13 0 101.20 71.96 642.32 o 5 13 0 5004.59 4768.47 1217.98 o 6 13 0 58.28 -478.37 1466.85 o 0 14 0 15469.91 14529.21 1305.90 o 1 14 0 1486.54 1075.12 881.67 o 2 14 0 4487.31 4553.38 666.01 o 3 14 0 134.51 1113.62 647.54 o 4 14 0 591.18 955.28 995.92 o 5 14 0 483.18 1356.98 1678.93 o 0 15 0 81.09 -651.29 1318.32 o 1 15 0 396.78 -252.88 751.14 o 2 15 0 16.46 560.60 517.61 o 3 15 0 402.42 2141.39 1203.82 o 4 15 0 101.44 -419.07 1033.26 o 5 15 0 2112.79 2492.30 1858.98 o 0 16 0 97916.50 90472.79 4073.51 o 1 16 0 6640.02 7079.71 1067.96 o 2 16 0 6548.23 6420.80 770.99 o 3 16 0 805.62 -1166.39 1603.15 o 4 16 0 2786.09 1487.90 1471.46 o 5 16 0 10103.34 10305.98 2339.46 o 0 17 0 83.11 1056.28 1172.03 o 1 17 0 1892.98 1945.10 907.04 o 2 17 0 9.61 -180.84 794.87 o 3 17 0 345.33 945.17 1456.34 o 4 17 0 15.62 -472.01 1168.33 o 0 18 0 893.31 3096.12 1001.31 o 1 18 0 415.01 256.45 1157.32 o 2 18 0 4329.04 5902.90 801.90 o 3 18 0 356.09 -357.92 1530.40 o 4 18 0 2932.93 3479.11 1492.38 o 0 19 0 184.00 812.40 972.85 o 1 19 0 1085.95 1401.53 906.53 o 2 19 0 81.14 872.58 789.64 o 3 19 0 698.00 -214.10 2133.86 o 0 20 0 1810.97 1323.24 1362.50 o 1 20 0 7359.70 7816.99 1296.88 o 2 20 0 863.84 2313.14 734.07 o 3 20 0 1143.25 89.01 1824.27 o 0 21 0 51.39 702.43 1152.07 o 1 21 0 985.44 850.12 1263.96 o 2 21 0 6.75 699.28 772.76 o -7 1 1 5864.97 6573.24 1275.02 o -6 1 1 9266.72 11114.28 888.18 o -5 1 1 246.15 -215.14 706.09 o -4 1 1 347.56 80.58 372.87 o -3 1 1 12933.30 17371.72 1280.82 o -2 1 1 78603.86 122637.98 2998.59 o -1 1 1 8276.98 9178.48 443.31 o 0 1 1 809.29 1120.23 127.51 o 1 1 1 3974.37 3782.62 311.64 o 2 1 1 22508.70 21860.05 603.30 o 3 1 1 19692.15 22281.63 811.79 o 4 1 1 38474.55 39415.21 1082.78 o 5 1 1 5556.09 7771.05 1035.26 o 6 1 1 1588.27 1690.49 723.50 o 7 1 1 991.42 -127.44 1556.67 o -7 2 1 264.38 -1080.89 1080.89 o -6 2 1 47.24 -91.96 547.62 o -5 2 1 28.04 -561.79 689.38 o -4 2 1 16.44 86.20 369.48 o -3 2 1 88.12 191.33 409.91 o -2 2 1 1.31 128.44 235.18 o -1 2 1 388.23 298.12 223.81 o 0 2 1 0.11 -114.71 114.71 o 1 2 1 46.59 61.97 211.76 o 2 2 1 21.11 -175.75 199.44 o 3 2 1 1171.44 969.43 403.07 o 4 2 1 19.30 905.60 475.37 o 5 2 1 113.97 859.16 683.68 o 6 2 1 26.65 98.44 695.00 o 7 2 1 17.55 -497.00 1579.51 o -7 3 1 12294.86 13548.00 2035.96 o -6 3 1 327.45 504.08 943.26 o -5 3 1 4251.23 5518.74 906.80 o -4 3 1 3947.36 5278.12 499.41 o -3 3 1 23165.67 27996.64 1008.34 o -2 3 1 88389.48 112751.83 2777.92 o -1 3 1 26296.80 22277.99 628.72 o 0 3 1 3527.72 4142.05 294.17 o 1 3 1 12709.67 14397.27 1340.37 o 2 3 1 824.12 1828.29 230.23 o 3 3 1 52025.05 53411.48 1586.25 o 4 3 1 8385.02 9704.48 543.82 o 5 3 1 3883.01 4542.61 777.41 o 6 3 1 8817.24 8967.74 1010.15 o 7 3 1 3202.69 3365.40 1513.48 o -7 4 1 6565.21 7312.70 1457.23 o -6 4 1 70.93 109.28 609.23 o -5 4 1 5247.38 5622.46 811.69 o -4 4 1 53.61 -393.08 393.08 o -3 4 1 6709.72 7146.86 711.49 o -2 4 1 2.06 -22.78 305.21 o -1 4 1 12982.99 12028.07 533.79 o 0 4 1 30.44 16.27 320.07 o 1 4 1 9086.27 9820.76 592.43 o 2 4 1 39.45 -195.74 195.74 o 3 4 1 20662.05 19187.02 835.57 o 4 4 1 27.79 398.30 344.82 o 5 4 1 525.56 -685.94 685.94 o 6 4 1 27.32 -597.23 659.67 o 7 4 1 4860.13 5379.17 1575.31 o -7 5 1 11487.06 9828.24 1519.02 o -6 5 1 4604.83 3752.53 726.86 o -5 5 1 1938.00 1781.50 776.84 o -4 5 1 41740.44 46742.76 1406.80 o -3 5 1 14237.48 18131.62 899.56 o -2 5 1 119574.80 167518.69 3715.59 o -1 5 1 24006.08 19149.17 1190.36 o 0 5 1 100412.77 117550.13 2899.22 o 1 5 1 16193.64 16766.12 1402.78 o 2 5 1 20148.14 19704.86 602.04 o 3 5 1 32400.70 30915.55 1376.29 o 4 5 1 9138.30 11257.15 575.74 o 5 5 1 3605.22 5490.92 991.22 o 6 5 1 958.97 1212.33 750.35 o 7 5 1 4510.39 4938.97 1538.11 o -7 6 1 207.61 -1082.91 1231.31 o -6 6 1 15.44 677.63 616.25 o -5 6 1 286.87 -95.58 841.00 o -4 6 1 161.92 1063.21 459.66 o -3 6 1 23.73 262.69 511.85 o -2 6 1 92.57 67.64 210.12 o -1 6 1 73.64 -343.16 343.16 o 0 6 1 109.40 -50.94 255.48 o 1 6 1 449.33 362.61 328.06 o 2 6 1 10.75 -59.63 233.74 o 3 6 1 163.44 571.14 460.89 o 4 6 1 22.69 -68.87 380.99 o 5 6 1 54.37 -866.06 1023.28 o 6 6 1 128.69 664.56 762.80 o 7 6 1 386.09 -137.70 1402.14 o -7 7 1 7230.82 5367.69 1487.18 o -6 7 1 20768.34 19516.24 1197.08 o -5 7 1 156.10 39.88 711.39 o -4 7 1 15444.17 19371.30 1006.35 o -3 7 1 13668.91 15868.94 750.41 o -2 7 1 7722.62 8629.99 428.87 o -1 7 1 20234.04 20103.65 829.48 o 0 7 1 33337.04 33917.63 985.60 o 1 7 1 1699.18 1811.78 384.57 o 2 7 1 68815.31 71701.53 1721.08 o 3 7 1 20077.78 19281.70 1194.34 o 4 7 1 5267.16 5167.82 765.05 o 5 7 1 9280.95 10025.71 1590.65 o 6 7 1 1077.11 1122.41 1419.92 o -7 8 1 3264.37 2456.46 1396.38 o -6 8 1 126.04 -649.61 677.11 o -5 8 1 1532.81 1933.05 843.23 o -4 8 1 14.83 -208.76 448.32 o -3 8 1 5695.25 6297.51 561.85 o -1 0 2 2983.07 2556.73 391.49 o -3 0 4 17506.46 16065.96 995.92 o -5 0 6 192.51 1195.03 1136.89 o -7 0 8 1640.34 1121.44 2353.72 o -2 8 1 51.81 -179.71 249.42 o -1 8 1 9724.87 9927.98 641.01 o 0 8 1 0.98 -78.35 287.45 o 1 8 1 2028.11 1920.22 404.81 o 2 8 1 107.04 -18.34 283.74 o 3 8 1 9187.88 10360.72 759.43 o 4 8 1 42.74 -432.28 432.28 o 5 8 1 1555.82 1089.88 848.34 o 6 8 1 16.44 -251.31 821.15 o -6 9 1 8896.57 8629.25 1377.14 o -5 9 1 29.01 -537.69 732.48 o -4 9 1 323.72 552.43 479.05 o -3 9 1 10966.18 12996.51 770.11 o -2 9 1 24302.53 22672.07 719.01 o -1 9 1 11579.50 12022.63 743.63 o 0 9 1 978.29 1696.82 355.31 o 1 9 1 566.06 -350.32 466.18 o 2 9 1 21303.71 21310.98 725.04 o 3 9 1 15778.99 16102.34 1484.68 o 4 9 1 21558.52 22898.45 1008.92 o 5 9 1 3553.56 3399.91 991.43 o 6 9 1 1122.45 1075.02 949.63 o -6 10 1 62.46 -61.12 829.73 o -5 10 1 335.98 -687.16 779.10 o -4 10 1 17.87 -281.91 527.15 o -3 10 1 30.52 -111.98 486.23 o -2 10 1 7.17 -182.03 315.15 o -1 10 1 93.41 -166.53 492.52 o 0 10 1 3.10 -360.63 360.63 o 1 10 1 637.45 757.21 521.41 o 2 10 1 27.49 157.66 329.07 o 3 10 1 29.58 -223.26 501.14 o 4 10 1 40.99 -519.50 609.10 o 5 10 1 229.73 -887.92 887.92 o 6 10 1 39.24 304.71 922.55 o 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25718.79 1059.08 o -1 13 1 16731.80 16748.82 1197.72 o 0 13 1 597.08 540.99 440.21 o 1 13 1 1610.07 1631.91 696.32 o 2 13 1 1148.06 398.19 444.34 o 3 13 1 23453.98 21073.96 1174.20 o 4 13 1 4349.46 3098.01 952.77 o 5 13 1 2061.26 2237.30 1504.21 o -5 14 1 103.29 -6.46 1271.20 o -4 14 1 26.39 -328.89 695.03 o -3 14 1 857.38 813.19 563.18 o -2 14 1 113.07 719.08 596.60 o -1 14 1 520.62 -126.28 844.74 o 0 14 1 5.55 -452.66 452.66 o 1 14 1 13.94 -656.00 656.00 o 2 14 1 1.74 -426.94 426.94 o 3 14 1 57.01 387.93 794.76 o 4 14 1 28.50 -510.74 869.80 o 5 14 1 295.31 1989.35 1569.58 o -5 15 1 205.21 -1728.92 1728.92 o -4 15 1 1505.71 1997.90 1013.12 o -3 15 1 2514.10 4530.37 1275.69 o -2 15 1 24814.01 26023.53 1284.63 o -1 15 1 1422.06 1045.14 791.29 o 0 15 1 4010.45 6256.67 750.04 o 1 15 1 833.70 1412.58 821.92 o 2 15 1 1438.92 1421.89 532.75 o 3 15 1 8610.49 8925.83 1026.14 o 4 15 1 14812.13 14412.28 1647.37 o 5 15 1 1561.08 2938.57 1861.94 o -5 16 1 836.35 2121.81 1873.51 o -4 16 1 273.03 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3372.82 982.99 o 2 19 1 348.31 1345.31 625.66 o 3 19 1 8005.61 8340.66 2101.33 o -3 20 1 1496.86 -93.45 1772.72 o -2 20 1 196.22 605.43 707.61 o -1 20 1 1971.49 2372.18 1109.20 o 0 20 1 43.64 419.55 743.60 o 1 20 1 1101.75 1400.84 1084.94 o 2 20 1 26.29 1051.31 1063.87 o -2 21 1 9594.39 8754.74 1027.39 o -1 21 1 3642.92 5547.23 1497.53 o 0 21 1 4169.88 4136.47 924.22 o 1 21 1 1103.09 1751.11 1265.08 o 2 21 1 1992.49 7031.68 1448.65 o -7 0 2 239.54 216.96 1506.11 o -6 0 2 8814.87 9891.59 1218.30 o -5 0 2 14168.52 16636.53 1711.66 o -3 0 2 14214.00 19522.32 1450.62 o -2 0 2 12869.43 17523.46 943.37 o -1 0 2 11179.44 5715.00 566.83 o 0 0 2 324.60 283.86 254.40 o 1 0 2 94003.86 84452.05 4523.17 o 2 0 2 229340.45 314039.34 9659.70 o 3 0 2 3938.86 3709.47 672.38 o 4 0 2 34183.96 33423.96 1375.16 o 5 0 2 4082.66 4672.32 1038.23 o 6 0 2 19114.37 21381.23 2443.67 o 7 0 2 10701.37 7343.44 2716.44 o -7 1 2 1019.11 1483.68 1051.01 o -6 1 2 38.17 -214.18 549.10 o -5 1 2 649.32 384.10 731.85 o -4 1 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