# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' Rb2Al2B2O7 in P21/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 304.50 _exptl_crystal_F_000 664.00 _reflns_d_resolution_high 0.7096 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 8.9010 _cell_length_b 7.5390 _cell_length_c 11.9050 _cell_angle_alpha 90.000 _cell_angle_beta 103.970 _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 2 0 0 8672.17 8117.20 273.54 o 3 0 0 473.73 482.94 29.79 o 4 0 0 26692.50 26844.12 968.85 o 5 0 0 2665.74 2652.98 89.38 o 6 0 0 5503.86 5457.02 185.92 o 7 0 0 123.54 82.25 30.17 o 8 0 0 3916.81 3797.14 178.88 o 9 0 0 2161.36 2122.41 117.54 o 10 0 0 2945.28 2757.01 155.16 o 11 0 0 525.54 538.89 49.69 o 12 0 0 1383.42 1501.45 102.01 o 1 1 0 3.37 23.71 5.37 o 2 1 0 3784.86 3709.93 86.59 o 3 1 0 466.12 527.89 12.63 o 4 1 0 27999.01 26683.20 811.43 o 5 1 0 322.45 331.05 14.19 o 6 1 0 12707.44 12289.14 336.05 o 7 1 0 508.02 490.36 20.58 o 8 1 0 4783.40 4732.63 210.11 o 9 1 0 933.56 971.68 39.12 o 10 1 0 2436.21 2488.38 146.70 o 11 1 0 58.88 -48.56 80.93 o 12 1 0 29.14 -119.29 119.29 o 0 2 0 1179.27 1467.60 36.07 o 1 2 0 534.61 642.25 14.92 o 2 2 0 4549.24 4723.44 114.93 o 3 2 0 1506.98 1761.17 76.16 o 4 2 0 13.50 50.46 15.28 o 5 2 0 10.26 -26.63 36.72 o 6 2 0 286.70 259.98 17.96 o 7 2 0 417.30 403.15 28.26 o 8 2 0 3.42 -57.50 57.50 o 9 2 0 14.96 -55.03 66.31 o 10 2 0 349.53 360.66 32.33 o 11 2 0 16.20 35.87 52.55 o 1 3 0 36.94 59.46 15.01 o 2 3 0 510.82 509.44 12.86 o 3 3 0 35.15 1.09 31.92 o 4 3 0 9045.87 8978.99 321.85 o 5 3 0 98.59 86.05 26.05 o 6 3 0 3470.51 3554.35 72.88 o 7 3 0 188.83 236.71 22.42 o 8 3 0 1032.92 1066.11 28.84 o 9 3 0 994.25 943.57 41.67 o 10 3 0 904.78 958.27 36.53 o 11 3 0 3.41 29.02 49.65 o 0 4 0 36518.81 37351.07 1252.00 o 1 4 0 200.84 238.57 13.03 o 2 4 0 16909.74 17335.01 346.11 o 3 4 0 47.19 10.15 36.33 o 4 4 0 1541.99 1577.79 67.38 o 5 4 0 617.13 651.32 23.36 o 6 4 0 1666.14 1738.20 92.76 o 7 4 0 12.62 -17.20 54.26 o 8 4 0 1715.43 1743.11 47.64 o 9 4 0 703.42 736.91 41.95 o 10 4 0 3324.42 3261.59 100.04 o 11 4 0 206.42 229.92 89.35 o 1 5 0 116.77 116.05 17.88 o 2 5 0 2459.21 2602.68 92.78 o 3 5 0 1.87 -2.28 45.48 o 4 5 0 9709.53 9714.90 115.99 o 5 5 0 642.23 587.48 43.20 o 6 5 0 9939.42 9857.74 276.41 o 7 5 0 245.68 282.83 29.53 o 8 5 0 3097.83 3096.14 103.87 o 9 5 0 43.85 70.25 59.61 o 10 5 0 936.05 1038.84 42.74 o 0 6 0 3045.28 2978.22 97.97 o 1 6 0 9.31 24.89 41.96 o 2 6 0 2405.29 2416.29 49.07 o 3 6 0 974.86 992.46 35.98 o 4 6 0 2403.69 2324.08 52.59 o 5 6 0 130.99 75.14 67.41 o 6 6 0 196.23 243.00 71.75 o 7 6 0 0.14 -84.06 84.06 o 8 6 0 37.26 -1.22 84.68 o 9 6 0 107.93 124.22 50.99 o 10 6 0 293.66 222.78 57.09 o 1 7 0 111.15 139.24 44.62 o 2 7 0 14.06 -71.83 71.83 o 3 7 0 67.24 61.27 40.65 o 4 7 0 687.80 750.19 30.05 o 5 7 0 896.72 959.38 36.55 o 6 7 0 163.04 223.65 77.34 o 7 7 0 19.66 39.33 88.38 o 8 7 0 4.00 39.20 103.42 o 9 7 0 21.64 -26.69 103.85 o 0 8 0 3964.16 4119.72 140.34 o 1 8 0 382.00 406.80 54.46 o 2 8 0 3396.26 3324.61 69.43 o 3 8 0 1600.86 1581.79 36.79 o 4 8 0 153.90 129.01 40.08 o 5 8 0 175.84 219.97 44.03 o 6 8 0 200.63 153.15 47.24 o 7 8 0 90.49 -30.61 105.40 o 8 8 0 205.01 102.44 120.41 o 1 9 0 466.16 467.48 34.74 o 2 9 0 852.74 895.70 37.31 o 3 9 0 22.76 -72.09 88.17 o 4 9 0 1313.76 1383.27 46.10 o 5 9 0 3.78 47.63 95.96 o 6 9 0 3399.54 3686.37 127.77 o 0 10 0 560.30 670.59 56.48 o 1 10 0 156.14 180.75 39.29 o 2 10 0 1548.05 1521.32 46.06 o 3 10 0 409.11 435.55 72.14 o 4 10 0 532.26 557.48 60.23 o -12 1 1 5.35 -131.07 131.07 o -11 1 1 136.12 119.95 52.19 o -10 1 1 108.23 52.46 73.01 o -9 1 1 1034.90 995.71 113.51 o -8 1 1 157.33 95.56 42.57 o -7 1 1 843.22 906.04 86.07 o -6 1 1 1.55 -3.30 52.32 o -5 1 1 6536.17 5940.45 360.82 o -4 1 1 1491.42 1680.93 181.05 o -3 1 1 43432.21 44066.57 3024.47 o -2 1 1 192.30 219.71 9.72 o -1 1 1 654.20 619.85 18.21 o 0 1 1 9.87 12.29 9.97 o 1 1 1 2981.35 3033.99 40.13 o 2 1 1 55.44 80.15 10.08 o 3 1 1 1258.11 1205.32 41.52 o 4 1 1 304.70 336.88 27.68 o 5 1 1 17011.64 16050.06 784.75 o 6 1 1 699.16 713.30 39.10 o 7 1 1 1882.22 1861.55 57.98 o 8 1 1 8.62 23.99 78.60 o 9 1 1 3900.31 3637.99 385.99 o 10 1 1 108.48 274.52 79.54 o 11 1 1 1387.34 1484.46 59.25 o -12 2 1 380.60 417.98 74.45 o -11 2 1 1884.22 1985.86 280.08 o -10 2 1 586.57 618.16 44.85 o -9 2 1 8607.85 8168.76 596.88 o -8 2 1 163.12 177.69 45.57 o -7 2 1 7200.73 6893.70 316.34 o -6 2 1 4.86 -8.13 55.52 o -5 2 1 61.77 102.69 19.54 o -4 2 1 138.90 162.20 19.70 o -3 2 1 184.05 244.82 14.77 o -2 2 1 27.22 94.26 13.84 o -1 2 1 33963.80 36720.50 983.19 o 0 2 1 1.00 4.95 23.46 o 1 2 1 60755.30 65004.63 1220.12 o 2 2 1 1419.55 1591.80 42.25 o 3 2 1 29456.79 30083.37 226.63 o 4 2 1 2265.46 2375.19 66.14 o 5 2 1 14563.51 14459.21 164.56 o 6 2 1 750.16 728.66 28.56 o 7 2 1 7611.41 7520.16 334.82 o 8 2 1 520.07 517.50 36.52 o 9 2 1 228.51 172.31 59.02 o 10 2 1 962.53 1027.91 51.61 o 11 2 1 483.55 429.64 55.82 o -11 3 1 6.20 -47.15 125.02 o -10 3 1 76.13 82.08 107.64 o -9 3 1 878.99 765.84 129.29 o -8 3 1 55.70 -76.87 87.01 o -7 3 1 2131.82 1994.23 141.79 o -6 3 1 479.10 407.52 28.51 o -5 3 1 23753.45 22417.71 1471.12 o -4 3 1 66.15 -35.42 57.18 o -3 3 1 15442.32 14674.86 1006.12 o -2 3 1 670.44 697.09 22.59 o -1 3 1 29626.71 31634.68 1367.35 o 0 3 1 3795.83 3945.70 112.91 o 1 3 1 1220.30 1020.13 33.58 o 2 3 1 744.00 765.43 30.91 o 3 3 1 566.75 564.50 19.84 o 4 3 1 1179.42 1196.75 39.81 o 5 3 1 3835.88 3689.87 103.34 o 6 3 1 2101.00 2024.39 63.70 o 7 3 1 7929.24 8240.91 461.52 o 8 3 1 5.24 40.01 71.92 o 9 3 1 1384.95 1361.60 49.81 o 10 3 1 32.40 92.89 116.73 o 11 3 1 2060.78 2107.44 114.45 o -11 4 1 418.37 305.23 125.84 o -10 4 1 726.54 770.24 61.37 o -9 4 1 711.21 656.08 72.53 o -8 4 1 28.24 36.59 47.80 o -7 4 1 105.88 265.68 101.57 o -6 4 1 1076.46 992.26 71.67 o -5 4 1 395.89 408.90 77.44 o -4 4 1 780.21 759.38 35.66 o -3 4 1 116.59 131.90 22.70 o -2 4 1 7.56 28.40 44.47 o -1 4 1 2606.19 2618.97 91.06 o 0 4 1 1221.42 1279.72 41.72 o 1 4 1 25.26 66.29 17.48 o 2 4 1 31.84 27.45 45.08 o 3 4 1 5075.78 5194.95 196.32 o 4 4 1 1017.60 1010.07 35.49 o 5 4 1 123.70 97.34 37.71 o 6 4 1 418.43 405.17 32.50 o 7 4 1 9.08 -88.33 88.33 o 8 4 1 663.32 725.01 43.23 o 9 4 1 302.00 353.21 47.48 o 10 4 1 7.24 -0.85 125.97 o 11 4 1 475.84 645.19 88.08 o -10 5 1 38.47 47.18 65.41 o -9 5 1 328.57 469.80 95.28 o -8 5 1 1227.36 1261.74 81.02 o -7 5 1 11.26 -102.65 107.55 o -6 5 1 745.23 724.00 76.10 o -5 5 1 908.71 865.81 72.36 o -4 5 1 50.73 -23.31 76.05 o -3 5 1 11172.09 11185.98 553.70 o -2 5 1 374.48 384.48 25.48 o -1 5 1 153.96 91.67 95.44 o 0 5 1 469.75 541.73 23.90 o 1 5 1 2173.96 2054.16 54.53 o 2 5 1 264.95 249.27 24.28 o 3 5 1 1193.15 1185.60 58.99 o 4 5 1 265.40 253.44 29.18 o 5 5 1 1536.65 1616.92 51.24 o 6 5 1 1183.38 1219.89 41.51 o 7 5 1 642.72 695.87 83.02 o 8 5 1 64.91 29.35 62.95 o 9 5 1 56.22 1.98 121.60 o 10 5 1 70.98 83.45 64.29 o -10 6 1 0.77 114.33 150.43 o -9 6 1 4825.28 4762.09 504.94 o -8 6 1 894.08 925.13 80.48 o -7 6 1 3264.73 3263.92 412.65 o -6 6 1 448.20 361.42 62.92 o -5 6 1 561.50 719.91 44.12 o -4 6 1 519.92 515.51 37.05 o -3 6 1 513.64 543.38 33.12 o -2 6 1 166.05 158.35 73.38 o -1 6 1 2390.11 2457.03 66.68 o 0 6 1 1078.22 1085.36 37.63 o 1 6 1 14426.61 14343.93 546.28 o 2 6 1 24.98 -38.50 70.11 o 3 6 1 4849.98 4837.85 311.38 o 4 6 1 3.81 50.39 78.67 o 5 6 1 5592.35 5751.34 259.52 o 6 6 1 122.82 128.77 51.69 o 7 6 1 1814.35 1829.39 58.91 o 8 6 1 26.52 -83.81 118.75 o 9 6 1 1.67 -5.69 132.53 o -9 7 1 48.20 -96.50 172.80 o -8 7 1 95.52 -2.80 228.19 o -7 7 1 1479.43 1418.80 140.85 o -6 7 1 834.85 922.72 82.72 o -5 7 1 7214.42 7152.64 464.23 o -4 7 1 380.91 498.34 148.10 o -3 7 1 7827.33 7637.44 275.07 o -2 7 1 101.67 68.95 86.75 o -1 7 1 6345.90 6372.99 144.67 o 0 7 1 1110.07 1133.90 39.68 o 1 7 1 2783.37 2760.30 78.70 o 2 7 1 394.93 374.21 35.36 o 3 7 1 46.25 70.39 43.71 o 4 7 1 344.49 258.97 107.02 o 5 7 1 1084.05 1199.16 46.24 o 6 7 1 342.23 329.94 263.18 o 7 7 1 2587.80 2786.94 89.46 o 8 7 1 88.10 49.01 94.30 o -8 8 1 24.30 -91.81 197.19 o -7 8 1 212.12 279.98 175.45 o -6 8 1 18.72 -104.15 138.81 o -5 8 1 322.92 426.23 85.82 o -4 8 1 41.48 71.72 60.48 o -3 8 1 510.43 478.26 44.61 o -2 8 1 258.31 275.99 127.06 o -1 8 1 697.66 707.61 56.39 o 0 8 1 53.20 49.95 77.55 o 1 8 1 1049.93 1045.39 43.90 o 2 8 1 122.65 51.04 101.68 o 3 8 1 4302.74 4356.49 126.14 o 4 8 1 844.48 810.52 48.62 o 5 8 1 496.13 502.68 50.60 o 6 8 1 43.20 89.64 72.25 o 7 8 1 538.01 555.11 58.90 o -6 9 1 0.59 -99.57 255.47 o -5 9 1 30.36 -93.41 142.88 o -4 9 1 243.63 182.17 68.21 o -3 9 1 453.96 417.98 51.85 o -2 9 1 106.93 2.00 120.46 o -1 9 1 53.16 113.21 92.24 o 0 9 1 25.47 123.95 71.42 o 1 9 1 89.22 -45.19 114.46 o 2 9 1 152.26 75.24 97.00 o 3 9 1 43.73 128.64 65.18 o 4 9 1 94.66 77.50 79.51 o 5 9 1 62.43 76.77 94.96 o 6 9 1 346.48 458.23 67.71 o -4 10 1 29.17 -107.42 231.57 o -3 10 1 29.59 114.79 68.52 o -2 10 1 390.30 391.87 165.96 o -1 10 1 259.30 299.46 55.56 o 0 10 1 332.87 279.15 56.42 o 1 10 1 1712.40 1920.97 70.35 o 2 10 1 15.83 -64.41 134.18 o 3 10 1 1383.35 1405.82 65.40 o -12 0 2 338.71 303.77 202.75 o -11 0 2 1139.94 1271.46 91.87 o -10 0 2 805.47 924.85 60.32 o -9 0 2 946.79 902.33 112.82 o -8 0 2 12972.09 12250.99 689.59 o -7 0 2 312.05 286.99 40.49 o -6 0 2 19415.72 19389.99 1015.33 o -5 0 2 241.87 269.63 49.27 o -4 0 2 7444.67 7118.04 368.16 o -3 0 2 715.83 807.03 49.89 o -2 0 2 12036.95 12416.47 373.40 o -1 0 2 398.65 664.29 18.14 o 1 0 2 295.33 347.32 11.61 o 2 0 2 42456.16 38043.71 1699.92 o 3 0 2 312.60 236.71 14.88 o 4 0 2 5162.84 4632.30 187.13 o 5 0 2 84.28 108.38 20.71 o 6 0 2 21092.06 19530.18 1020.88 o 7 0 2 1184.46 1126.09 51.37 o 8 0 2 6805.72 7035.77 240.48 o 9 0 2 128.63 141.28 67.97 o 10 0 2 411.69 477.97 64.30 o 11 0 2 2166.66 2175.56 179.35 o -12 1 2 1721.36 1680.57 213.91 o -11 1 2 3.08 -14.65 113.61 o -10 1 2 947.04 851.93 46.16 o -9 1 2 20.29 13.50 84.46 o -8 1 2 167.68 148.63 112.78 o -7 1 2 1166.45 1150.73 48.20 o -6 1 2 40.87 56.90 21.38 o -5 1 2 139.20 162.92 43.07 o -4 1 2 6095.88 5943.84 85.20 o -3 1 2 513.92 647.49 33.79 o -2 1 2 43771.91 43119.74 1827.13 o -1 1 2 344.70 365.86 16.42 o 0 1 2 2480.54 2315.15 45.30 o 1 1 2 575.54 551.03 17.25 o 2 1 2 33407.98 32796.97 664.69 o 3 1 2 1671.07 1684.28 50.03 o 4 1 2 3190.97 3013.78 126.35 o 5 1 2 30.20 87.38 28.13 o 6 1 2 927.89 899.20 105.90 o 7 1 2 2000.25 1949.60 61.56 o 8 1 2 282.72 269.57 45.14 o 9 1 2 11.91 38.44 53.55 o 10 1 2 1311.72 1297.76 174.06 o 11 1 2 4.60 51.51 129.60 o -12 2 2 0.66 35.19 133.57 o -11 2 2 62.42 -22.61 103.84 o -10 2 2 303.64 336.31 42.80 o -9 2 2 124.43 192.43 102.10 o -8 2 2 10.09 30.05 51.03 o -7 2 2 231.53 268.26 172.08 o -6 2 2 759.76 726.64 58.18 o -5 2 2 40.50 -4.92 47.41 o -4 2 2 44.98 59.78 15.70 o -3 2 2 1340.86 1417.36 46.54 o -2 2 2 1079.83 1221.05 97.29 o -1 2 2 154.80 187.40 20.00 o 0 2 2 203.23 376.04 17.28 o 1 2 2 0.31 14.23 33.81 o 2 2 2 583.14 700.48 35.33 o 3 2 2 217.28 235.25 16.32 o 4 2 2 1543.35 1507.30 50.70 o 5 2 2 260.32 272.40 23.52 o 6 2 2 122.65 148.30 26.52 o 7 2 2 60.68 97.88 30.43 o 8 2 2 567.97 532.33 50.24 o 9 2 2 70.43 86.89 69.12 o 10 2 2 11.25 -45.10 118.92 o 11 2 2 23.03 -134.86 134.86 o -11 3 2 24.68 59.42 122.46 o -10 3 2 513.64 488.17 91.28 o -9 3 2 138.26 186.24 70.59 o -8 3 2 4.21 -10.51 78.70 o -7 3 2 117.72 36.95 51.59 o -6 3 2 1053.67 1043.60 79.77 o -5 3 2 667.24 619.94 69.14 o -4 3 2 7539.88 7398.67 522.73 o -3 3 2 6.25 34.53 32.45 o -2 3 2 12489.53 12091.42 315.78 o -1 3 2 4575.95 5065.42 320.07 o 0 3 2 2141.61 2201.55 52.39 o 1 3 2 189.36 242.53 15.12 o 2 3 2 9904.70 9620.26 113.27 o 3 3 2 318.63 378.51 19.65 o 4 3 2 2132.83 2057.98 60.25 o 5 3 2 71.99 62.41 35.35 o 6 3 2 2587.70 2495.44 70.97 o 7 3 2 750.36 793.79 58.01 o 8 3 2 113.34 147.27 39.06 o 9 3 2 239.80 248.55 45.22 o 10 3 2 776.10 904.29 113.29 o 11 3 2 9.37 -39.65 201.79 o -11 4 2 365.71 444.15 107.21 o -10 4 2 1628.38 1579.86 277.00 o -9 4 2 162.42 189.47 51.29 o -8 4 2 8005.34 7593.94 548.73 o -7 4 2 2.65 -81.02 81.02 o -6 4 2 14738.67 13543.56 1029.56 o -5 4 2 5.41 -60.92 70.43 o -4 4 2 4656.77 4754.68 182.37 o -3 4 2 45.36 94.11 30.48 o -2 4 2 8005.39 7610.22 245.24 o -1 4 2 13.80 34.91 45.75 o 0 4 2 517.80 500.67 19.57 o 1 4 2 966.00 906.74 29.92 o 2 4 2 12560.01 12265.77 143.40 o 3 4 2 1891.80 1898.70 78.17 o 4 4 2 11035.93 11185.06 154.94 o 5 4 2 304.97 291.11 29.32 o 6 4 2 7145.97 7136.37 218.16 o 7 4 2 23.12 -4.30 89.89 o 8 4 2 7416.82 7838.98 468.18 o 9 4 2 16.75 -81.79 116.83 o 10 4 2 310.13 305.71 55.09 o -11 5 2 262.40 270.41 57.08 o -10 5 2 298.43 336.06 52.58 o -9 5 2 101.09 37.84 66.41 o -8 5 2 269.01 237.05 104.60 o -7 5 2 669.72 650.92 191.35 o -6 5 2 625.31 603.69 60.28 o -5 5 2 927.54 967.77 99.30 o -4 5 2 7997.73 8050.95 203.67 o -3 5 2 1201.23 1169.92 69.59 o -2 5 2 18693.62 18668.16 699.35 o -1 5 2 5011.88 4979.48 103.38 o 0 5 2 14305.89 14041.59 368.41 o 1 5 2 187.73 217.61 23.31 o 2 5 2 15843.99 15546.42 405.85 o 3 5 2 585.97 579.60 28.65 o 4 5 2 2839.59 2883.97 84.64 o 5 5 2 1299.47 1307.75 42.28 o 6 5 2 119.33 166.02 178.09 o 7 5 2 1364.32 1355.90 48.00 o 8 5 2 901.72 1035.94 50.20 o 9 5 2 18.06 -14.09 127.11 o 10 5 2 625.87 747.81 93.44 o -10 6 2 465.17 409.50 144.52 o -9 6 2 159.94 85.44 132.31 o -8 6 2 844.12 798.38 102.09 o -7 6 2 1.70 -7.44 191.98 o -6 6 2 355.73 430.93 61.55 o -5 6 2 398.16 446.32 40.23 o -4 6 2 2012.60 2033.64 66.28 o -3 6 2 395.60 364.38 39.40 o -2 6 2 140.87 184.03 62.94 o -1 6 2 148.92 116.80 153.36 o 0 6 2 60.82 47.97 32.36 o 1 6 2 425.63 438.75 29.62 o 2 6 2 117.70 98.87 38.08 o 3 6 2 786.94 790.07 36.91 o 4 6 2 1699.37 1784.75 60.14 o 5 6 2 34.52 35.85 89.40 o 6 6 2 714.78 686.67 44.45 o 7 6 2 37.83 80.89 55.33 o 8 6 2 524.01 538.17 53.64 o 9 6 2 273.30 302.55 59.73 o -9 7 2 66.05 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