# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' Co3TeO6 in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 982.40 _exptl_crystal_F_000 2172.00 _reflns_d_resolution_high 0.7968 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 14.8167 _cell_length_b 8.8509 _cell_length_c 10.3631 _cell_angle_alpha 90.000 _cell_angle_beta 94.900 _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 4 0 0 181.88 199.36 94.73 o 6 0 0 368564.09 371454.97 2117.98 o 8 0 0 12414.42 11175.65 521.00 o 10 0 0 2109.12 2345.74 73.89 o 3 1 0 159798.41 191824.63 6723.20 o 5 1 0 5568.97 5975.35 354.64 o 7 1 0 7451.32 7187.60 349.02 o 9 1 0 129524.66 124707.44 9364.55 o 11 1 0 955.70 1102.55 57.39 o 13 1 0 2688.82 3138.38 184.33 o 15 1 0 172602.53 172456.56 1144.38 o 0 2 0 41076.52 40659.23 926.74 o 2 2 0 20.36 98.35 19.98 o 4 2 0 394.73 404.60 22.05 o 6 2 0 26583.75 26177.65 679.50 o 8 2 0 622.75 674.67 62.94 o 10 2 0 3969.58 3770.28 178.42 o 12 2 0 52103.88 42116.53 567.78 o 14 2 0 3714.39 3459.69 197.08 o 16 2 0 23.58 114.94 126.38 o 18 2 0 14532.56 17819.49 312.20 o 1 3 0 0.02 98.89 20.73 o 3 3 0 382944.00 423652.13 11944.01 o 5 3 0 4264.86 4693.61 50.66 o 7 3 0 215.69 250.45 19.88 o 9 3 0 87240.39 85087.48 5736.47 o 11 3 0 10925.55 10540.60 672.77 o 13 3 0 8038.19 7264.56 1071.07 o 15 3 0 2830.91 3117.45 344.76 o 17 3 0 14726.35 15899.27 681.35 o 0 4 0 5311.37 4890.99 337.99 o 2 4 0 2180.33 2223.38 86.49 o 4 4 0 7159.30 6391.68 190.74 o 6 4 0 106667.96 111099.88 1592.28 o 8 4 0 32.51 73.26 18.13 o 10 4 0 18266.46 17037.20 799.70 o 12 4 0 177516.27 181400.73 11773.56 o 14 4 0 11.25 107.58 63.86 o 16 4 0 283.10 245.23 89.53 o 1 5 0 2154.21 2355.01 83.22 o 3 5 0 427630.59 442716.94 11408.05 o 5 5 0 419.10 408.88 26.06 o 7 5 0 1799.99 1754.73 43.17 o 9 5 0 156961.48 154487.22 5062.83 o 11 5 0 5590.17 5884.80 117.09 o 13 5 0 1647.74 1558.56 94.27 o 15 5 0 82440.74 78210.88 5526.50 o 0 6 0 795930.31 792472.06 19031.90 o 2 6 0 12204.08 12087.83 325.19 o 4 6 0 1174.54 1416.34 63.43 o 6 6 0 121923.77 120388.41 2124.36 o 8 6 0 12784.71 12441.32 274.76 o 10 6 0 469.92 466.07 63.29 o 12 6 0 72931.09 78827.60 3389.23 o 14 6 0 18814.99 19454.42 3049.15 o 1 7 0 315.64 429.59 41.33 o 3 7 0 35.71 163.07 40.55 o 5 7 0 3515.79 3523.03 98.27 o 7 7 0 905.69 907.99 52.84 o 9 7 0 17261.70 17764.21 329.52 o 11 7 0 51.99 99.80 51.34 o 13 7 0 130.40 163.05 90.60 o 0 8 0 138202.06 131873.05 3861.08 o 2 8 0 5122.14 5015.04 161.85 o 4 8 0 2496.60 2565.19 79.05 o 6 8 0 44386.42 42116.43 863.09 o 8 8 0 16.94 102.89 44.40 o 10 8 0 894.50 876.17 87.56 o 12 8 0 10555.69 11162.10 530.84 o 1 9 0 4.86 87.65 35.29 o 3 9 0 130137.59 130340.82 2150.76 o 5 9 0 4522.80 4355.02 81.81 o 7 9 0 4961.60 4657.07 183.08 o 9 9 0 93831.87 94913.34 1638.70 o 0 10 0 9738.50 10163.33 212.39 o 2 10 0 168.10 188.73 51.56 o 4 10 0 1263.48 1301.77 78.45 o 6 10 0 65977.98 64315.76 1706.01 o 8 10 0 168.37 251.56 89.69 o 1 11 0 54.77 117.36 67.29 o -13 1 1 99.84 109.23 83.74 o -11 1 1 164053.19 146715.83 12567.24 o -9 1 1 1790.39 1723.83 86.61 o -7 1 1 2359.38 2324.52 102.53 o -5 1 1 169377.09 200839.17 5254.13 o -3 1 1 2816.62 3207.71 89.21 o 3 1 1 13886.86 13542.95 1087.97 o 5 1 1 7308.86 7013.69 519.48 o 7 1 1 13424.41 11571.47 217.81 o 9 1 1 389.18 406.74 44.80 o 11 1 1 8838.10 8843.61 337.12 o 13 1 1 2396.04 2869.47 229.13 o 15 1 1 1041.39 1143.27 176.29 o 17 1 1 1398.38 1679.52 237.55 o -16 2 1 178.61 274.79 115.79 o -14 2 1 11151.80 11045.04 724.11 o -12 2 1 5720.83 5770.33 423.08 o -10 2 1 7139.50 6518.20 399.47 o -8 2 1 47347.85 47061.27 2627.39 o -6 2 1 1267.94 1451.30 36.78 o -4 2 1 593.61 750.23 25.10 o -2 2 1 47923.87 52576.62 1511.15 o 0 2 1 1357.97 1330.22 53.32 o 2 2 1 26.77 127.43 23.64 o 4 2 1 307606.97 339317.94 9751.46 o 6 2 1 3215.52 3325.65 118.36 o 8 2 1 8079.76 7813.02 319.25 o 10 2 1 115217.29 111719.16 6066.05 o 12 2 1 950.33 1082.29 80.14 o 14 2 1 3534.16 3480.81 149.48 o 16 2 1 1261.83 1268.26 134.71 o 18 2 1 13972.91 15641.85 277.79 o -17 3 1 1341.25 1509.59 155.13 o -15 3 1 617.13 527.65 189.20 o -13 3 1 264.84 337.13 113.02 o -11 3 1 760.41 1465.65 292.82 o -9 3 1 6.48 45.10 17.37 o -7 3 1 15.69 73.42 17.61 o -5 3 1 4393.97 4843.56 77.36 o -3 3 1 1091.54 1111.35 41.98 o -1 3 1 6642.56 6518.17 217.48 o 1 3 1 60762.05 63059.05 1378.41 o 3 3 1 4202.78 4072.06 97.09 o 5 3 1 4844.68 5135.97 96.22 o 7 3 1 67183.27 67530.24 1634.46 o 9 3 1 534.43 587.98 67.90 o 11 3 1 95.75 93.55 33.93 o 13 3 1 5236.60 4216.49 147.90 o 15 3 1 758.96 764.15 136.45 o 17 3 1 359.30 405.20 100.71 o -16 4 1 303.82 234.14 100.36 o -14 4 1 0.76 106.33 105.42 o -12 4 1 2118.72 2048.38 167.76 o -10 4 1 196.62 203.50 38.39 o -8 4 1 2077.55 2048.79 56.28 o -6 4 1 90.44 112.16 23.60 o -4 4 1 264.12 291.78 25.96 o -2 4 1 33271.05 31289.11 883.36 o 0 4 1 559.70 651.37 25.99 o 2 4 1 347.84 380.28 30.69 o 4 4 1 152461.69 149215.47 3375.08 o 6 4 1 1380.74 1365.66 37.77 o 8 4 1 4243.84 4209.27 136.53 o 10 4 1 57357.71 54868.79 2877.60 o 12 4 1 5706.36 6158.08 295.65 o 14 4 1 2.64 59.79 59.17 o 16 4 1 7780.93 7019.53 190.41 o -15 5 1 4079.11 3950.20 301.04 o -13 5 1 5.89 63.03 50.61 o -11 5 1 53109.93 51025.02 3197.03 o -9 5 1 6036.39 6259.07 123.32 o -7 5 1 529.79 532.44 29.36 o -5 5 1 32525.65 29873.74 425.45 o -3 5 1 6495.54 6430.23 143.07 o -1 5 1 3497.07 3352.91 126.74 o 1 5 1 65248.30 63144.83 1003.12 o 3 5 1 14000.54 13632.90 243.19 o 5 5 1 932.65 980.49 46.35 o 7 5 1 77846.59 78441.86 1518.30 o 9 5 1 1193.08 1262.02 76.70 o 11 5 1 522.06 534.06 55.42 o 13 5 1 8120.24 8545.05 370.27 o 15 5 1 1760.40 1776.75 186.06 o -14 6 1 40286.80 43854.17 609.42 o -12 6 1 15.26 88.24 67.08 o -10 6 1 2855.66 3003.02 75.55 o -8 6 1 67102.60 66274.58 765.11 o -6 6 1 2149.64 2143.81 50.08 o -4 6 1 279.25 298.19 30.41 o -2 6 1 28920.25 26728.77 749.52 o 0 6 1 440.73 481.10 41.06 o 2 6 1 1111.02 1212.53 49.27 o 4 6 1 6049.22 6231.67 134.72 o 6 6 1 5578.64 5952.14 115.75 o 8 6 1 4710.88 4303.68 122.45 o 10 6 1 117.16 202.23 67.24 o 12 6 1 307.11 364.44 76.91 o 14 6 1 1969.74 1975.77 308.09 o -13 7 1 5195.32 5335.26 257.03 o -11 7 1 8639.31 8811.72 475.39 o -9 7 1 3813.13 3751.44 90.49 o -7 7 1 3378.72 3308.39 64.52 o -5 7 1 3870.11 4179.07 83.82 o -3 7 1 6238.57 6260.90 151.18 o -1 7 1 428.52 467.11 39.60 o 1 7 1 11436.19 10527.30 304.94 o 3 7 1 0.00 90.08 29.46 o 5 7 1 5.94 60.46 28.06 o 7 7 1 569.37 605.55 51.59 o 9 7 1 2724.26 2681.40 96.74 o 11 7 1 50.74 71.05 56.38 o 13 7 1 539.31 883.84 167.05 o -12 8 1 1942.92 1893.97 106.41 o -10 8 1 3875.59 3939.35 100.33 o -8 8 1 53321.49 52586.98 566.07 o -6 8 1 289.66 320.31 51.51 o -4 8 1 1940.21 1947.71 55.33 o -2 8 1 1073.18 1056.21 48.74 o 0 8 1 880.06 961.94 47.92 o 2 8 1 10338.25 10115.05 248.78 o 4 8 1 10388.79 10426.38 216.16 o 6 8 1 45.71 116.86 42.70 o 8 8 1 7575.18 7386.10 272.91 o 10 8 1 10273.85 10579.63 194.21 o 12 8 1 563.93 369.11 79.89 o -9 9 1 119.69 190.75 68.97 o -7 9 1 714.60 664.82 67.12 o -5 9 1 167.81 169.56 42.72 o -3 9 1 2055.65 2087.93 65.22 o -1 9 1 591.89 683.34 63.32 o 1 9 1 38015.39 37213.61 754.68 o 3 9 1 1400.30 1228.11 66.12 o 5 9 1 378.81 405.90 64.71 o 7 9 1 62128.30 59086.11 1664.84 o 9 9 1 128.08 140.91 72.56 o -8 10 1 3388.86 3579.13 140.75 o -6 10 1 0.30 128.29 56.13 o -4 10 1 2619.64 2463.07 80.34 o -2 10 1 1016.02 1096.88 72.61 o 0 10 1 3178.66 3081.45 102.02 o 2 10 1 3057.95 3185.14 81.50 o 4 10 1 1302.26 1327.41 94.36 o 6 10 1 9029.99 9131.85 191.00 o -1 11 1 427.86 374.18 77.13 o 1 11 1 15956.21 17073.61 437.80 o -10 0 2 126162.51 125487.79 6130.12 o -8 0 2 12.93 61.37 49.41 o -6 0 2 14046.74 15629.86 149.09 o -4 0 2 653033.75 744097.19 20452.03 o -2 0 2 5820.73 7662.93 128.50 o 2 0 2 228594.09 253231.91 3322.94 o 4 0 2 62346.01 55016.80 2221.92 o 6 0 2 2847.42 2964.17 271.54 o 8 0 2 21502.39 20938.29 771.95 o 10 0 2 63806.28 64661.48 1683.31 o 12 0 2 34083.86 31393.40 1401.82 o 14 0 2 162.55 87.39 114.96 o 16 0 2 14209.79 15001.10 403.28 o 18 0 2 7290.25 7656.61 319.35 o -15 1 2 39.32 112.34 120.66 o -13 1 2 42358.43 43356.24 682.83 o -11 1 2 334.77 565.16 52.09 o -9 1 2 1.57 128.16 30.66 o -7 1 2 18445.24 19574.18 1005.95 o -5 1 2 3918.53 3725.44 152.33 o -3 1 2 11249.55 11345.21 323.47 o -1 1 2 44107.45 47092.24 1323.55 o 1 1 2 11847.21 12199.69 497.98 o 3 1 2 39313.78 39810.60 1998.89 o 5 1 2 118629.74 115498.49 6597.24 o 7 1 2 1182.96 1106.58 58.67 o 9 1 2 4688.58 4384.24 106.63 o 11 1 2 139181.28 125033.35 866.19 o 13 1 2 7825.04 8080.73 609.06 o 15 1 2 2479.36 2515.10 167.07 o 17 1 2 28189.89 32054.81 1601.76 o -14 2 2 38.75 284.11 97.99 o -12 2 2 6416.71 6269.21 448.95 o -10 2 2 219764.88 213426.83 9843.95 o -8 2 2 1017.20 1149.46 44.23 o -6 2 2 2096.00 2090.91 77.97 o -4 2 2 248944.59 268392.84 3432.77 o -2 2 2 22798.64 22106.01 562.31 o 0 2 2 43919.69 42663.88 1703.92 o 2 2 2 380986.28 394491.16 23454.96 o 4 2 2 9436.97 8492.28 456.07 o 6 2 2 40893.34 39687.56 2060.02 o 8 2 2 269561.34 281908.31 5192.41 o 10 2 2 44062.23 42989.58 1334.98 o 12 2 2 4954.57 5089.30 335.59 o 14 2 2 97883.09 84577.70 1853.59 o 16 2 2 21067.92 21569.45 915.89 o -15 3 2 3291.12 3258.30 388.31 o -13 3 2 136366.20 107550.13 9728.90 o -11 3 2 216.68 305.39 88.91 o -9 3 2 23253.67 23824.04 425.38 o -7 3 2 965108.31 1064164.75 26909.34 o -5 3 2 60886.48 63079.14 978.00 o -3 3 2 45356.15 50207.34 1533.92 o -1 3 2 684827.63 742744.56 26175.53 o 1 3 2 19427.88 16996.89 703.71 o 3 3 2 98917.34 101075.49 3120.10 o 5 3 2 391029.28 411864.47 15435.59 o 7 3 2 169730.52 164219.14 6070.68 o 9 3 2 595.72 649.86 48.54 o 11 3 2 16634.97 16084.69 558.31 o 13 3 2 50420.13 46605.82 3174.19 o 15 3 2 37570.72 32502.09 381.55 o 17 3 2 13346.70 13855.62 651.23 o -16 4 2 49851.98 53851.64 690.12 o -14 4 2 314.82 332.86 125.92 o -12 4 2 302.44 297.00 68.63 o -10 4 2 30189.40 30642.19 950.76 o -8 4 2 1842.81 2013.01 38.98 o -6 4 2 8526.83 8581.77 70.85 o -4 4 2 3588.47 3746.79 105.77 o -2 4 2 28859.09 27758.35 980.68 o 0 4 2 10383.27 9614.80 455.85 o 2 4 2 57354.16 56567.30 1070.40 o 4 4 2 424.70 424.57 25.40 o 6 4 2 22691.13 22086.44 699.87 o 8 4 2 185399.52 179856.31 7078.60 o 10 4 2 3951.45 3931.11 171.19 o 12 4 2 1823.74 1837.08 86.90 o 14 4 2 65080.50 59281.88 3884.53 o 16 4 2 7170.14 6416.06 344.02 o -15 5 2 954.76 865.87 193.69 o -13 5 2 15265.52 16895.70 217.18 o -11 5 2 39.53 104.79 49.05 o -9 5 2 4888.97 4935.26 127.82 o -7 5 2 62512.77 60780.71 374.98 o -5 5 2 222.92 275.38 30.73 o -3 5 2 1263.16 1196.13 40.53 o -1 5 2 50839.73 55317.94 3246.40 o 1 5 2 11.40 94.63 20.35 o 3 5 2 4015.45 4404.64 104.47 o 5 5 2 16052.54 16891.01 315.88 o 7 5 2 14665.50 13951.90 385.86 o 9 5 2 337.99 372.21 44.08 o 11 5 2 6580.98 7020.74 434.29 o 13 5 2 20634.64 21788.69 819.33 o 15 5 2 5555.82 6263.16 212.81 o -14 6 2 965.91 904.90 104.08 o -12 6 2 1832.02 2009.14 98.35 o -10 6 2 106497.92 112554.02 1628.62 o -8 6 2 97.01 123.51 30.80 o -6 6 2 7722.43 7539.34 115.57 o -4 6 2 297585.78 301501.94 8017.54 o -2 6 2 8842.17 8112.30 253.03 o 0 6 2 4295.30 4321.86 252.05 o 2 6 2 173239.41 174194.59 2714.86 o 4 6 2 32195.01 31759.13 588.60 o 6 6 2 7356.18 7780.97 180.06 o 8 6 2 8361.86 8690.38 349.34 o 10 6 2 21591.49 20634.95 1031.45 o 12 6 2 29229.32 29546.82 1143.52 o 14 6 2 7687.07 7908.39 392.69 o -13 7 2 67242.71 70109.88 3139.61 o -11 7 2 23.90 114.24 58.98 o -9 7 2 12.89 79.83 43.33 o -7 7 2 22685.87 22710.60 293.05 o -5 7 2 2995.61 2877.96 56.75 o -3 7 2 21303.95 19596.78 520.21 o -1 7 2 59110.61 56214.04 1788.38 o 1 7 2 6051.36 6479.26 187.89 o 3 7 2 20947.30 21055.50 456.11 o 5 7 2 131859.58 131975.11 3418.10 o 7 7 2 599.78 565.58 50.45 o 9 7 2 12713.81 12384.49 485.73 o 11 7 2 186531.13 188671.39 8996.46 o 13 7 2 5169.41 5510.78 377.68 o -12 8 2 890.60 969.00 116.21 o -10 8 2 131700.98 134442.59 891.40 o -8 8 2 1474.70 1390.98 85.31 o -6 8 2 4112.60 4162.29 85.94 o -4 8 2 249081.89 262343.19 3954.99 o -2 8 2 2016.25 1985.91 112.44 o 0 8 2 2328.33 2361.57 63.04 o 2 8 2 140093.94 137013.59 2579.57 o 4 8 2 17571.91 17211.37 391.13 o 6 8 2 1746.79 1674.97 73.15 o 8 8 2 46182.43 43664.98 1607.80 o 10 8 2 49855.52 49626.74 1643.79 o 12 8 2 4099.36 4446.59 155.47 o -9 9 2 943.42 863.23 95.22 o -7 9 2 98192.72 97745.77 1212.81 o -5 9 2 26842.60 26108.00 378.61 o -3 9 2 11121.06 11165.28 374.57 o -1 9 2 73038.29 69548.86 2206.65 o 1 9 2 16118.67 15670.16 323.14 o 3 9 2 7653.55 7735.17 137.88 o 5 9 2 68269.17 67881.36 1747.36 o 7 9 2 29847.63 29080.89 899.75 o 9 9 2 56.91 130.27 66.89 o -6 10 2 51.65 99.23 48.15 o -4 10 2 1108.57 1347.99 80.74 o -2 10 2 486.65 477.13 66.90 o 0 10 2 2053.94 2020.36 99.25 o 2 10 2 6666.26 7040.02 134.38 o 4 10 2 73.73 131.60 56.77 o 6 10 2 5369.57 5645.16 116.62 o -13 1 3 76.93 405.70 105.59 o -11 1 3 836.72 877.12 47.89 o -9 1 3 7024.31 6939.90 298.19 o -7 1 3 128.13 199.77 25.34 o -5 1 3 14566.25 15027.86 598.32 o -3 1 3 233505.77 247670.00 5759.08 o -1 1 3 278.74 608.64 51.03 o 1 1 3 11.01 208.25 32.31 o 3 1 3 295827.00 307357.63 12250.06 o 5 1 3 13225.31 12245.83 477.57 o 7 1 3 1170.46 1309.70 84.26 o 9 1 3 41311.48 41563.29 1285.23 o 11 1 3 31880.33 32479.01 727.81 o 13 1 3 400.44 497.21 77.58 o 15 1 3 1179.29 1147.74 199.44 o 17 1 3 13010.69 13030.05 604.47 o -14 2 3 1605.41 1679.89 182.43 o -12 2 3 76372.17 68661.27 1813.87 o -10 2 3 2842.20 2791.83 119.39 o -8 2 3 2423.04 2541.14 60.50 o -6 2 3 1979.60 2211.43 150.47 o -4 2 3 22701.46 21379.22 592.68 o -2 2 3 82.28 155.23 21.31 o 0 2 3 92188.13 85703.92 4536.45 o 2 2 3 27705.37 27017.89 1863.17 o 4 2 3 13035.25 11650.09 686.55 o 6 2 3 19879.68 18714.00 896.46 o 8 2 3 287.36 306.85 31.49 o 10 2 3 9703.49 9227.33 358.32 o 12 2 3 11136.94 10804.42 541.94 o 14 2 3 16061.98 16229.49 1474.68 o 16 2 3 1008.65 1023.33 123.75 o -15 3 3 16688.90 17238.13 378.11 o -13 3 3 62.79 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