# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title 'Cu2CoTeO6' _shelx_refln_list_code 4 _shelx_F_calc_maximum 844.01 _exptl_crystal_F_000 1480.00 _reflns_d_resolution_high 0.6480 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'z, x, y' 'y, z, x' '-y, -z+1/2, x' 'z, -x, -y+1/2' '-y+1/2, z, -x' '-z, -x+1/2, y' '-z+1/2, x, -y' 'y, -z, -x+1/2' '-x, -y+1/2, z' 'x, -y, -z+1/2' '-x+1/2, y, -z' 'x+1/2, y+1/2, z+1/2' 'z+1/2, x+1/2, y+1/2' 'y+1/2, z+1/2, x+1/2' '-y+1/2, -z+1, x+1/2' 'z+1/2, -x+1/2, -y+1' '-y+1, z+1/2, -x+1/2' '-z+1/2, -x+1, y+1/2' '-z+1, x+1/2, -y+1/2' 'y+1/2, -z+1/2, -x+1' '-x+1/2, -y+1, z+1/2' 'x+1/2, -y+1/2, -z+1' '-x+1, y+1/2, -z+1/2' '-x, -y, -z' '-z, -x, -y' '-y, -z, -x' 'y, z-1/2, -x' '-z, x, y-1/2' 'y-1/2, -z, x' 'z, x-1/2, -y' 'z-1/2, -x, y' '-y, z, x-1/2' 'x, y-1/2, -z' '-x, y, z-1/2' 'x-1/2, -y, z' '-x+1/2, -y+1/2, -z+1/2' '-z+1/2, -x+1/2, -y+1/2' '-y+1/2, -z+1/2, -x+1/2' 'y+1/2, z, -x+1/2' '-z+1/2, x+1/2, y' 'y, -z+1/2, x+1/2' 'z+1/2, x, -y+1/2' 'z, -x+1/2, y+1/2' '-y+1/2, z+1/2, x' 'x+1/2, y, -z+1/2' '-x+1/2, y+1/2, z' 'x, -y+1/2, z+1/2' _cell_length_a 9.5677 _cell_length_b 9.5568 _cell_length_c 9.5677 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _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 0 0 2 51878.36 56796.62 1808.03 o 1 1 2 9325.47 9699.89 96.27 o 0 2 2 21177.04 21775.57 353.43 o 2 2 2 712356.25 738373.63 9424.97 o 2 1 3 2553.50 2606.68 23.83 o 1 2 3 100.33 332.75 10.79 o 2 3 3 24557.60 24240.48 199.80 o 0 0 4 363825.00 382096.19 5488.48 o 2 0 4 5942.38 6230.87 72.86 o 1 1 4 3421.06 3310.68 34.76 o 3 1 4 20271.38 19772.68 140.21 o 0 2 4 26168.24 26114.06 372.21 o 2 2 4 35234.95 33974.92 290.21 o 1 3 4 25396.90 25168.35 197.14 o 3 3 4 6995.48 6721.63 65.86 o 0 4 4 530089.25 547897.94 6070.31 o 2 4 4 27159.43 26609.11 201.41 o 4 4 4 216134.08 207633.03 1857.78 o 2 1 5 6533.07 6496.84 48.58 o 4 1 5 20307.05 19540.24 123.13 o 1 2 5 2334.44 2328.76 22.28 o 3 2 5 2262.91 2369.17 23.88 o 2 3 5 2835.58 2753.48 20.92 o 4 3 5 4163.81 4158.81 35.32 o 1 4 5 20046.63 19644.96 131.74 o 3 4 5 4001.37 3932.21 38.67 o 2 5 5 2522.34 2515.56 19.89 o 4 5 5 2181.55 2349.11 22.75 o 0 0 6 32502.56 32954.36 433.75 o 2 0 6 50256.79 50038.85 481.19 o 4 0 6 72836.23 70601.98 668.30 o 1 1 6 22095.43 22036.60 165.81 o 3 1 6 19980.14 19416.16 133.54 o 5 1 6 6725.69 6697.51 44.14 o 0 2 6 3471.65 3643.12 50.89 o 2 2 6 299309.97 290944.38 1689.82 o 4 2 6 6500.91 6534.84 48.02 o 1 3 6 14788.05 14345.74 126.39 o 3 3 6 6056.32 6001.25 45.67 o 5 3 6 10692.07 10509.88 75.73 o 0 4 6 29036.71 28461.99 365.71 o 2 4 6 42091.56 40670.44 323.69 o 4 4 6 22856.18 22484.85 120.28 o 1 5 6 4486.58 4584.81 43.28 o 3 5 6 15438.71 15278.40 122.66 o 5 5 6 12532.06 12354.17 75.19 o 0 6 6 8333.39 8171.59 89.33 o 2 6 6 136911.31 131938.16 809.59 o 4 6 6 22504.54 22553.67 157.82 o 6 6 6 78831.66 77596.34 601.35 o 2 1 7 495.44 570.40 15.42 o 4 1 7 4379.16 4440.57 31.60 o 6 1 7 10280.10 10040.78 60.54 o 1 2 7 12784.72 12658.06 87.26 o 3 2 7 1153.32 1117.19 18.58 o 5 2 7 674.38 723.69 21.21 o 2 3 7 1031.58 1088.88 18.20 o 4 3 7 5823.18 5849.71 54.15 o 6 3 7 9498.67 9639.08 61.79 o 1 4 7 4204.21 4211.19 39.09 o 3 4 7 5012.58 4888.91 33.86 o 5 4 7 4273.41 4317.58 45.97 o 2 5 7 3122.11 3137.28 24.58 o 4 5 7 5075.75 5028.27 31.39 o 6 5 7 3781.79 3864.79 36.68 o 1 6 7 3804.60 3941.81 37.32 o 3 6 7 17818.90 17615.07 100.66 o 5 6 7 4277.86 4351.54 36.62 o 2 7 7 4236.50 4338.92 42.23 o 4 7 7 4376.36 4397.64 36.37 o 6 7 7 2506.47 2495.83 44.47 o 0 0 8 225914.00 231933.41 2723.37 o 2 0 8 257.09 432.19 43.73 o 4 0 8 125757.18 120844.93 962.67 o 6 0 8 5199.44 5011.53 65.29 o 1 1 8 22071.66 22361.19 142.49 o 3 1 8 7590.27 7577.67 44.96 o 5 1 8 5273.83 5362.42 37.49 o 7 1 8 4532.55 4478.56 40.75 o 0 2 8 70357.30 69639.09 503.90 o 2 2 8 43015.54 42349.93 261.26 o 4 2 8 27497.70 26635.90 115.79 o 6 2 8 55984.67 54922.72 353.11 o 1 3 8 5355.16 5503.88 46.15 o 3 3 8 11915.09 12097.09 88.77 o 5 3 8 11852.92 11817.35 77.53 o 7 3 8 5895.76 5806.25 49.58 o 0 4 8 127699.57 122105.86 1481.28 o 2 4 8 1421.65 1468.78 23.70 o 4 4 8 94420.41 91159.52 784.15 o 6 4 8 9572.33 9528.69 68.80 o 1 5 8 5169.22 5128.08 51.36 o 3 5 8 8248.98 8172.89 66.61 o 5 5 8 11667.37 11684.09 89.49 o 7 5 8 4451.53 4544.96 45.32 o 0 6 8 40877.16 40006.05 512.06 o 2 6 8 20022.61 19385.83 129.43 o 4 6 8 56517.47 56165.71 305.60 o 6 6 8 23196.02 23565.94 167.77 o 1 7 8 9549.17 9564.45 74.43 o 3 7 8 6554.58 6512.98 48.56 o 5 7 8 3003.24 3036.76 45.34 o 7 7 8 2875.13 2899.72 56.62 o 0 8 8 48685.63 47396.85 613.37 o 2 8 8 12174.36 12194.11 98.60 o 4 8 8 46833.02 46093.26 329.64 o 6 8 8 10593.58 11095.09 76.27 o 8 8 8 11121.91 11255.93 152.33 o 2 1 9 619.82 662.35 26.19 o 4 1 9 1837.03 1929.19 32.66 o 6 1 9 10869.12 10792.32 66.24 o 8 1 9 7201.47 7201.49 78.73 o 1 2 9 2938.98 3036.69 29.73 o 3 2 9 415.82 432.46 25.70 o 5 2 9 9.31 96.63 21.96 o 7 2 9 902.07 899.58 37.44 o 2 3 9 1746.35 1810.53 29.08 o 4 3 9 5210.60 5121.21 40.04 o 6 3 9 2047.55 2026.55 37.87 o 8 3 9 3454.31 3442.56 48.27 o 1 4 9 2491.30 2603.51 30.22 o 3 4 9 3820.20 3915.28 36.95 o 5 4 9 5562.04 5671.92 45.81 o 7 4 9 2337.55 2439.55 47.11 o 2 5 9 1043.87 1016.47 30.53 o 4 5 9 6224.10 6256.36 60.88 o 6 5 9 2792.12 2768.29 45.63 o 8 5 9 2443.82 2410.46 59.85 o 1 6 9 4278.35 4209.89 37.09 o 3 6 9 3194.57 3282.96 43.63 o 5 6 9 3927.52 3900.28 49.19 o 7 6 9 2061.61 2026.81 54.37 o 2 7 9 634.52 609.78 35.49 o 4 7 9 1553.23 1572.68 45.25 o 6 7 9 4016.55 4219.51 57.58 o 8 7 9 2172.30 2184.04 66.74 o 1 8 9 5530.57 5642.79 64.23 o 3 8 9 4498.41 4596.32 52.77 o 5 8 9 2891.41 2852.78 56.82 o 7 8 9 1879.22 1919.49 61.31 o 2 9 9 2017.38 2049.71 50.74 o 4 9 9 726.43 689.91 47.78 o 6 9 9 2542.34 2537.81 85.61 o 0 0 10 39695.46 39954.08 399.05 o 2 0 10 41526.43 41048.79 350.09 o 4 0 10 49130.67 48376.63 480.06 o 6 0 10 31014.69 30792.05 288.43 o 8 0 10 61241.78 63797.12 703.35 o 1 1 10 3993.53 4194.74 45.35 o 3 1 10 6345.96 6411.26 47.25 o 5 1 10 6759.04 6767.48 48.06 o 7 1 10 4992.92 5137.37 57.44 o 9 1 10 956.84 927.01 53.33 o 0 2 10 100.73 194.99 34.61 o 2 2 10 84583.45 82328.55 501.66 o 4 2 10 269.28 300.00 28.37 o 6 2 10 48240.88 47355.46 309.95 o 8 2 10 4974.49 5023.18 56.61 o 1 3 10 5497.61 5463.04 39.51 o 3 3 10 8363.18 8402.61 58.83 o 5 3 10 2555.01 2611.64 42.06 o 7 3 10 1898.24 1902.22 48.70 o 9 3 10 2301.71 2262.56 58.21 o 0 4 10 38340.10 36819.29 299.84 o 2 4 10 57420.69 56450.15 323.52 o 4 4 10 34594.92 33965.55 177.35 o 6 4 10 19534.23 19657.26 116.37 o 8 4 10 33834.29 35010.62 345.50 o 1 5 10 10657.50 10572.43 80.96 o 3 5 10 1481.38 1470.27 41.25 o 5 5 10 1379.47 1286.03 43.14 o 7 5 10 4575.34 4661.01 61.27 o 9 5 10 3077.09 3058.69 122.25 o 0 6 10 1303.10 1220.05 56.41 o 2 6 10 48505.51 47600.32 308.98 o 4 6 10 3473.12 3676.00 54.01 o 6 6 10 22750.39 22590.17 161.83 o 8 6 10 7878.68 8388.96 183.23 o 1 7 10 3349.87 3303.51 50.54 o 3 7 10 3415.05 3416.00 55.50 o 5 7 10 2625.95 2577.02 57.86 o 7 7 10 3881.26 3747.86 81.79 o 0 8 10 8187.28 7982.22 122.09 o 2 8 10 46784.64 47784.59 428.57 o 4 8 10 16471.70 16973.49 172.87 o 6 8 10 33509.13 34754.68 532.83 o 1 9 10 729.93 731.72 53.57 o 3 9 10 5215.58 5386.14 69.82 o 5 9 10 5577.27 5488.37 133.92 o 0 10 10 4987.62 5127.10 129.50 o 2 10 10 16419.48 16078.94 232.63 o 2 1 11 4421.60 4511.69 43.31 o 4 1 11 2540.31 2679.47 45.25 o 6 1 11 1633.63 1572.35 54.40 o 8 1 11 2513.24 2570.77 63.79 o 1 2 11 9.11 79.67 26.94 o 3 2 11 3988.27 4014.82 42.86 o 5 2 11 672.21 650.41 38.63 o 7 2 11 53.74 115.71 42.31 o 9 2 11 401.71 423.80 123.72 o 2 3 11 104.57 146.61 28.35 o 4 3 11 3689.29 3749.93 48.16 o 6 3 11 5083.70 5141.75 60.58 o 8 3 11 2784.30 2714.43 66.33 o 1 4 11 2028.31 2024.53 42.80 o 3 4 11 1487.82 1442.16 45.31 o 5 4 11 1073.97 1077.03 46.33 o 7 4 11 1311.87 1360.09 61.13 o 2 5 11 7.29 87.70 30.59 o 4 5 11 1826.41 1835.76 53.96 o 6 5 11 3721.51 3712.84 63.25 o 8 5 11 2534.51 2599.53 364.67 o 1 6 11 5344.04 5534.95 58.53 o 3 6 11 1122.38 1089.76 50.24 o 5 6 11 3140.88 3172.01 64.71 o 7 6 11 3333.08 3108.30 157.41 o 2 7 11 661.39 614.13 47.82 o 4 7 11 1049.51 979.15 54.38 o 6 7 11 2372.79 2353.25 120.01 o 1 8 11 1866.98 1823.36 55.26 o 3 8 11 2049.55 2025.50 59.77 o 5 8 11 1587.47 1320.70 147.62 o 2 9 11 260.70 294.64 72.72 o 4 9 11 463.53 83.58 182.76 o 0 0 12 52185.32 51304.91 303.70 o 2 0 12 286.17 400.30 50.82 o 4 0 12 41437.00 41248.13 383.13 o 6 0 12 224.77 319.87 65.69 o 8 0 12 19868.31 19740.11 343.49 o 1 1 12 1469.49 1459.72 47.30 o 3 1 12 1443.98 1511.13 46.19 o 5 1 12 2559.22 2565.63 57.37 o 7 1 12 1718.45 1645.70 62.58 o 0 2 12 41338.67 41060.70 245.09 o 2 2 12 37557.16 37182.81 245.14 o 4 2 12 39270.80 39498.75 269.95 o 6 2 12 38813.99 39674.78 288.71 o 8 2 12 11910.14 10987.76 399.92 o 1 3 12 3734.98 3780.00 50.36 o 3 3 12 1627.05 1553.12 47.42 o 5 3 12 1042.55 1016.47 50.08 o 7 3 12 595.60 563.20 84.86 o 0 4 12 39208.17 38178.93 304.20 o 2 4 12 36.31 119.20 35.72 o 4 4 12 32723.53 32363.19 251.00 o 6 4 12 1601.14 1590.16 62.92 o 1 5 12 1996.02 1934.71 54.67 o 3 5 12 2164.59 2083.24 64.37 o 5 5 12 1735.80 1657.85 61.94 o 0 6 12 60555.87 61055.91 335.71 o 2 6 12 19992.01 19888.12 119.39 o 4 6 12 28362.52 29167.56 161.04 o 1 7 12 498.41 445.69 53.29 o 3 7 12 1539.44 1488.34 78.68 o 0 8 12 23581.69 23647.86 439.05 o 2 8 12 1487.37 1509.27 171.03 o 2 1 13 484.77 446.08 46.73 o 4 1 13 2884.99 2800.99 60.90 o 6 1 13 1913.75 1709.20 113.87 o 1 2 13 4.18 78.13 31.65 o 3 2 13 593.63 586.23 48.75 o 5 2 13 2279.87 2288.81 77.98 o 2 3 13 919.78 899.01 55.99 o 4 3 13 898.60 894.03 63.09 o 6 3 13 2098.96 1610.31 318.36 o 1 4 13 1986.63 2068.12 61.56 o 3 4 13 1489.49 1488.90 67.79 o 5 4 13 533.52 490.03 122.67 o 2 5 13 673.05 663.35 69.44 o 4 5 13 775.02 535.04 136.17 o 1 6 13 1401.81 1290.50 155.68 o 0 0 14 39554.26 39503.20 243.25 o 2 0 14 40123.14 39372.80 286.06 o 1 1 14 328.94 339.39 51.51 o 3 1 14 478.06 431.69 83.11 o 0 2 14 582.85 702.04 98.64 o 2 2 14 28743.56 28180.34 196.68 o 1 3 14 583.17 535.55 90.65 o 3 3 14 127.08 140.21 185.81 o 0 4 14 15518.40 15592.80 456.71 o