#------------------------------------------------------------------------------ #$Date: 2024-02-27 04:59:28 +0200 (Tue, 27 Feb 2024) $ #$Revision: 289963 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/31/23/2312395.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2312395 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 17.1883 _cell_length_b 17.1883 _cell_length_c 9.1123 _exptl_crystal_F_000 988.00 _reflns_d_resolution_high 0.8389 _cod_data_source_file yd3039Isup2.hkl _cod_data_source_block I _shelx_title ' PtTFP in I4/m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 438.68 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-y, x, z' '-x, -y, z' 'y, -x, z' 'x+1/2, y+1/2, z+1/2' '-y+1/2, x+1/2, z+1/2' '-x+1/2, -y+1/2, z+1/2' 'y+1/2, -x+1/2, z+1/2' '-x, -y, -z' 'y, -x, -z' 'x, y, -z' '-y, x, -z' '-x+1/2, -y+1/2, -z+1/2' 'y+1/2, -x+1/2, -z+1/2' 'x+1/2, y+1/2, -z+1/2' '-y+1/2, x+1/2, -z+1/2' 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 1 1 0 18582.36 19014.85 172.49 o 0 2 0 8072.40 9657.50 88.74 o 2 2 0 11936.39 13772.51 126.69 o -1 3 0 20262.67 20643.46 188.31 o 1 3 0 16890.85 17264.65 202.26 o 3 3 0 719.77 806.40 24.57 o -2 4 0 105214.11 112435.38 1278.09 o 0 4 0 16140.67 17415.86 161.80 o 2 4 0 57900.09 60160.29 527.32 o 4 4 0 2644.84 2346.80 36.00 o -3 5 0 20233.65 20941.47 226.88 o -1 5 0 3945.89 4187.93 59.39 o 1 5 0 20148.25 19640.95 202.87 o 3 5 0 6853.59 6788.63 66.55 o 5 5 0 19875.43 20248.00 316.14 o -4 6 0 4721.76 4637.83 63.07 o -2 6 0 4351.34 4032.13 61.43 o 0 6 0 11649.01 10801.55 122.41 o 2 6 0 12168.36 12495.25 165.25 o 4 6 0 26721.93 27265.82 253.53 o 6 6 0 8780.48 8160.84 88.36 o -5 7 0 2334.81 2673.48 44.94 o -3 7 0 15683.33 15503.14 172.72 o -1 7 0 16440.27 17497.29 247.03 o 1 7 0 15558.43 16198.04 179.00 o 3 7 0 7075.27 7222.43 75.64 o 5 7 0 19809.77 20347.27 192.44 o 7 7 0 17546.52 18465.44 184.96 o -6 8 0 10440.96 11031.10 122.98 o -4 8 0 23110.38 22953.07 359.61 o -2 8 0 195.82 215.83 22.37 o 0 8 0 29481.05 30625.62 330.28 o 2 8 0 9761.44 9915.37 124.85 o 4 8 0 13709.61 14160.55 137.63 o 6 8 0 8243.02 8529.43 159.76 o 8 8 0 4518.05 4353.82 58.49 o -7 9 0 13692.31 12747.28 216.08 o -5 9 0 11500.30 12386.99 143.95 o -3 9 0 5309.15 5626.38 80.90 o -1 9 0 4408.40 4099.23 61.32 o 1 9 0 10400.27 10699.68 125.17 o 3 9 0 12424.61 12190.91 241.50 o 5 9 0 2315.09 2139.89 42.31 o 7 9 0 2903.00 2783.56 51.37 o 9 9 0 2910.82 3047.93 64.89 o -8 10 0 4852.95 4722.07 72.15 o -6 10 0 6798.04 7253.34 94.67 o -4 10 0 4921.81 5117.47 77.76 o -2 10 0 16215.89 16649.29 187.49 o 0 10 0 8181.72 8831.91 168.04 o 2 10 0 3176.04 2963.31 57.51 o 4 10 0 2962.50 2882.06 51.36 o 6 10 0 15525.23 15197.64 174.38 o 8 10 0 2532.71 2743.49 62.95 o 10 10 0 5505.69 5697.86 142.27 o -9 11 0 4193.47 4326.52 221.80 o -7 11 0 1966.23 2075.71 56.25 o -5 11 0 14446.73 15669.37 192.60 o -3 11 0 13357.52 13477.93 231.73 o -1 11 0 4844.17 4992.51 72.56 o 1 11 0 12449.37 12823.02 149.66 o 3 11 0 3394.61 3280.43 55.15 o 5 11 0 13103.53 13308.75 155.89 o 7 11 0 8301.16 8472.08 174.34 o 9 11 0 3177.40 3119.50 212.59 o 11 11 0 5833.66 5863.96 109.62 o -10 12 0 5423.19 5689.63 220.81 o -8 12 0 1461.94 1548.84 72.68 o -6 12 0 25584.46 26994.64 429.44 o -4 12 0 2256.41 2265.91 53.38 o -2 12 0 7765.55 7725.65 100.41 o 0 12 0 1694.45 1550.99 47.43 o 2 12 0 16725.70 16599.79 203.78 o 4 12 0 7681.23 7977.35 352.43 o 6 12 0 2273.49 2235.85 62.27 o 8 12 0 983.64 1082.56 58.30 o 10 12 0 5233.41 5174.22 101.08 o 12 12 0 2329.75 2465.19 359.39 o -11 13 0 2258.19 2494.87 358.44 o -9 13 0 2684.92 2695.57 142.29 o -7 13 0 10204.23 10158.64 166.64 o -5 13 0 3005.61 3102.47 77.80 o -3 13 0 4652.42 4746.22 75.17 o -1 13 0 2323.44 2286.27 54.18 o 1 13 0 8171.49 8701.47 251.76 o 3 13 0 2931.49 3001.16 66.24 o 5 13 0 7144.62 7343.35 108.28 o 7 13 0 913.25 1026.25 57.88 o 9 13 0 1691.00 2013.48 74.70 o 11 13 0 7727.78 8461.17 236.90 o 13 13 0 3764.20 4026.48 207.87 o -12 14 0 3418.25 3165.91 183.47 o -10 14 0 5801.33 6655.89 357.63 o -8 14 0 1041.80 881.88 231.32 o -6 14 0 7388.37 8222.94 364.51 o -4 14 0 2436.86 2474.76 75.05 o -2 14 0 5604.78 6265.15 156.87 o 0 14 0 1333.68 1345.88 57.93 o 2 14 0 943.15 976.31 57.34 o 4 14 0 3601.29 3726.51 76.60 o 6 14 0 4663.97 4792.97 88.39 o 8 14 0 2938.97 3435.00 226.21 o 10 14 0 4540.47 4847.46 222.23 o 12 14 0 3581.49 3298.87 222.57 o 14 14 0 2069.62 2420.56 301.48 o 14 14 0 1877.24 1457.21 389.42 o -13 15 0 1941.53 2198.68 297.86 o -11 15 0 3876.50 3746.16 265.37 o -9 15 0 2341.49 2945.17 268.92 o -7 15 0 1945.20 2715.08 245.25 o -5 15 0 2446.98 2421.03 166.18 o -3 15 0 4166.31 4375.65 102.17 o -1 15 0 4306.14 4257.48 98.87 o 1 15 0 1141.45 1197.74 72.23 o 3 15 0 3800.17 3781.96 78.72 o 5 15 0 4750.57 4819.44 90.10 o 7 15 0 5956.29 6021.86 231.01 o 9 15 0 4546.16 4747.65 114.93 o 11 15 0 1549.24 1454.37 291.28 o 13 15 0 1806.17 1824.73 402.94 o -12 16 0 1845.51 2089.14 182.23 o -10 16 0 1505.24 1842.95 266.36 o -8 16 0 4625.41 4671.16 193.31 o -6 16 0 2001.30 2109.68 277.94 o -4 16 0 1381.31 1524.27 90.52 o -2 16 0 5400.76 5450.98 115.79 o 0 16 0 4899.31 5034.72 110.74 o 2 16 0 1596.66 1626.37 65.18 o 4 16 0 3236.16 3323.89 79.43 o 6 16 0 3369.78 3322.27 82.59 o 8 16 0 2449.23 2370.55 93.59 o 10 16 0 1107.12 1106.25 77.47 o 12 16 0 2418.92 2306.73 211.56 o -11 17 0 1174.76 964.17 170.78 o -9 17 0 2899.83 2700.51 398.51 o -9 17 0 3027.83 3190.52 315.12 o -7 17 0 1231.64 1157.66 270.63 o -5 17 0 6683.78 6985.51 344.01 o -3 17 0 1532.15 1725.23 105.72 o -1 17 0 8148.59 8954.67 447.33 o 1 17 0 3320.05 3793.32 359.61 o 3 17 0 3809.08 3719.27 90.97 o 5 17 0 3130.25 3145.27 82.52 o 7 17 0 2492.91 2630.92 88.36 o 9 17 0 1385.94 1403.00 92.80 o 11 17 0 2658.74 2937.93 212.57 o -8 18 0 1910.43 2391.41 258.86 o -6 18 0 2162.15 2152.62 122.09 o -4 18 0 3496.59 4099.34 260.08 o -2 18 0 3877.34 3864.52 235.91 o 0 18 0 1002.47 1062.57 100.49 o 2 18 0 2945.57 2920.58 85.95 o 4 18 0 2278.01 2187.38 83.06 o 6 18 0 1834.01 1871.93 84.46 o 8 18 0 2707.21 3003.87 223.77 o -7 19 0 1092.22 1174.99 254.13 o -5 19 0 2362.10 2489.95 302.33 o -3 19 0 1194.76 1248.43 103.85 o -1 19 0 3324.46 3465.27 238.69 o 1 19 0 1507.44 1355.23 84.61 o 3 19 0 1378.04 1263.92 74.75 o 5 19 0 2968.33 3388.11 232.18 o 7 19 0 3336.06 3554.16 336.62 o -4 20 0 1178.27 1330.06 111.27 o -2 20 0 1556.64 1582.52 119.11 o 0 20 0 2332.48 2351.56 386.22 o 2 20 0 1870.68 2066.10 249.37 o 4 20 0 681.70 503.53 65.48 o 0 1 1 43127.98 43467.00 222.06 o -1 2 1 48838.89 49047.84 372.65 o 1 2 1 672.32 576.84 12.01 o -2 3 1 8037.90 8130.47 57.97 o 0 3 1 379.95 375.51 12.54 o 2 3 1 5521.52 5354.36 36.51 o -3 4 1 1563.70 1604.18 18.55 o -1 4 1 1269.50 1154.90 17.48 o 1 4 1 16332.25 16041.14 117.44 o 3 4 1 27968.21 28534.12 275.40 o -4 5 1 3193.38 2957.46 27.49 o -2 5 1 29210.76 30994.45 216.71 o 0 5 1 27573.80 27976.03 267.82 o 2 5 1 13699.07 13403.84 97.39 o 4 5 1 12479.36 12339.35 86.45 o -5 6 1 4496.19 3824.43 40.51 o -3 6 1 27232.38 27760.75 301.94 o -1 6 1 9837.64 9884.34 75.66 o 1 6 1 10738.26 11287.56 85.63 o 3 6 1 18486.31 18318.78 125.38 o 5 6 1 17371.89 18049.78 130.19 o -6 7 1 16081.08 15899.93 181.80 o -4 7 1 5021.58 4417.58 46.75 o -2 7 1 3453.47 3450.76 37.20 o 0 7 1 14459.49 15060.97 122.59 o 2 7 1 13854.60 13720.62 100.63 o 4 7 1 21027.50 21601.04 259.45 o 6 7 1 5108.86 5271.11 47.02 o -7 8 1 5095.80 5156.08 49.47 o -5 8 1 7081.33 7005.79 60.63 o -3 8 1 214.21 187.99 18.46 o -1 8 1 10849.87 10678.65 90.62 o 1 8 1 22580.94 24087.20 279.79 o 3 8 1 9423.79 9370.85 72.67 o 5 8 1 7502.71 6922.44 56.27 o 7 8 1 8636.83 8733.98 70.19 o -8 9 1 8940.24 9087.21 250.80 o -6 9 1 3697.09 4015.32 43.44 o -4 9 1 16166.84 17012.12 130.73 o -2 9 1 15978.45 16293.37 189.01 o 0 9 1 11059.97 11158.21 91.81 o 2 9 1 9936.85 9909.48 83.42 o 4 9 1 4626.32 4569.89 43.77 o 6 9 1 13537.97 13203.39 464.74 o 8 9 1 4595.95 4160.81 75.63 o -9 10 1 3486.55 3606.56 55.64 o -7 10 1 7381.04 7478.25 357.04 o -5 10 1 23019.36 24322.05 272.37 o -3 10 1 4615.36 4450.43 48.99 o -1 10 1 11821.15 12616.61 103.25 o 1 10 1 4517.98 4372.77 48.10 o 3 10 1 4103.85 3936.27 38.73 o 5 10 1 12356.51 12428.71 192.57 o 7 10 1 3878.86 3983.64 48.52 o 9 10 1 2515.51 2580.38 45.50 o -10 11 1 2848.46 3058.41 60.84 o -8 11 1 6054.42 6091.63 105.86 o -6 11 1 9657.80 9897.48 90.50 o -4 11 1 7591.51 8063.71 74.80 o -2 11 1 4700.56 4525.53 50.02 o 0 11 1 7211.01 7224.87 66.29 o 2 11 1 12980.87 14038.58 240.34 o 4 11 1 3226.98 2955.12 37.42 o 6 11 1 7459.94 7425.81 71.75 o 8 11 1 1741.66 1661.76 41.40 o 10 11 1 4968.85 5142.12 251.46 o -11 12 1 4596.21 4642.63 111.83 o -9 12 1 2596.65 2364.65 256.57 o -9 12 1 3179.07 3134.31 349.69 o -7 12 1 6969.02 6867.40 208.51 o -5 12 1 6716.58 6731.77 71.41 o -3 12 1 4727.18 4831.81 55.81 o -1 12 1 4574.33 4494.33 106.17 o 1 12 1 4321.53 4458.54 49.99 o 3 12 1 9218.17 9242.00 82.14 o 5 12 1 6127.00 6188.38 65.09 o 7 12 1 2785.65 2840.44 48.39 o 9 12 1 3667.72 3754.01 112.11 o 11 12 1 9982.33 10546.01 302.69 o -12 13 1 3588.37 3718.85 206.59 o -12 13 1 4000.91 4446.61 288.31 o -10 13 1 2404.32 2595.88 165.47 o -8 13 1 5218.38 5463.03 306.11 o -8 13 1 5543.11 6363.13 328.60 o -6 13 1 10000.54 10572.59 447.40 o -4 13 1 6163.62 6684.68 132.85 o -2 13 1 3360.89 3489.90 49.93 o 0 13 1 3774.17 3831.37 49.36 o 2 13 1 4198.05 4161.32 52.93 o 4 13 1 8219.28 8335.00 83.11 o 6 13 1 4903.70 5348.57 309.55 o 8 13 1 1105.96 1581.40 263.79 o 10 13 1 5455.87 6238.38 349.54 o 10 13 1 6844.26 6765.91 394.25 o 12 13 1 3653.93 3562.30 285.07 o -13 14 1 2033.14 2140.53 183.17 o -11 14 1 4412.94 4532.69 216.90 o -11 14 1 5446.76 5174.14 314.46 o -9 14 1 1374.14 1797.92 241.86 o -7 14 1 7264.83 7664.66 133.62 o -5 14 1 2508.61 2468.97 62.32 o -3 14 1 1637.53 1782.54 43.06 o -1 14 1 3086.77 3033.27 49.79 o 1 14 1 1299.74 1267.06 41.11 o 3 14 1 3112.06 3006.11 49.19 o 5 14 1 2062.25 2168.68 47.27 o 7 14 1 3884.95 4024.28 59.40 o 9 14 1 1731.48 1824.84 55.87 o 11 14 1 3059.95 3106.45 267.83 o 13 14 1 2677.43 2865.68 151.86 o -12 15 1 2629.76 2755.41 284.47 o -12 15 1 2804.79 3218.87 288.02 o -10 15 1 4015.78 4225.28 126.78 o -8 15 1 2864.94 3211.61 243.01 o -8 15 1 2550.14 2588.78 269.61 o -6 15 1 1117.05 1430.11 249.71 o -4 15 1 4854.52 5160.46 303.88 o -2 15 1 3924.88 3761.70 62.15 o 0 15 1 4460.85 4701.24 155.05 o 2 15 1 847.48 915.88 38.04 o 4 15 1 3948.46 4110.80 58.78 o 6 15 1 3973.98 3897.13 59.65 o 8 15 1 3466.15 3303.07 64.18 o 10 15 1 3345.41 3583.14 206.10 o 12 15 1 2048.54 2069.49 196.33 o 12 15 1 2508.63 2274.20 270.98 o -11 16 1 2518.42 3065.02 233.43 o -11 16 1 2826.28 2501.67 320.64 o -11 16 1 2716.09 3021.18 288.18 o -9 16 1 1345.85 1175.10 290.92 o -9 16 1 1961.79 1953.27 184.25 o -7 16 1 2029.27 2189.80 263.14 o -7 16 1 2040.97 2219.62 265.09 o -5 16 1 2405.26 2676.22 374.87 o -3 16 1 4142.73 4596.22 144.71 o -1 16 1 6346.27 6430.88 101.84 o 1 16 1 1310.52 1426.06 60.07 o 3 16 1 3791.13 3965.26 61.71 o 5 16 1 4364.39 4270.92 62.96 o 7 16 1 4543.50 4481.42 354.23 o 9 16 1 3409.18 3618.08 321.12 o 9 16 1 3041.30 3252.24 215.73 o 11 16 1 2366.05 2362.58 208.98 o 11 16 1 2449.63 2413.40 348.58 o -10 17 1 1479.37 1850.39 258.06 o -10 17 1 1586.48 1281.57 259.46 o -10 17 1 1383.48 1552.50 400.24 o -8 17 1 2861.73 3326.41 284.23 o -8 17 1 3250.67 3317.57 298.89 o -6 17 1 3651.58 3750.78 149.10 o -4 17 1 4591.61 5439.48 319.85 o -2 17 1 2845.64 2917.53 74.85 o 0 17 1 6282.10 7463.05 375.34 o 2 17 1 3081.30 2976.57 57.23 o 4 17 1 3405.55 3199.28 60.08 o 6 17 1 3579.87 4089.07 243.40 o 6 17 1 3679.59 3577.53 305.39 o 8 17 1 3112.18 3225.33 223.28 o 10 17 1 1374.92 1349.28 201.41 o -9 18 1 3204.25 3363.23 160.19 o -7 18 1 2061.65 2491.12 285.07 o -7 18 1 2051.65 1397.06 268.08 o -5 18 1 2841.84 2982.06 423.89 o -5 18 1 3224.28 3158.72 308.21 o -3 18 1 3317.18 3337.69 222.38 o -3 18 1 2870.58 2832.87 311.78 o -1 18 1 2234.67 2360.22 74.05 o 1 18 1 3139.54 3720.48 375.43 o 3 18 1 2763.05 1989.61 298.26 o 3 18 1 2612.56 2649.31 237.50 o 5 18 1 2648.66 2695.75 317.41 o 7 18 1 2798.57 3137.44 226.51 o 9 18 1 1073.66 984.74 55.17 o -6 19 1 1893.35 2054.26 187.19 o -6 19 1 1980.61 2045.54 291.82 o -4 19 1 2353.86 2761.25 239.64 o -2 19 1 2615.97 2726.52 211.03 o 0 19 1 2332.84 2306.38 310.33 o 0 19 1 1991.76 1733.67 376.04 o 2 19 1 1056.49 1000.04 49.04 o 4 19 1 2834.19 3042.06 357.48 o 6 19 1 1890.22 1934.68 67.78 o -3 20 1 2247.93 2554.42 398.03 o -3 20 1 2190.37 2388.08 291.56 o -1 20 1 873.27 974.44 65.07 o 1 20 1 2409.25 1535.50 255.26 o 3 20 1 996.77 1106.48 51.73 o 0 0 2 192440.22 201765.56 6360.16 o 1 1 2 52363.55 54366.79 1606.27 o 0 2 2 26668.01 27353.38 165.96 o 2 2 2 1000.06 1212.89 71.97 o -1 3 2 541.66 -98.20 98.20 o 1 3 2 41528.50 39042.89 595.87 o 3 3 2 12534.54 11744.04 79.88 o -2 4 2 16013.15 15672.76 206.46 o 0 4 2 17138.95 17574.79 111.66 o 2 4 2 8111.11 8493.19 59.00 o 4 4 2 21465.62 21107.72 140.29 o -3 5 2 17146.80 16793.37 122.07 o -1 5 2 17982.93 17888.45 549.20 o 1 5 2 7374.67 7542.19 54.99 o 3 5 2 7839.01 8026.87 209.91 o 5 5 2 8271.25 8134.35 140.67 o -4 6 2 4023.46 3973.53 165.72 o -2 6 2 5187.51 5295.18 53.01 o 0 6 2 8017.17 7963.73 66.45 o 2 6 2 15644.02 15045.61 504.74 o 4 6 2 13974.52 14449.25 103.61 o 6 6 2 6164.61 5935.81 45.50 o -5 7 2 5702.48 6266.80 307.85 o -3 7 2 4003.75 3814.58 39.53 o -1 7 2 7707.18 7527.40 171.73 o 1 7 2 21262.25 20847.04 159.19 o 3 7 2 14950.79 14973.28 104.96 o 5 7 2 17256.06 16842.50 120.31 o 7 7 2 9625.00 9729.08 157.49 o -6 8 2 13458.61 13176.63 478.97 o -4 8 2 9529.38 8553.92 145.56 o -2 8 2 8015.45 7538.59 325.30 o 0 8 2 10705.89 10858.25 85.03 o 2 8 2 11621.39 11345.63 81.90 o 4 8 2 13026.20 12974.87 438.36 o 6 8 2 13825.49 13349.23 190.04 o 8 8 2 3686.20 3726.41 44.45 o -7 9 2 13016.01 12690.60 166.33 o -5 9 2 7231.28 6629.20 320.63 o -3 9 2 13312.42 12738.82 388.10 o -1 9 2 4744.02 4861.63 52.25 o 1 9 2 11839.97 11915.14 105.74 o 3 9 2 1119.05 1213.36 26.75 o 5 9 2 6589.59 6239.18 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