#------------------------------------------------------------------------------ #$Date: 2023-11-28 20:30:13 +0200 (Tue, 28 Nov 2023) $ #$Revision: 287836 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/4/35/08/4350822.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_4350822 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 8.6409 _cell_length_b 8.6409 _cell_length_c 20.1002 _exptl_crystal_F_000 756.00 _reflns_d_resolution_high 0.8204 _cod_data_source_file ada2452.fcf _cod_data_source_block ada2452 _shelx_title ' ada2452_a.res in P4(1)22' _shelx_refln_list_code 4 _shelx_f_calc_maximum 324.43 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z+1/2' '-y, x, z+1/4' 'y, -x, z+3/4' '-x, y, -z' 'x, -y, -z+1/2' 'y, x, -z+3/4' '-y, -x, -z+1/4' 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 1 0 105255.77 95946.17 551.43 o 0 2 0 92953.09 99694.14 565.00 o 1 2 0 2594.83 3254.25 21.82 o 2 2 0 1852.89 2011.01 29.10 o 0 3 0 76547.46 85458.48 492.69 o 1 3 0 4773.72 5224.63 35.14 o 2 3 0 5041.60 4854.81 36.04 o 3 3 0 5316.14 5093.45 57.35 o 0 4 0 40393.25 49201.29 313.51 o 1 4 0 16017.39 18541.56 100.42 o 2 4 0 7752.67 8962.17 60.56 o 3 4 0 5012.45 5727.90 46.40 o 4 4 0 5391.40 5996.61 76.88 o 0 5 0 3741.13 3751.21 43.71 o 1 5 0 161.79 246.16 9.76 o 2 5 0 160.05 139.38 9.61 o 3 5 0 81.16 72.65 8.68 o 4 5 0 188.48 175.43 12.82 o 5 5 0 98.48 88.44 6.24 o 0 6 0 289.64 400.18 20.01 o 1 6 0 153.56 228.51 11.42 o 2 6 0 99.59 135.87 11.01 o 3 6 0 119.38 85.61 4.10 o 4 6 0 14.82 14.60 3.32 o 5 6 0 86.14 76.31 4.37 o 6 6 0 14.06 10.52 4.92 o 0 7 0 49.18 48.00 4.48 o 1 7 0 279.30 275.88 5.41 o 2 7 0 191.33 236.46 5.26 o 3 7 0 129.38 126.88 4.59 o 4 7 0 20.42 20.66 3.22 o 5 7 0 28.45 25.43 3.34 o 6 7 0 6.72 5.38 2.75 o 7 7 0 1.64 1.21 3.06 o 0 8 0 637.89 742.46 12.69 o 1 8 0 1039.09 1034.12 9.73 o 2 8 0 818.26 856.07 9.35 o 3 8 0 612.19 620.41 8.49 o 4 8 0 174.88 156.76 4.67 o 5 8 0 100.53 86.86 3.71 o 6 8 0 28.72 21.17 2.46 o 0 9 0 347.49 563.28 10.20 o 1 9 0 619.65 750.22 8.17 o 2 9 0 431.85 565.46 7.33 o 3 9 0 210.85 286.24 5.08 o 4 9 0 73.72 75.91 2.89 o 5 9 0 8.55 6.43 2.00 o 0 10 0 686.58 1147.54 14.74 o 1 10 0 810.46 1126.39 10.24 o 2 10 0 669.87 892.73 9.52 o 3 10 0 393.94 457.22 5.98 o 0 1 1 1039.77 971.40 8.19 o 1 1 1 2144.71 2120.48 15.04 o -1 2 1 2052.41 2286.52 17.46 o 0 2 1 16690.92 18313.24 81.67 o 1 2 1 2330.23 3024.76 20.99 o 2 2 1 3923.53 3864.88 27.73 o -2 3 1 7085.91 7809.10 51.04 o -1 3 1 7601.93 8171.63 47.02 o 0 3 1 20596.64 23541.19 108.12 o 1 3 1 7926.07 8934.52 50.40 o 2 3 1 6369.21 6822.32 46.21 o 3 3 1 8486.70 7866.22 55.42 o -3 4 1 7540.88 8303.41 61.39 o -2 4 1 7636.00 8246.71 58.06 o -1 4 1 11042.17 12533.32 69.86 o 0 4 1 20057.44 24012.45 115.47 o 1 4 1 10722.16 11755.36 66.97 o 2 4 1 6972.82 7265.65 52.29 o 3 4 1 6774.24 7509.75 57.68 o 4 4 1 7366.63 7046.17 58.92 o -4 5 1 1831.94 1755.09 34.09 o -3 5 1 2469.91 2662.75 35.61 o -2 5 1 2979.89 2945.41 31.56 o -1 5 1 4146.61 4312.57 36.53 o 0 5 1 10054.61 11558.53 68.89 o 1 5 1 4078.45 4246.88 35.25 o 2 5 1 3108.68 2841.98 32.44 o 3 5 1 2445.45 2666.01 36.60 o 4 5 1 1791.44 2000.09 36.68 o 5 5 1 292.87 246.01 6.01 o -5 6 1 92.49 100.60 4.86 o -4 6 1 1089.91 992.23 12.01 o -3 6 1 1567.51 1535.09 12.15 o -2 6 1 2218.81 2274.52 36.32 o -1 6 1 3045.54 3199.72 33.81 o 0 6 1 6974.75 7414.91 52.17 o 1 6 1 2838.55 2993.61 33.47 o 2 6 1 2258.05 2237.63 32.28 o 3 6 1 1566.12 1553.17 12.64 o 4 6 1 1057.48 868.29 11.48 o 5 6 1 72.07 90.92 4.80 o 6 6 1 1.42 0.34 2.92 o -6 7 1 50.39 30.03 3.21 o -5 7 1 82.01 70.27 3.98 o -4 7 1 709.86 652.13 9.44 o -3 7 1 1026.73 983.01 10.89 o -2 7 1 1597.22 1663.78 12.48 o -1 7 1 2435.13 2592.15 15.24 o 0 7 1 3735.35 3703.15 19.15 o 1 7 1 2289.79 2337.47 13.81 o 2 7 1 1514.99 1536.15 12.39 o 3 7 1 947.41 905.57 10.62 o 4 7 1 639.62 514.53 8.75 o 5 7 1 95.73 92.78 4.35 o 6 7 1 60.94 45.29 3.59 o 7 7 1 79.70 57.85 3.41 o -6 8 1 146.31 98.94 3.75 o -5 8 1 203.33 159.75 4.68 o -4 8 1 552.60 490.18 7.74 o -3 8 1 926.31 943.83 9.38 o -2 8 1 1315.83 1540.40 11.35 o -1 8 1 1536.40 1882.10 12.45 o 0 8 1 2867.57 3160.25 18.02 o 1 8 1 1478.26 1675.49 11.77 o 2 8 1 1196.69 1393.93 10.96 o 3 8 1 847.53 820.73 9.68 o 4 8 1 501.54 402.04 7.05 o 5 8 1 234.09 178.67 5.30 o 6 8 1 163.42 134.12 4.56 o -5 9 1 190.75 169.26 4.34 o -4 9 1 313.24 269.13 5.01 o -3 9 1 416.85 390.74 5.87 o -2 9 1 378.07 495.32 6.59 o -1 9 1 403.03 550.14 6.73 o 0 9 1 700.40 829.59 8.53 o 1 9 1 390.14 526.13 7.11 o 2 9 1 381.91 466.11 6.88 o 3 9 1 423.90 420.04 6.35 o 4 9 1 289.94 257.43 5.12 o 5 9 1 206.82 183.36 4.32 o -3 10 1 225.42 223.16 4.34 o -2 10 1 176.27 238.29 4.76 o -1 10 1 141.45 204.67 3.94 o 0 10 1 170.02 231.72 4.30 o 1 10 1 118.66 224.83 4.35 o 2 10 1 195.20 268.42 5.48 o 3 10 1 248.39 277.85 6.35 o 0 1 2 7966.88 7223.96 37.34 o 1 1 2 19.79 19.65 2.63 o -1 2 2 1419.20 1542.91 14.85 o 0 2 2 1475.88 1840.65 14.87 o 1 2 2 1045.13 822.52 12.37 o 2 2 2 1713.93 1775.02 17.74 o -2 3 2 3025.27 3151.46 28.66 o -1 3 2 573.28 577.88 11.91 o 0 3 2 4436.83 4797.44 30.56 o 1 3 2 524.85 467.15 10.55 o 2 3 2 3204.84 3924.70 32.49 o 3 3 2 6714.01 6517.32 48.73 o -3 4 2 7431.43 7795.76 61.65 o -2 4 2 3657.53 4032.59 36.22 o -1 4 2 722.90 887.75 16.97 o 0 4 2 1011.70 1179.79 18.08 o 1 4 2 672.45 630.57 13.85 o 2 4 2 3596.11 3839.47 34.16 o 3 4 2 6559.76 7151.51 54.63 o 4 4 2 9185.08 8138.81 71.10 o -4 5 2 5555.69 4840.42 72.09 o -3 5 2 4286.38 4019.76 41.30 o -2 5 2 2314.47 2114.12 31.06 o -1 5 2 340.11 327.98 11.39 o 0 5 2 1790.80 2120.90 26.39 o 1 5 2 417.89 475.31 13.85 o 2 5 2 2709.73 2740.79 30.66 o 3 5 2 4555.62 4832.36 47.49 o 4 5 2 5738.13 6053.53 59.97 o 5 5 2 4935.23 3708.30 22.61 o -5 6 2 3440.91 3025.45 20.86 o -4 6 2 4185.09 3847.75 22.39 o -3 6 2 3425.55 3197.79 18.77 o -2 6 2 1976.84 1781.87 32.53 o -1 6 2 347.16 456.57 15.21 o 0 6 2 408.59 404.06 14.90 o 1 6 2 258.68 289.45 12.78 o 2 6 2 1883.24 1771.82 33.44 o 3 6 2 3496.23 3140.14 19.29 o 4 6 2 4423.89 4259.04 25.58 o 5 6 2 2989.27 2793.18 19.59 o 6 6 2 3597.61 2265.41 18.42 o -6 7 2 2047.37 1454.57 13.80 o -5 7 2 2586.40 2124.08 16.10 o -4 7 2 2805.21 2462.40 17.00 o -3 7 2 2407.17 2315.54 15.57 o -2 7 2 1241.60 1184.95 10.67 o -1 7 2 277.12 276.48 5.71 o 0 7 2 441.53 341.49 5.94 o 1 7 2 300.70 365.88 6.12 o 2 7 2 1183.77 1193.56 10.58 o 3 7 2 2488.47 2375.07 16.48 o 4 7 2 3141.58 2794.40 19.90 o 5 7 2 2487.67 1960.48 17.77 o 6 7 2 1689.60 1425.01 15.37 o 7 7 2 1427.88 824.83 13.05 o -6 8 2 1134.02 820.91 12.08 o -5 8 2 1674.81 1325.92 11.70 o -4 8 2 1872.54 1696.05 12.96 o -3 8 2 1464.03 1470.25 11.40 o -2 8 2 916.99 904.83 9.36 o -1 8 2 246.70 194.28 4.66 o 0 8 2 378.29 384.56 6.42 o 1 8 2 343.11 309.22 5.85 o 2 8 2 945.09 1089.96 10.13 o 3 8 2 1570.70 1725.57 13.62 o 4 8 2 2121.42 1972.23 16.38 o 5 8 2 1733.45 1376.50 12.74 o 6 8 2 1134.89 845.82 15.19 o -5 9 2 502.28 469.34 6.56 o -4 9 2 597.61 599.44 6.83 o -3 9 2 512.92 648.21 6.77 o -2 9 2 291.27 395.98 5.56 o -1 9 2 94.23 160.27 4.14 o 0 9 2 7.47 2.83 2.24 o 1 9 2 58.68 69.26 3.21 o 2 9 2 189.58 223.62 4.91 o 3 9 2 378.30 409.88 6.78 o 4 9 2 504.07 506.51 6.75 o 5 9 2 413.54 350.39 8.51 o -3 10 2 143.78 161.99 4.24 o -2 10 2 64.80 84.98 2.57 o -1 10 2 25.68 29.12 1.90 o 0 10 2 12.08 8.13 1.79 o 1 10 2 20.20 20.37 2.18 o 2 10 2 49.12 47.70 2.62 o 3 10 2 123.01 145.64 4.21 o 0 1 3 361.91 380.08 7.34 o 1 1 3 775.85 681.08 10.34 o -1 2 3 1015.02 1113.57 15.92 o 0 2 3 7149.50 7392.21 38.67 o 1 2 3 721.28 787.70 11.69 o 2 2 3 6732.76 6222.00 41.43 o -2 3 3 4288.61 4617.47 36.38 o -1 3 3 4213.95 4623.75 32.86 o 0 3 3 8009.59 8612.32 48.91 o 1 3 3 3914.71 4166.28 31.04 o 2 3 3 3671.63 3840.65 35.53 o 3 3 3 3979.26 3289.07 32.21 o -3 4 3 3882.07 3735.94 39.32 o -2 4 3 5825.60 6325.27 47.56 o -1 4 3 6123.77 6453.95 45.17 o 0 4 3 12837.80 13868.57 71.90 o 1 4 3 6117.10 6084.45 45.42 o 2 4 3 5604.07 5998.69 44.51 o 3 4 3 3541.03 3784.54 37.65 o 4 4 3 3013.02 2579.02 39.88 o -4 5 3 1520.22 1384.45 34.23 o -3 5 3 2212.72 2313.54 35.74 o -2 5 3 4370.65 4578.73 42.62 o -1 5 3 3427.14 3785.95 34.95 o 0 5 3 9369.91 10319.27 64.80 o 1 5 3 3285.41 3126.24 30.19 o 2 5 3 4135.11 4355.94 41.38 o 3 5 3 1969.65 1736.63 30.89 o 4 5 3 1155.78 1057.05 27.64 o 5 5 3 408.11 264.38 6.81 o -5 6 3 88.55 71.80 4.06 o -4 6 3 1108.24 1021.59 11.68 o -3 6 3 1705.58 1606.95 12.32 o -2 6 3 2886.46 2965.76 37.77 o -1 6 3 3567.68 3405.67 35.04 o 0 6 3 5882.85 6105.95 50.08 o 1 6 3 3361.56 3591.54 35.39 o 2 6 3 2891.53 2638.02 36.98 o 3 6 3 1732.62 1609.08 13.01 o 4 6 3 1107.69 1046.76 13.32 o 5 6 3 98.26 112.02 5.34 o 6 6 3 44.52 44.44 4.40 o -6 7 3 42.05 28.99 3.00 o -5 7 3 124.04 103.63 4.36 o -4 7 3 715.10 697.33 9.88 o -3 7 3 1463.57 1488.73 12.26 o -2 7 3 2063.93 2117.94 13.43 o -1 7 3 1998.57 2300.14 14.44 o 0 7 3 4862.90 4959.59 23.47 o 1 7 3 1929.96 2052.16 12.84 o 2 7 3 1893.77 1992.99 13.65 o 3 7 3 1357.37 1278.90 12.03 o 4 7 3 737.18 654.53 10.66 o 5 7 3 94.62 93.66 5.21 o 6 7 3 46.95 46.82 3.78 o 7 7 3 28.90 20.24 2.90 o -6 8 3 202.82 147.69 5.23 o -5 8 3 329.86 265.58 5.47 o -4 8 3 873.21 874.91 8.78 o -3 8 3 1347.17 1367.53 11.06 o -2 8 3 1943.69 2108.49 13.50 o -1 8 3 1876.54 2195.55 14.19 o 0 8 3 3577.61 3950.22 21.22 o 1 8 3 1893.20 2171.57 14.61 o 2 8 3 1843.15 1958.95 13.49 o 3 8 3 1320.44 1315.20 11.90 o 4 8 3 898.04 946.10 12.71 o 5 8 3 314.00 257.64 6.03 o 6 8 3 233.74 177.19 5.10 o -5 9 3 187.73 143.71 4.16 o -4 9 3 355.19 353.64 5.56 o -3 9 3 470.46 535.92 6.38 o -2 9 3 579.23 652.14 6.76 o -1 9 3 538.37 646.14 9.09 o 0 9 3 961.05 1241.35 10.12 o 1 9 3 505.81 665.13 8.85 o 2 9 3 581.08 628.26 8.23 o 3 9 3 517.78 578.40 8.43 o 4 9 3 402.24 465.38 7.27 o 5 9 3 203.00 153.17 4.05 o -3 10 3 244.59 328.96 5.48 o -2 10 3 237.87 332.11 4.89 o -1 10 3 158.39 191.44 3.55 o 0 10 3 228.16 326.96 5.22 o 1 10 3 98.94 141.70 4.79 o 2 10 3 207.30 210.25 5.25 o 3 10 3 217.76 288.45 6.65 o 0 0 4 34734.46 30394.10 238.36 o 0 1 4 31056.51 29425.09 133.53 o 1 1 4 20532.47 18931.08 89.83 o -1 2 4 19938.06 20493.68 98.03 o 0 2 4 27669.02 28065.92 123.86 o 1 2 4 18718.44 20983.32 103.37 o 2 2 4 21001.78 19717.41 102.99 o -2 3 4 10178.13 10161.90 63.92 o -1 3 4 9939.53 10389.20 60.14 o 0 3 4 10681.96 10974.85 62.10 o 1 3 4 10677.25 10478.93 58.76 o 2 3 4 9542.88 10989.49 71.46 o 3 3 4 5293.75 4905.08 45.31 o -3 4 4 2363.29 2240.75 34.64 o -2 4 4 4301.62 4429.29 37.53 o -1 4 4 4908.50 4978.76 37.14 o 0 4 4 4421.12 4992.33 36.21 o 1 4 4 5401.03 5766.14 42.74 o 2 4 4 4322.59 4497.79 39.11 o 3 4 4 2247.28 2626.29 33.66 o 4 4 4 995.48 785.28 23.70 o -4 5 4 279.55 277.49 7.76 o -3 5 4 811.70 861.80 23.32 o -2 5 4 1175.57 1130.79 22.62 o -1 5 4 986.65 1105.22 20.99 o 0 5 4 681.57 850.48 18.48 o 1 5 4 1000.38 1139.88 21.21 o 2 5 4 1152.58 1179.98 24.74 o 3 5 4 787.01 772.33 23.18 o 4 5 4 220.63 207.61 7.22 o 5 5 4 179.76 171.68 5.76 o -5 6 4 103.50 110.67 4.97 o -4 6 4 68.53 59.20 3.86 o -3 6 4 107.34 119.51 4.39 o -2 6 4 235.75 251.05 10.95 o -1 6 4 86.90 127.99 10.04 o 0 6 4 2.28 10.52 6.68 o 1 6 4 89.94 166.81 10.46 o 2 6 4 227.45 240.17 12.00 o 3 6 4 111.31 116.08 5.12 o 4 6 4 61.43 52.26 4.61 o 5 6 4 106.45 123.47 5.61 o 6 6 4 45.30 46.73 4.18 o -6 7 4 55.66 53.19 3.85 o -5 7 4 8.10 10.63 2.82 o -4 7 4 43.49 38.96 3.29 o -3 7 4 53.23 53.48 3.46 o -2 7 4 175.91 175.32 4.87 o -1 7 4 296.72 336.16 6.27 o 0 7 4 768.39 859.48 9.36 o 1 7 4 265.02 266.10 5.60 o 2 7 4 191.19 210.48 5.26 o 3 7 4 40.87 53.28 3.80 o 4 7 4 54.74 52.37 4.07 o 5 7 4 7.44 12.28 3.48 o 6 7 4 53.65 52.90 3.62 o 7 7 4 51.06 47.49 3.09 o -6 8 4 3.69 3.75 2.12 o -5 8 4 38.86 28.60 2.83 o -4 8 4 217.99 211.59 4.95 o -3 8 4 281.69 322.78 5.99 o -2 8 4 549.10 590.44 7.84 o -1 8 4 818.94 903.49 9.43 o 0 8 4 1340.37 1490.37 10.95 o 1 8 4 748.56 785.64 9.38 o 2 8 4 555.19 598.90 8.60 o 3 8 4 239.60 254.16 6.27 o 4 8 4 186.28 175.10 5.40 o 5 8 4 28.71 13.52 2.73 o 6 8 4 3.58 4.02 1.97 o -5 9 4 24.45 16.16 1.76 o -4 9 4 206.79 201.44 4.31 o -3 9 4 363.70 426.94 5.81 o -2 9 4 569.16 697.11 6.86 o -1 9 4 870.76 1100.16 8.39 o 0 9 4 1349.14 1743.28 12.51 o 1 9 4 814.06 1037.59 10.53 o 2 9 4 668.45 775.17 10.56 o 3 9 4 377.65 426.40 8.67 o 4 9 4 195.21 198.13 5.17 o 5 9 4 22.05 14.08 2.08 o -2 10 4 642.74 825.16 7.22 o -1 10 4 916.65 1178.69 9.44 o 0 10 4 1422.50 1842.96 17.96 o 1 10 4 841.85 1172.89 11.69 o 2 10 4 702.51 951.45 15.90 o 0 1 5 206.50 184.62 5.59 o 1 1 5 399.33 269.20 6.59 o -1 2 5 3836.39 3473.35 26.09 o 0 2 5 3637.15 3880.85 25.94 o 1 2 5 4504.05 5004.44 33.56 o 2 2 5 3078.42 2946.96 24.84 o -2 3 5 5163.70 5246.20 39.21 o -1 3 5 6184.30 5617.05 39.02 o 0 3 5 7592.67 8437.55 50.63 o 1 3 5 7301.15 7388.03 44.56 o 2 3 5 5144.52 5929.74 44.53 o 3 3 5 4424.93 3963.10 38.15 o -3 4 5 3058.46 3247.97 38.16 o -2 4 5 3260.55 3400.02 35.79 o -1 4 5 4254.44 4059.06 33.47 o 0 4 5 5382.74 5974.38 41.69 o 1 4 5 4741.21 4829.06 37.54 o 2 4 5 3155.39 3164.53 32.93 o 3 4 5 2424.55 2606.93 33.51 o 4 4 5 2424.19 1751.48 35.65 o -4 5 5 935.57 860.31 11.18 o -3 5 5 1964.61 2087.62 35.96 o -2 5 5 3234.89 2928.88 34.75 o -1 5 5 4772.36 4671.78 43.44 o 0 5 5 4914.79 5375.38 43.35 o 1 5 5 5027.62 5329.26 42.29 o 2 5 5 3515.71 3482.16 36.53 o 3 5 5 1782.13 1646.11 33.45 o 4 5 5 824.14 886.07 12.71 o 5 5 5 370.41 321.99 7.71 o -5 6 5 158.77 150.53 5.53 o -4 6 5 773.84 656.30 8.94 o -3 6 5 1788.26 1529.84 12.10 o -2 6 5 3547.43 3375.58 19.07 o -1 6 5 5321.90 5148.76 44.82 o 0 6 5 5358.53 5462.50 47.44 o 1 6 5 5534.71 5678.46 49.79 o 2 6 5 3953.64 3845.19 23.85 o 3 6 5 1862.08 1681.57 14.90 o 4 6 5 839.21 729.70 11.90 o 5 6 5 169.35 225.39 7.18 o 6 6 5 20.06 22.80 3.60 o -6 7 5 209.39 192.60 6.09 o -5 7 5 459.99 437.20 8.13 o -4 7 5 808.67 727.08 9.48 o -3 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