#------------------------------------------------------------------------------ #$Date: 2023-11-28 20:29:47 +0200 (Tue, 28 Nov 2023) $ #$Revision: 287834 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/4/35/08/4350820.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_4350820 _cell_angle_alpha 90.000 _cell_angle_beta 93.460 _cell_angle_gamma 90.000 _cell_length_a 11.9718 _cell_length_b 6.8227 _cell_length_c 16.7881 _exptl_crystal_F_000 956.00 _reflns_d_resolution_high 0.8198 _cod_data_source_file ada205.fcf _cod_data_source_block ada205 _shelx_title ' ada205_a.res in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 281.05 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-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 2 0 0 61878.95 53180.59 1563.59 o 4 0 0 2767.73 2800.27 63.26 o 6 0 0 49486.42 53635.30 1043.89 o 8 0 0 9041.53 9529.36 287.15 o 10 0 0 5116.07 5024.85 105.06 o 12 0 0 3639.39 3298.34 75.24 o 14 0 0 9.55 12.53 2.82 o 1 1 0 19846.15 20444.47 279.09 o 2 1 0 5514.59 5969.98 83.95 o 3 1 0 16515.96 16835.20 244.85 o 4 1 0 648.81 902.49 19.93 o 5 1 0 21810.42 21949.17 299.22 o 6 1 0 2300.13 2178.98 39.20 o 7 1 0 6328.71 6583.31 120.47 o 8 1 0 9185.01 8694.27 178.93 o 9 1 0 1745.22 1644.94 29.11 o 10 1 0 2338.98 2333.64 39.58 o 11 1 0 208.41 231.39 9.65 o 12 1 0 3505.29 3239.93 52.40 o 13 1 0 113.62 112.09 5.39 o 14 1 0 2668.55 2531.51 47.87 o 0 2 0 35854.05 37759.73 736.88 o 1 2 0 10615.59 11777.82 148.31 o 2 2 0 8851.39 9442.01 121.07 o 3 2 0 200.55 211.73 9.38 o 4 2 0 742.09 843.61 19.10 o 5 2 0 13100.64 14367.14 192.06 o 6 2 0 3024.17 3277.22 65.19 o 7 2 0 5889.44 5780.73 104.03 o 8 2 0 1516.81 1424.17 38.43 o 9 2 0 8064.02 8193.68 114.47 o 10 2 0 288.80 273.52 10.44 o 11 2 0 7718.60 7487.71 110.98 o 12 2 0 133.64 113.58 5.50 o 13 2 0 3151.99 2995.43 49.03 o 14 2 0 1.39 2.25 1.35 o 1 3 0 32541.77 31631.97 389.84 o 2 3 0 1204.80 1331.93 27.28 o 3 3 0 28539.90 29072.24 382.75 o 4 3 0 840.70 871.07 23.02 o 5 3 0 10259.72 10517.83 202.33 o 6 3 0 4009.22 3994.07 91.67 o 7 3 0 2819.30 2431.86 71.18 o 8 3 0 3230.01 3286.96 46.51 o 9 3 0 4187.97 4146.29 54.28 o 10 3 0 672.65 713.02 15.92 o 11 3 0 952.62 983.66 19.07 o 12 3 0 967.53 915.67 17.43 o 13 3 0 62.02 65.98 3.37 o 0 4 0 20095.65 19017.48 423.46 o 1 4 0 5365.45 5796.24 96.18 o 2 4 0 7874.73 7440.37 140.14 o 3 4 0 919.47 973.94 27.13 o 4 4 0 8495.17 8407.42 139.85 o 5 4 0 3512.58 3334.25 72.51 o 6 4 0 8009.44 8301.63 94.63 o 7 4 0 326.90 364.84 11.01 o 8 4 0 1975.56 1946.19 29.21 o 9 4 0 276.76 275.62 8.64 o 10 4 0 920.11 939.90 16.62 o 11 4 0 523.19 485.02 10.68 o 12 4 0 292.24 302.95 7.26 o 1 5 0 784.51 831.48 31.99 o 2 5 0 61.22 71.15 10.29 o 3 5 0 514.60 537.28 12.74 o 4 5 0 2725.51 2964.98 40.50 o 5 5 0 1575.40 1570.99 23.67 o 6 5 0 2320.54 2335.09 33.24 o 7 5 0 843.02 872.63 20.98 o 8 5 0 3000.39 2867.37 36.81 o 9 5 0 161.00 150.66 5.56 o 10 5 0 3050.08 3066.70 43.20 o 11 5 0 61.52 61.47 2.61 o 0 6 0 1106.05 1258.78 28.56 o 1 6 0 105.53 112.69 5.78 o 2 6 0 1178.57 1160.54 19.22 o 3 6 0 1544.58 1604.87 24.39 o 4 6 0 860.37 901.97 16.83 o 5 6 0 1639.88 1634.53 25.44 o 6 6 0 644.50 605.07 13.54 o 7 6 0 1186.89 1096.13 19.32 o 8 6 0 495.28 470.13 9.93 o 9 6 0 1202.43 1217.72 18.14 o 10 6 0 18.98 18.75 1.76 o 1 7 0 5045.71 5181.64 69.90 o 2 7 0 21.26 34.18 3.94 o 3 7 0 3032.45 3082.53 44.58 o 4 7 0 10.96 16.56 4.02 o 5 7 0 2218.56 2217.29 31.88 o 6 7 0 160.86 143.62 4.86 o 7 7 0 1040.01 1036.42 15.88 o 0 8 0 1111.22 1146.53 25.72 o 1 8 0 1.67 1.35 1.59 o 2 8 0 1440.43 1512.67 23.04 o 3 8 0 97.52 97.11 3.68 o 4 8 0 1938.57 1934.95 39.60 o -13 0 1 3872.05 3732.70 90.37 o -11 0 1 11378.42 11300.73 224.34 o -9 0 1 11234.84 10052.03 380.72 o -7 0 1 11671.88 11344.29 238.12 o -5 0 1 20012.80 19478.63 372.26 o -3 0 1 20820.07 21100.38 410.48 o -1 0 1 1336.03 1333.71 47.92 o 1 0 1 376.18 352.82 22.98 o 3 0 1 1395.82 1425.15 41.22 o 5 0 1 4737.50 5449.48 103.30 o 7 0 1 5479.03 5795.78 130.14 o 9 0 1 697.77 711.31 38.04 o 11 0 1 3390.40 3184.13 74.65 o 13 0 1 6631.72 5984.44 128.49 o -14 1 1 1024.72 1004.69 20.42 o -13 1 1 144.31 128.41 6.15 o -12 1 1 3903.10 3763.11 63.71 o -11 1 1 144.54 132.92 6.86 o -10 1 1 4183.55 4267.62 64.71 o -9 1 1 255.32 285.73 11.80 o -8 1 1 6305.18 6160.72 107.83 o -7 1 1 302.10 393.98 18.18 o -6 1 1 10307.34 10450.91 142.35 o -5 1 1 1183.95 1231.35 25.22 o -4 1 1 9066.91 9153.13 130.81 o -3 1 1 13738.36 14420.74 190.90 o -2 1 1 10762.28 11300.89 140.56 o -1 1 1 24703.59 25099.77 321.47 o 0 1 1 2737.37 2849.21 48.19 o 1 1 1 25962.35 26084.07 387.24 o 2 1 1 228.56 258.36 8.15 o 3 1 1 7154.53 6789.19 93.62 o 4 1 1 9.44 13.31 3.68 o 5 1 1 31654.05 31592.85 424.23 o 6 1 1 197.52 176.47 9.63 o 7 1 1 19408.14 20794.88 296.90 o 8 1 1 77.36 98.84 9.96 o 9 1 1 3219.77 3017.04 45.55 o 10 1 1 1564.76 1579.56 28.85 o 11 1 1 1453.76 1413.65 25.72 o 12 1 1 2614.75 2539.04 42.12 o 13 1 1 383.75 399.91 9.28 o 14 1 1 1017.12 956.87 18.43 o -14 2 1 590.03 590.50 13.49 o -13 2 1 84.23 78.49 4.23 o -12 2 1 46.65 43.29 3.67 o -11 2 1 39.42 42.43 4.42 o -10 2 1 4.62 8.35 3.72 o -9 2 1 1219.14 1295.38 26.75 o -8 2 1 67.45 72.21 11.11 o -7 2 1 218.76 193.07 13.26 o -6 2 1 8515.70 8793.46 142.30 o -5 2 1 1571.89 1813.36 35.11 o -4 2 1 28010.88 29987.43 393.24 o -3 2 1 3497.38 3864.90 59.66 o -2 2 1 2879.51 2784.56 43.13 o -1 2 1 2354.99 2708.91 39.96 o 0 2 1 27672.02 28805.42 351.81 o 1 2 1 22844.54 23894.89 284.81 o 2 2 1 49544.33 49245.47 596.78 o 3 2 1 174.25 164.63 8.23 o 4 2 1 20928.44 19834.35 248.49 o 5 2 1 21.40 19.16 5.15 o 6 2 1 26514.84 27218.55 435.79 o 7 2 1 463.61 461.46 20.27 o 8 2 1 12207.96 10956.42 203.68 o 9 2 1 20.07 25.96 4.64 o 10 2 1 3304.63 3450.24 51.23 o 11 2 1 548.04 525.01 13.74 o 12 2 1 1486.39 1435.17 26.39 o 13 2 1 555.22 513.64 10.66 o 14 2 1 1350.42 1329.49 27.95 o -13 3 1 425.93 403.47 10.08 o -12 3 1 3694.35 3445.32 56.33 o -11 3 1 7.74 4.53 2.88 o -10 3 1 6933.56 6903.71 99.75 o -9 3 1 785.77 788.36 18.02 o -8 3 1 9773.22 10303.12 126.98 o -7 3 1 85.64 84.14 10.19 o -6 3 1 5966.23 5218.76 91.04 o -5 3 1 3627.80 3786.61 91.55 o -4 3 1 5466.91 5159.35 80.74 o -3 3 1 6091.36 6170.51 86.72 o -2 3 1 16111.27 16571.78 224.05 o -1 3 1 305.60 340.04 12.44 o 0 3 1 9073.71 9082.44 123.45 o 1 3 1 16942.80 17272.43 217.91 o 2 3 1 705.73 677.38 16.76 o 3 3 1 11554.35 11697.33 162.17 o 4 3 1 629.61 699.97 19.95 o 5 3 1 965.90 912.32 27.04 o 6 3 1 32.03 33.40 7.60 o 7 3 1 1178.62 1009.16 34.78 o 8 3 1 162.87 181.49 8.21 o 9 3 1 1463.16 1434.73 23.29 o 10 3 1 897.80 934.32 17.42 o 11 3 1 1698.68 1654.99 25.69 o 12 3 1 1450.32 1365.24 23.13 o 13 3 1 629.54 607.17 12.63 o -12 4 1 6.49 3.25 1.57 o -11 4 1 6610.99 6379.59 93.19 o -10 4 1 251.15 222.53 7.46 o -9 4 1 5874.27 5906.93 73.96 o -8 4 1 157.92 143.17 6.78 o -7 4 1 6959.22 7306.84 89.97 o -6 4 1 15.83 23.70 4.02 o -5 4 1 15427.79 14408.34 323.65 o -4 4 1 403.56 491.59 21.35 o -3 4 1 12354.78 12032.27 207.67 o -2 4 1 164.07 157.07 11.15 o -1 4 1 4992.48 4943.83 84.21 o 0 4 1 3603.23 3705.39 72.99 o 1 4 1 9329.16 9535.49 147.67 o 2 4 1 9051.09 9295.59 172.77 o 3 4 1 2886.95 2884.35 55.58 o 4 4 1 383.38 386.04 19.84 o 5 4 1 68.28 73.30 9.84 o 6 4 1 681.37 730.34 15.70 o 7 4 1 142.40 162.60 8.17 o 8 4 1 1588.24 1558.35 28.68 o 9 4 1 597.40 617.11 14.53 o 10 4 1 33.09 31.49 3.13 o 11 4 1 1081.60 1065.34 18.04 o 12 4 1 54.34 52.11 2.73 o -11 5 1 452.36 448.47 9.04 o -10 5 1 220.06 214.69 5.97 o -9 5 1 20.14 17.57 2.68 o -8 5 1 671.98 667.46 13.68 o -7 5 1 879.02 831.80 17.10 o -6 5 1 1245.48 1281.88 20.55 o -5 5 1 3799.86 4078.32 52.24 o -4 5 1 1839.94 1910.19 28.04 o -3 5 1 8165.49 8535.33 105.08 o -2 5 1 2405.29 2527.02 39.68 o -1 5 1 3843.96 3738.14 84.42 o 0 5 1 92.18 107.50 11.94 o 1 5 1 4078.61 3994.99 88.04 o 2 5 1 15.48 14.59 3.89 o 3 5 1 8835.43 9116.14 109.68 o 4 5 1 886.55 987.37 18.01 o 5 5 1 10050.68 10312.43 126.16 o 6 5 1 16.81 19.39 3.77 o 7 5 1 3932.91 3894.05 52.74 o 8 5 1 633.74 602.03 13.25 o 9 5 1 2101.67 2023.57 28.85 o 10 5 1 487.72 472.53 8.92 o 11 5 1 1164.34 1174.69 17.73 o -10 6 1 291.48 286.80 6.83 o -9 6 1 1330.54 1297.20 18.55 o -8 6 1 95.99 91.59 4.05 o -7 6 1 613.76 558.24 12.05 o -6 6 1 1346.30 1304.33 21.10 o -5 6 1 886.52 911.23 16.21 o -4 6 1 866.23 865.42 16.25 o -3 6 1 3193.69 3299.72 44.91 o -2 6 1 1983.81 1809.66 27.66 o -1 6 1 54.01 47.63 4.95 o 0 6 1 6976.74 7350.76 95.92 o 1 6 1 232.38 260.91 8.51 o 2 6 1 3179.21 2984.48 42.08 o 3 6 1 1604.44 1661.27 25.01 o 4 6 1 2797.53 2823.21 38.97 o 5 6 1 24.47 18.48 3.12 o 6 6 1 4817.66 4769.93 62.02 o 7 6 1 48.53 43.89 3.42 o 8 6 1 1602.56 1560.16 23.79 o 9 6 1 48.56 51.32 2.62 o 10 6 1 1210.54 1206.04 23.62 o -7 7 1 58.64 60.92 2.94 o -6 7 1 1777.24 1732.98 24.39 o -5 7 1 69.54 77.01 3.91 o -4 7 1 2792.64 2915.49 40.93 o -3 7 1 22.23 19.55 2.64 o -2 7 1 3735.45 3796.06 53.95 o -1 7 1 185.90 188.79 6.46 o 0 7 1 789.39 818.43 15.04 o 1 7 1 983.61 1009.67 17.39 o 2 7 1 265.43 272.39 7.67 o 3 7 1 55.88 97.22 11.87 o 4 7 1 50.92 47.36 4.27 o 5 7 1 119.27 115.87 5.18 o 6 7 1 20.77 22.18 2.40 o 7 7 1 485.56 476.92 8.54 o -3 8 1 1258.12 1226.16 18.96 o -2 8 1 163.14 172.06 5.02 o -1 8 1 388.77 411.36 8.32 o 0 8 1 548.29 572.83 10.29 o 1 8 1 101.42 103.99 3.69 o 2 8 1 645.71 683.21 12.22 o 3 8 1 5.21 7.41 1.79 o -14 0 2 2123.07 2063.40 50.15 o -12 0 2 1269.55 1240.27 32.46 o -10 0 2 1353.72 1407.54 39.60 o -8 0 2 58.63 65.33 16.64 o -6 0 2 2164.70 2392.02 58.36 o -4 0 2 338.59 333.49 17.43 o -2 0 2 5807.41 6299.66 115.21 o 0 0 2 2539.40 2492.43 45.81 o 2 0 2 22377.02 22107.78 430.56 o 4 0 2 12204.09 11071.21 209.93 o 6 0 2 20724.91 19585.33 385.33 o 8 0 2 17837.47 17898.74 430.09 o 10 0 2 5296.14 5067.11 114.05 o 12 0 2 2892.15 2842.25 65.37 o 14 0 2 2557.94 2511.47 59.93 o -14 1 2 645.88 641.21 13.93 o -13 1 2 1051.99 1006.49 19.57 o -12 1 2 841.48 834.34 18.35 o -11 1 2 995.29 1033.63 25.05 o -10 1 2 4865.52 4970.20 80.43 o -9 1 2 615.57 690.88 19.56 o -8 1 2 12188.45 11170.22 275.26 o -7 1 2 635.19 670.60 23.54 o -6 1 2 8233.56 8069.00 110.26 o -5 1 2 205.69 219.31 10.31 o -4 1 2 5757.11 5615.36 117.56 o -3 1 2 2926.50 3022.71 57.01 o -2 1 2 20863.30 22368.58 351.05 o -1 1 2 2801.56 2839.53 47.04 o 0 1 2 11185.33 11009.00 175.91 o 1 1 2 13980.46 13167.63 171.60 o 2 1 2 4092.17 4078.17 58.20 o 3 1 2 2214.89 2110.00 33.88 o 4 1 2 1784.68 1727.13 30.25 o 5 1 2 8321.68 8235.85 123.77 o 6 1 2 302.03 402.06 14.40 o 7 1 2 12673.98 12551.39 190.58 o 8 1 2 467.89 479.33 21.72 o 9 1 2 2842.83 2771.52 44.02 o 10 1 2 141.65 133.72 6.91 o 11 1 2 3968.23 3842.58 59.74 o 12 1 2 123.68 133.72 6.16 o 13 1 2 1729.47 1634.63 27.00 o 14 1 2 793.05 764.16 14.10 o -14 2 2 51.99 43.87 2.80 o -13 2 2 952.79 945.27 17.53 o -12 2 2 28.03 30.41 3.37 o -11 2 2 4622.17 4604.08 70.53 o -10 2 2 63.77 75.67 5.53 o -9 2 2 6142.23 6415.42 91.50 o -8 2 2 373.30 363.17 23.20 o -7 2 2 13326.60 12132.70 321.18 o -6 2 2 0.79 4.50 5.41 o -5 2 2 19902.92 19702.62 285.21 o -4 2 2 255.78 237.91 10.66 o -3 2 2 20271.93 19587.90 245.79 o -2 2 2 264.11 282.53 10.33 o -1 2 2 19499.69 19319.33 246.70 o 0 2 2 2835.66 2973.11 41.84 o 1 2 2 992.03 1236.94 21.30 o 2 2 2 2135.02 2213.81 33.90 o 3 2 2 4334.70 4233.59 61.29 o 4 2 2 494.51 520.93 16.32 o 5 2 2 6637.16 6588.97 98.11 o 6 2 2 265.16 247.18 14.41 o 7 2 2 270.36 300.56 16.55 o 8 2 2 39.86 39.74 8.31 o 9 2 2 167.49 176.48 7.86 o 10 2 2 122.56 113.97 8.87 o 11 2 2 268.17 277.71 9.48 o 12 2 2 19.53 18.52 3.24 o 13 2 2 2535.79 2369.10 38.92 o -13 3 2 1437.56 1413.37 26.34 o -12 3 2 437.74 411.02 10.05 o -11 3 2 417.50 426.96 11.72 o -10 3 2 3376.45 3317.20 50.70 o -9 3 2 217.82 234.09 9.10 o -8 3 2 2708.34 2861.00 44.24 o -7 3 2 998.69 946.51 32.66 o -6 3 2 3075.40 2888.31 63.33 o -5 3 2 495.84 503.58 19.67 o -4 3 2 2566.99 2459.83 46.32 o -3 3 2 2896.16 3038.72 50.31 o -2 3 2 1500.91 1409.73 28.42 o -1 3 2 2872.80 2662.15 43.88 o 0 3 2 10063.65 9900.48 133.96 o 1 3 2 8063.63 7928.73 105.47 o 2 3 2 10291.90 10337.02 138.83 o 3 3 2 10680.62 10593.17 147.79 o 4 3 2 597.64 549.60 19.48 o 5 3 2 8009.20 7503.50 114.98 o 6 3 2 140.90 145.77 12.65 o 7 3 2 9928.71 8520.04 301.73 o 8 3 2 14.17 15.63 4.50 o 9 3 2 6924.62 6990.46 89.45 o 10 3 2 62.92 67.81 4.50 o 11 3 2 3905.67 3765.29 53.35 o 12 3 2 25.39 28.16 2.49 o 13 3 2 1129.34 1098.93 20.55 o -12 4 2 1270.69 1259.77 20.73 o -11 4 2 139.57 130.57 5.10 o -10 4 2 592.26 625.17 13.10 o -9 4 2 401.96 419.36 10.52 o -8 4 2 274.90 293.03 9.34 o -7 4 2 483.14 497.99 12.52 o -6 4 2 221.46 236.04 8.47 o -5 4 2 93.18 108.73 11.90 o -4 4 2 1152.74 1119.28 30.83 o -3 4 2 80.62 92.14 11.74 o -2 4 2 1485.68 1461.55 36.33 o -1 4 2 211.44 230.52 13.68 o 0 4 2 5403.23 5099.78 90.48 o 1 4 2 253.84 213.14 13.31 o 2 4 2 28192.55 27599.27 445.77 o 3 4 2 29.84 33.60 6.61 o 4 4 2 6717.27 6566.90 117.46 o 5 4 2 936.72 872.53 31.47 o 6 4 2 5136.56 5193.57 65.86 o 7 4 2 149.74 148.53 8.09 o 8 4 2 11382.76 11095.67 139.27 o 9 4 2 36.61 36.08 4.07 o 10 4 2 5492.38 5445.97 73.08 o 11 4 2 139.88 131.78 4.42 o 12 4 2 2221.66 2161.32 32.27 o -11 5 2 237.99 216.38 5.98 o -10 5 2 1962.93 1884.26 28.59 o -9 5 2 177.62 164.54 5.42 o -8 5 2 4119.79 3984.91 50.26 o -7 5 2 1.41 3.39 3.02 o -6 5 2 8425.59 8817.15 108.74 o -5 5 2 424.91 466.88 12.08 o -4 5 2 4117.89 4327.64 54.92 o -3 5 2 89.26 102.38 5.51 o -2 5 2 3587.32 3645.93 46.21 o -1 5 2 162.68 145.54 13.51 o 0 5 2 4621.42 4540.01 88.13 o 1 5 2 2293.35 2215.93 56.72 o 2 5 2 3078.27 3137.83 43.08 o 3 5 2 809.18 863.86 17.85 o 4 5 2 787.32 844.41 16.99 o 5 5 2 961.86 990.70 17.91 o 6 5 2 368.00 354.54 10.57 o 7 5 2 998.82 979.69 20.38 o 8 5 2 219.10 200.59 7.49 o 9 5 2 166.48 175.88 5.98 o 10 5 2 321.34 320.07 7.53 o 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