#------------------------------------------------------------------------------ #$Date: 2023-11-28 20:30:02 +0200 (Tue, 28 Nov 2023) $ #$Revision: 287835 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/4/35/08/4350821.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_4350821 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 11.4684 _cell_length_b 12.9539 _cell_length_c 20.1278 _exptl_crystal_F_000 1672.00 _reflns_d_resolution_high 0.8200 _cod_data_source_file ada2263.fcf _cod_data_source_block ada2263 _shelx_title ' ada2263_a.res in C222(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 654.14 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z+1/2' '-x, y, -z+1/2' 'x, -y, -z' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, z+1/2' '-x+1/2, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' 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 9079.68 11369.24 215.10 o 6 0 0 18355.93 16035.36 321.27 o 8 0 0 9803.78 9699.21 284.42 o 10 0 0 521.00 610.81 46.08 o 12 0 0 40.70 74.16 26.99 o 1 1 0 427905.25 473583.22 6496.20 o 3 1 0 7146.70 8553.07 536.85 o 5 1 0 23249.53 22718.56 260.29 o 7 1 0 12320.39 15180.34 239.17 o 9 1 0 40.06 66.39 26.30 o 11 1 0 275.78 211.63 25.42 o 13 1 0 3.41 9.40 12.70 o 0 2 0 72066.06 111672.25 1392.95 o 2 2 0 344755.75 488768.59 5225.76 o 4 2 0 17905.99 17016.79 191.29 o 6 2 0 22830.43 23049.23 297.95 o 8 2 0 149.22 220.73 54.47 o 10 2 0 1.09 7.65 24.03 o 12 2 0 137.20 114.31 19.03 o 1 3 0 24779.83 31694.20 356.86 o 3 3 0 274016.19 357288.00 3003.97 o 5 3 0 43300.24 55049.79 565.88 o 7 3 0 581.28 599.69 61.51 o 9 3 0 328.96 347.84 30.70 o 11 3 0 133.96 169.12 25.14 o 13 3 0 129.39 106.97 14.85 o 0 4 0 7588.33 5992.23 136.06 o 2 4 0 34551.45 35702.02 317.28 o 4 4 0 169553.22 203809.88 1595.41 o 6 4 0 1678.13 2256.01 82.24 o 8 4 0 459.50 478.97 42.60 o 10 4 0 730.94 698.19 36.75 o 12 4 0 525.50 567.99 26.37 o 1 5 0 25900.76 32845.56 343.82 o 3 5 0 88447.36 111513.61 927.28 o 5 5 0 13388.73 14373.12 205.65 o 7 5 0 468.02 498.66 61.40 o 9 5 0 934.58 949.74 41.19 o 11 5 0 1767.23 1846.94 45.22 o 13 5 0 101.56 157.04 14.09 o 0 6 0 18492.55 16917.00 296.11 o 2 6 0 51208.45 54310.71 561.70 o 4 6 0 526.57 846.29 55.57 o 6 6 0 1025.90 1216.36 75.57 o 8 6 0 1275.45 991.12 48.38 o 10 6 0 3279.34 3167.46 61.61 o 12 6 0 716.61 726.57 24.07 o 1 7 0 37635.61 42277.36 482.53 o 3 7 0 771.00 944.41 62.67 o 5 7 0 506.83 828.29 63.77 o 7 7 0 110.71 174.28 30.01 o 9 7 0 4165.41 3816.23 74.86 o 11 7 0 1574.77 1822.37 44.10 o 0 8 0 44585.16 46517.26 823.02 o 2 8 0 1349.43 1248.06 77.35 o 4 8 0 143.36 125.64 55.68 o 6 8 0 861.23 974.33 46.26 o 8 8 0 2415.59 2684.38 64.86 o 10 8 0 2329.38 2195.91 58.54 o 12 8 0 2161.73 2456.17 60.14 o 1 9 0 3894.92 4066.20 140.78 o 3 9 0 127.75 230.00 61.85 o 5 9 0 907.62 1172.91 66.49 o 7 9 0 5290.38 5233.44 90.57 o 9 9 0 2111.87 2485.46 54.94 o 11 9 0 3419.09 3529.77 54.89 o 0 10 0 122.70 252.84 38.74 o 2 10 0 592.24 740.52 38.93 o 4 10 0 351.95 249.05 30.74 o 6 10 0 3629.33 3548.11 75.74 o 8 10 0 2930.40 3424.04 68.09 o 10 10 0 3779.62 4449.73 70.09 o 1 11 0 208.26 173.73 26.78 o 3 11 0 10.52 46.99 24.64 o 5 11 0 2648.20 2624.81 64.58 o 7 11 0 2499.51 2815.35 58.03 o 9 11 0 5146.34 6021.11 88.15 o 0 12 0 79.34 137.68 34.17 o 2 12 0 357.96 371.14 30.51 o 4 12 0 1186.75 1273.74 64.83 o 6 12 0 1672.13 1805.74 50.39 o 8 12 0 4742.73 5412.48 112.49 o 1 13 0 90.57 90.26 21.47 o 3 13 0 1161.34 1124.46 38.59 o 5 13 0 588.42 701.24 29.08 o 7 13 0 3517.66 3539.01 78.42 o 0 14 0 16.44 46.99 24.55 o 2 14 0 388.31 409.21 23.22 o 4 14 0 472.89 524.21 24.16 o 6 14 0 1988.93 2009.58 41.31 o 1 15 0 61.38 52.73 14.92 o 3 15 0 73.86 66.37 18.23 o 2 0 1 9975.90 13518.20 354.55 o 4 0 1 21084.62 23158.73 254.51 o 6 0 1 36114.71 32294.01 366.76 o 8 0 1 13498.74 13540.28 244.24 o 10 0 1 151.89 225.49 27.34 o 12 0 1 176.74 178.52 20.97 o -13 1 1 612.24 548.69 19.65 o -11 1 1 79.66 91.45 24.09 o -9 1 1 3632.46 3108.97 69.22 o -7 1 1 28775.04 29363.87 383.16 o -5 1 1 31244.11 33407.95 370.15 o -3 1 1 8468.39 9216.53 128.05 o -1 1 1 4896.82 5048.79 90.09 o 1 1 1 4909.55 5267.62 102.31 o 3 1 1 8519.90 9425.57 134.03 o 5 1 1 31220.93 32227.11 339.33 o 7 1 1 28751.51 29392.25 425.18 o 9 1 1 3638.54 3170.51 67.59 o 11 1 1 80.98 101.71 24.15 o 13 1 1 613.34 555.94 19.50 o -12 2 1 449.27 495.57 23.98 o -10 2 1 1710.17 1523.15 45.27 o -8 2 1 8207.13 7230.77 204.71 o -6 2 1 26344.72 27340.41 321.18 o -4 2 1 30244.24 33918.50 339.64 o -2 2 1 55590.45 75141.29 821.00 o 0 2 1 4207.76 5702.02 79.71 o 2 2 1 55592.06 75802.73 648.43 o 4 2 1 30204.62 34003.20 352.09 o 6 2 1 26287.82 27375.71 355.12 o 8 2 1 8214.61 7114.95 160.67 o 10 2 1 1706.81 1557.66 46.15 o 12 2 1 452.27 511.54 24.09 o -13 3 1 1119.01 1177.80 26.60 o -11 3 1 1175.48 1076.65 35.97 o -9 3 1 5286.21 4318.27 76.52 o -7 3 1 11551.17 10556.26 199.33 o -5 3 1 33507.29 36779.19 387.59 o -3 3 1 79802.36 89833.93 797.47 o -1 3 1 16396.71 18731.62 220.43 o 1 3 1 16342.49 18378.62 247.39 o 3 3 1 79857.91 91374.96 704.05 o 5 3 1 33466.07 37840.20 380.88 o 7 3 1 11550.25 10447.62 166.33 o 9 3 1 5281.16 4458.31 77.88 o 11 3 1 1173.21 1145.74 40.48 o 13 3 1 1121.05 1137.97 32.66 o -12 4 1 1479.73 1466.51 57.13 o -10 4 1 3194.68 2851.74 61.59 o -8 4 1 8639.81 7453.20 114.35 o -6 4 1 12231.69 12190.17 200.63 o -4 4 1 75113.64 99314.95 809.14 o -2 4 1 42238.71 47354.77 418.58 o 0 4 1 10474.46 11232.11 157.54 o 2 4 1 42174.75 47074.24 414.17 o 4 4 1 75094.90 98703.70 802.35 o 6 4 1 12224.04 12509.93 187.38 o 8 4 1 8642.48 7302.63 111.84 o 10 4 1 3186.52 2851.76 64.99 o 12 4 1 1478.15 1376.95 36.53 o -13 5 1 1357.48 1388.68 36.84 o -11 5 1 2699.01 2740.94 53.79 o -9 5 1 5568.30 5118.96 78.35 o -7 5 1 10740.60 9415.94 179.45 o -5 5 1 36339.66 36758.34 426.43 o -3 5 1 59237.66 65722.48 571.63 o -1 5 1 25309.42 31180.51 340.62 o 1 5 1 25333.62 31466.30 335.17 o 3 5 1 59255.03 65497.94 585.97 o 5 5 1 36345.77 36772.43 405.46 o 7 5 1 10733.46 9313.49 183.27 o 9 5 1 5557.89 5141.28 101.19 o 11 5 1 2695.47 2644.49 52.41 o 13 5 1 1358.39 1394.61 28.16 o -12 6 1 1568.36 1733.03 37.12 o -10 6 1 4427.24 4322.11 68.01 o -8 6 1 8113.23 7172.60 104.88 o -6 6 1 24928.59 26015.16 358.43 o -4 6 1 26252.32 28253.83 341.30 o -2 6 1 34627.95 38018.09 397.54 o 0 6 1 28311.54 27218.82 315.49 o 2 6 1 34685.73 38331.07 434.44 o 4 6 1 26230.25 27951.93 310.33 o 6 6 1 24926.15 25787.79 353.76 o 8 6 1 8101.05 7071.53 143.93 o 10 6 1 4421.39 4277.15 70.44 o 12 6 1 1570.10 1736.33 44.33 o -11 7 1 1764.55 1906.39 43.19 o -9 7 1 6179.01 6465.43 97.41 o -7 7 1 15498.13 13586.22 166.07 o -5 7 1 21705.84 19064.73 277.88 o -3 7 1 15647.32 16025.44 245.23 o -1 7 1 33652.77 39110.25 501.79 o 1 7 1 33707.57 38912.32 429.14 o 3 7 1 15666.88 15482.21 228.08 o 5 7 1 21704.93 19268.85 310.32 o 7 7 1 15488.17 13493.67 178.69 o 9 7 1 6170.85 6426.64 105.40 o 11 7 1 1766.59 1892.69 44.11 o -12 8 1 1196.29 1355.62 35.77 o -10 8 1 1924.60 2268.75 50.68 o -8 8 1 11158.41 10633.90 138.86 o -6 8 1 14158.04 13480.25 188.60 o -4 8 1 14275.02 13763.41 362.22 o -2 8 1 14066.21 13283.41 221.80 o 0 8 1 41557.09 40016.10 492.02 o 2 8 1 14100.42 12939.38 217.65 o 4 8 1 14281.64 13514.29 267.89 o 6 8 1 14162.18 13568.58 191.03 o 8 8 1 11148.55 10534.63 143.40 o 10 8 1 1924.63 2256.87 54.27 o 12 8 1 1198.04 1399.17 85.36 o -11 9 1 972.59 1214.34 29.34 o -9 9 1 3027.28 3206.52 62.05 o -7 9 1 11031.47 10617.65 138.21 o -5 9 1 10691.82 9307.78 131.50 o -3 9 1 10259.77 9668.69 315.79 o -1 9 1 14741.64 15803.60 242.17 o 1 9 1 14753.71 15341.71 280.90 o 3 9 1 10253.95 9371.20 211.02 o 5 9 1 10699.60 9395.90 137.90 o 7 9 1 11034.62 10788.20 155.81 o 9 9 1 3023.68 3135.45 63.24 o 11 9 1 974.40 1275.66 36.27 o -10 10 1 1124.97 1133.01 37.53 o -8 10 1 3206.88 3536.65 66.18 o -6 10 1 9279.78 9644.80 139.67 o -4 10 1 7547.97 6940.48 100.15 o -2 10 1 9698.08 8155.97 106.97 o 0 10 1 6013.62 4881.50 76.93 o 2 10 1 9700.15 8185.29 114.09 o 4 10 1 7558.27 6984.77 111.09 o 6 10 1 9294.05 9445.00 143.97 o 8 10 1 3207.47 3350.66 66.01 o 10 10 1 1124.56 1140.35 36.00 o -9 11 1 1022.14 1237.76 35.64 o -7 11 1 3117.75 3291.40 62.44 o -5 11 1 7012.45 6979.78 96.08 o -3 11 1 5976.23 5671.31 85.85 o -1 11 1 2931.44 2990.22 62.36 o 1 11 1 2926.11 3019.00 59.75 o 3 11 1 5984.77 5632.79 89.38 o 5 11 1 7021.54 7045.97 106.87 o 7 11 1 3118.65 3265.37 66.88 o 9 11 1 1023.29 1174.03 42.79 o -8 12 1 1150.38 1286.37 35.06 o -6 12 1 2831.17 3076.09 62.15 o -4 12 1 5074.27 5133.27 81.61 o -2 12 1 2084.04 1840.89 47.98 o 0 12 1 577.20 555.83 30.64 o 2 12 1 2083.62 1900.00 51.73 o 4 12 1 5084.69 4909.63 83.63 o 6 12 1 2831.76 3126.36 66.85 o 8 12 1 1151.12 1276.46 38.52 o -7 13 1 1432.22 1561.81 41.01 o -5 13 1 2527.74 2496.96 52.13 o -3 13 1 2050.60 2083.11 51.25 o -1 13 1 259.89 316.37 30.57 o 1 13 1 259.27 335.25 24.89 o 3 13 1 2054.89 2135.20 49.67 o 5 13 1 2531.56 2437.16 59.60 o 7 13 1 1430.64 1481.58 44.53 o -6 14 1 1672.10 1733.02 41.84 o -4 14 1 1497.68 1588.69 41.46 o -2 14 1 742.41 797.21 29.84 o 0 14 1 32.03 113.92 18.06 o 2 14 1 742.08 723.94 28.84 o 4 14 1 1497.68 1542.33 40.53 o 6 14 1 1671.02 1784.87 60.26 o -3 15 1 899.61 1002.00 28.28 o -1 15 1 394.45 449.15 18.53 o 1 15 1 393.58 454.05 19.97 o 3 15 1 898.58 972.47 34.33 o 0 0 2 59.18 20.70 15.50 o 2 0 2 273.15 293.51 26.50 o 4 0 2 8419.21 9215.55 133.04 o 6 0 2 30943.24 29117.79 349.78 o 8 0 2 31741.19 28983.75 560.10 o 10 0 2 17848.15 16358.25 167.41 o 12 0 2 10491.85 10241.46 111.57 o -13 1 2 6663.60 7178.43 86.47 o -11 1 2 14324.00 12840.21 162.03 o -9 1 2 23154.32 19897.55 206.16 o -7 1 2 31290.56 32358.95 490.19 o -5 1 2 16385.44 18445.96 223.51 o -3 1 2 4368.99 5651.62 113.51 o -1 1 2 27691.55 36255.59 363.29 o 1 1 2 27696.23 36886.16 287.37 o 3 1 2 4334.74 6007.90 133.06 o 5 1 2 16422.56 18333.42 227.56 o 7 1 2 31250.34 31969.02 479.52 o 9 1 2 23205.86 20083.63 201.06 o 11 1 2 14315.97 12970.04 142.54 o 13 1 2 6660.34 6993.04 77.41 o -12 2 2 9420.99 9713.26 105.89 o -10 2 2 18024.62 15940.03 168.12 o -8 2 2 22974.31 20179.67 415.66 o -6 2 2 21679.77 20876.49 274.87 o -4 2 2 5297.35 5366.38 99.27 o -2 2 2 8493.03 10522.14 151.72 o 0 2 2 56.86 68.59 18.44 o 2 2 2 8503.06 10619.51 117.45 o 4 2 2 5306.86 5559.61 98.58 o 6 2 2 21649.14 21418.75 308.88 o 8 2 2 22996.83 19710.26 263.69 o 10 2 2 18045.38 15843.66 173.85 o 12 2 2 9410.30 9838.32 116.31 o -13 3 2 5269.31 6078.68 67.62 o -11 3 2 12029.18 11378.67 121.45 o -9 3 2 17907.94 14915.44 156.74 o -7 3 2 13376.24 12941.70 216.32 o -5 3 2 6795.99 7315.00 186.97 o -3 3 2 14588.88 20462.18 254.15 o -1 3 2 5529.71 6469.79 97.44 o 1 3 2 5559.50 6422.08 91.11 o 3 3 2 14615.38 20724.23 183.33 o 5 3 2 6777.25 7486.94 116.30 o 7 3 2 13401.95 12790.26 187.88 o 9 3 2 17914.71 14979.63 173.86 o 11 3 2 12036.97 11428.36 137.73 o 13 3 2 5265.10 5912.97 85.88 o -12 4 2 7024.14 7564.06 100.10 o -10 4 2 12512.12 11577.84 132.81 o -8 4 2 12258.41 10502.92 143.48 o -6 4 2 5652.27 4987.17 157.70 o -4 4 2 4497.12 4371.54 102.25 o -2 4 2 1016.20 1064.39 47.49 o 0 4 2 4794.51 4388.52 94.10 o 2 4 2 1020.26 1056.45 39.90 o 4 4 2 4518.32 4551.90 100.14 o 6 4 2 5653.93 5063.83 124.10 o 8 4 2 12256.84 10556.67 140.92 o 10 4 2 12518.84 11464.95 142.49 o 12 4 2 7029.17 7457.37 191.26 o -13 5 2 2187.68 2376.35 42.83 o -11 5 2 7759.03 7840.02 108.77 o -9 5 2 8997.26 7749.17 100.84 o -7 5 2 5447.79 4600.93 131.93 o -5 5 2 6421.72 8553.08 143.19 o -3 5 2 716.04 814.04 44.29 o -1 5 2 7914.58 10317.42 141.02 o 1 5 2 7885.79 10520.55 147.20 o 3 5 2 720.29 841.62 41.31 o 5 5 2 6455.45 8185.16 134.28 o 7 5 2 5437.66 4834.65 142.72 o 9 5 2 9000.75 7857.35 120.71 o 11 5 2 7762.47 8025.76 116.62 o 13 5 2 2180.01 2321.02 37.40 o -12 6 2 2467.34 2619.70 46.70 o -10 6 2 6135.87 6141.15 93.63 o -8 6 2 3991.60 4128.65 78.46 o -6 6 2 1603.41 1528.37 85.77 o -4 6 2 722.06 771.45 56.06 o -2 6 2 10263.40 11087.84 154.01 o 0 6 2 17459.12 16104.01 213.60 o 2 6 2 10267.08 11329.49 177.82 o 4 6 2 713.33 782.82 53.71 o 6 6 2 1619.71 1563.35 86.14 o 8 6 2 3994.90 3847.56 85.88 o 10 6 2 6143.14 6117.35 95.93 o 12 6 2 2456.14 2544.39 46.47 o -11 7 2 2091.67 2050.10 44.01 o -9 7 2 3646.20 3520.15 70.66 o -7 7 2 1724.52 1472.76 50.62 o -5 7 2 119.59 81.48 52.80 o -3 7 2 6503.79 6276.09 159.38 o -1 7 2 22141.53 24661.30 330.50 o 1 7 2 22164.71 24244.82 284.40 o 3 7 2 6473.16 6214.19 143.52 o 5 7 2 120.90 105.88 53.50 o 7 7 2 1740.11 1438.02 61.36 o 9 7 2 3652.62 3642.33 75.15 o 11 7 2 2078.41 2114.78 48.70 o -12 8 2 647.64 667.84 24.77 o -10 8 2 1416.52 1534.30 39.24 o -8 8 2 1648.44 1777.56 52.37 o -6 8 2 336.73 397.20 31.85 o -4 8 2 4463.41 5294.53 239.64 o -2 8 2 16253.13 16180.28 252.01 o 0 8 2 34743.94 34253.46 436.27 o 2 8 2 16218.05 15693.18 233.06 o 4 8 2 4465.81 5033.52 157.58 o 6 8 2 333.56 409.08 44.37 o 8 8 2 1662.57 1765.14 57.45 o 10 8 2 1404.36 1508.88 44.56 o 12 8 2 645.86 700.67 44.40 o -11 9 2 399.66 484.36 19.37 o -9 9 2 349.21 385.03 24.74 o -7 9 2 462.68 479.10 30.59 o -5 9 2 2813.72 2357.49 62.21 o -3 9 2 12118.92 10629.07 228.97 o -1 9 2 25928.43 25622.25 338.11 o 1 9 2 25854.59 24516.14 384.87 o 3 9 2 12127.06 9977.82 208.51 o 5 9 2 2810.39 2317.09 66.79 o 7 9 2 460.43 486.29 37.36 o 9 9 2 346.80 370.56 28.94 o 11 9 2 398.22 573.59 53.29 o -10 10 2 121.86 161.52 15.58 o -8 10 2 164.13 162.70 20.63 o -6 10 2 2168.73 2349.24 61.17 o -4 10 2 7955.87 7922.44 106.30 o -2 10 2 21068.87 19090.38 187.10 o 0 10 2 22345.52 18508.83 186.45 o 2 10 2 21043.80 19176.46 213.41 o 4 10 2 7956.39 7757.59 117.61 o 6 10 2 2155.74 2265.31 66.27 o 8 10 2 164.55 174.50 27.54 o 10 10 2 122.60 198.20 38.51 o -9 11 2 2.20 15.85 13.85 o -7 11 2 733.11 750.09 32.94 o -5 11 2 6098.38 5803.05 85.33 o -3 11 2 14421.48 13208.42 151.88 o -1 11 2 20211.87 19125.25 190.71 o 1 11 2 20218.69 18695.55 188.65 o 3 11 2 14398.57 12660.46 160.16 o 5 11 2 6080.37 5591.36 103.17 o 7 11 2 739.74 750.77 50.02 o 9 11 2 2.20 -5.07 21.00 o -8 12 2 151.18 171.71 15.95 o -6 12 2 2254.95 2308.26 51.18 o -4 12 2 10315.30 10735.07 127.96 o -2 12 2 14191.79 13418.36 140.69 o 0 12 2 19139.93 17273.84 174.29 o 2 12 2 14198.61 13390.39 156.45 o 4 12 2 10284.95 10072.80 133.78 o 6 12 2 2267.54 2232.18 53.42 o 8 12 2 152.37 175.11 23.22 o -7 13 2 632.88 674.70 27.70 o -5 13 2 4220.15 4276.54 71.52 o -3 13 2 11096.02 11454.89 144.24 o -1 13 2 14725.82 15295.02 162.99 o 1 13 2 14733.28 15102.23 156.74 o 3 13 2 11082.82 11268.20 135.55 o 5 13 2 4227.69 4101.76 83.41 o 7 13 2 635.74 679.74 27.59 o -6 14 2 1323.42 1314.77 28.82 o -4 14 2 4978.82 5214.83 74.70 o -2 14 2 10846.70 11395.69 124.81 o 0 14 2 11743.97 11382.77 117.32 o 2 14 2 10841.24 11005.33 135.50 o 4 14 2 4991.66 5164.83 78.82 o 6 14 2 1324.69 1332.39 34.00 o -3 15 2 5485.61 5562.16 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