#------------------------------------------------------------------------------ #$Date: 2021-12-22 05:13:55 +0200 (Wed, 22 Dec 2021) $ #$Revision: 271580 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/39/2243961.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_2243961 _cell_angle_alpha 90.000 _cell_angle_beta 125.619 _cell_angle_gamma 90.000 _cell_length_a 24.0667 _cell_length_b 8.8282 _cell_length_c 18.8910 _exptl_crystal_F_000 1396.00 _reflns_d_resolution_high 0.7828 _cod_data_source_file zq2269Isup2.hkl _cod_data_source_block I _shelx_title ' Icy2 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 307.71 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 21087.37 22783.70 398.33 o 4 0 0 24864.41 27448.17 390.70 o 6 0 0 5571.88 5980.54 75.47 o 8 0 0 1492.25 1545.98 22.87 o 10 0 0 21014.37 21514.43 218.09 o 12 0 0 1646.10 1588.11 29.63 o 14 0 0 131.12 163.26 9.70 o 16 0 0 5827.17 5590.80 77.34 o 18 0 0 810.03 716.18 19.98 o 20 0 0 8059.20 8005.81 118.67 o 22 0 0 1389.18 1365.96 29.35 o 24 0 0 1034.82 1022.18 30.75 o 1 1 0 227.11 266.53 3.25 o 3 1 0 1087.35 1209.09 18.48 o 5 1 0 25127.51 23687.54 239.79 o 7 1 0 1117.49 1102.13 11.15 o 9 1 0 2916.11 3321.77 29.51 o 11 1 0 2433.88 2408.47 23.20 o 13 1 0 503.53 616.41 10.77 o 15 1 0 9980.18 9808.56 81.85 o 17 1 0 701.83 682.13 13.41 o 19 1 0 91.22 123.31 8.90 o 21 1 0 154.31 192.15 8.83 o 23 1 0 101.03 105.10 6.28 o 0 2 0 30728.26 34890.42 355.55 o 2 2 0 2147.79 1920.55 61.03 o 4 2 0 1976.79 2484.10 42.19 o 6 2 0 3622.84 4410.67 46.58 o 8 2 0 4819.55 4451.23 41.70 o 10 2 0 2374.77 2203.63 37.23 o 12 2 0 15929.36 15424.60 130.13 o 14 2 0 5596.68 5691.16 48.24 o 16 2 0 1033.50 982.60 12.75 o 18 2 0 3077.18 3243.11 35.60 o 20 2 0 90.65 115.19 8.20 o 22 2 0 67.74 80.75 5.51 o 24 2 0 79.84 77.68 5.03 o 1 3 0 140.58 184.88 7.57 o 3 3 0 977.19 770.26 10.36 o 5 3 0 8047.63 8917.52 101.55 o 7 3 0 262.95 284.82 6.46 o 9 3 0 687.20 675.32 11.29 o 11 3 0 378.94 355.01 6.94 o 13 3 0 3315.86 3142.03 32.57 o 15 3 0 793.43 753.56 10.70 o 17 3 0 1095.76 1059.71 14.39 o 19 3 0 483.52 434.09 14.75 o 21 3 0 25.49 31.65 5.66 o 23 3 0 1353.49 1287.33 94.51 o 0 4 0 293.26 371.20 12.66 o 2 4 0 3935.05 4200.48 42.20 o 4 4 0 3352.90 3208.05 32.41 o 6 4 0 2316.60 2750.17 51.45 o 8 4 0 11037.37 10809.17 151.73 o 10 4 0 2941.64 3186.01 37.30 o 12 4 0 9776.36 9490.45 70.75 o 14 4 0 3990.02 3975.85 37.01 o 16 4 0 4360.94 4153.99 54.74 o 18 4 0 1853.94 1956.61 28.92 o 20 4 0 118.55 125.44 7.91 o 22 4 0 535.95 527.88 12.95 o 1 5 0 1187.57 1487.25 22.77 o 3 5 0 333.36 528.44 8.07 o 5 5 0 7622.28 7637.33 70.71 o 7 5 0 11639.12 11705.39 135.22 o 9 5 0 3796.04 4085.89 30.31 o 11 5 0 402.91 380.30 14.45 o 13 5 0 2653.61 2677.78 32.91 o 15 5 0 83.73 106.29 8.53 o 17 5 0 3098.31 3210.66 46.60 o 19 5 0 805.98 868.21 29.22 o 21 5 0 350.51 359.87 12.52 o 0 6 0 2974.29 3165.42 45.23 o 2 6 0 6421.55 6357.55 68.83 o 4 6 0 9703.85 10243.30 99.06 o 6 6 0 3423.01 3464.68 28.87 o 8 6 0 1012.17 1133.35 12.37 o 10 6 0 1656.54 1657.56 18.54 o 12 6 0 106.20 141.07 9.76 o 14 6 0 287.78 283.44 11.10 o 16 6 0 847.91 894.94 19.99 o 18 6 0 175.29 174.72 7.00 o 20 6 0 141.57 159.91 6.41 o 1 7 0 7544.01 7478.14 53.99 o 3 7 0 705.01 641.80 9.40 o 5 7 0 6611.48 6627.32 69.86 o 7 7 0 49.61 68.59 5.96 o 9 7 0 1779.35 1688.75 17.21 o 11 7 0 2041.49 2013.58 24.59 o 13 7 0 949.83 1042.69 15.08 o 15 7 0 67.49 87.24 7.29 o 17 7 0 228.14 285.30 8.16 o 19 7 0 491.47 412.58 14.05 o 0 8 0 144.56 143.34 8.94 o 2 8 0 367.93 411.13 8.06 o 4 8 0 62.27 94.77 7.39 o 6 8 0 346.85 404.43 8.53 o 8 8 0 595.59 601.16 9.14 o 10 8 0 1380.13 1469.02 18.54 o 12 8 0 63.62 67.40 7.02 o 14 8 0 2090.61 2205.12 26.89 o 16 8 0 954.72 935.08 15.02 o 1 9 0 1475.94 1485.96 18.60 o 3 9 0 459.56 416.20 9.27 o 5 9 0 118.18 138.42 7.20 o 7 9 0 198.38 235.60 9.76 o 9 9 0 609.84 640.29 12.74 o 11 9 0 1203.98 1189.36 25.38 o 13 9 0 1191.40 1260.73 29.98 o 15 9 0 6.55 15.55 4.55 o 0 10 0 3108.77 3164.66 58.79 o 2 10 0 800.08 754.46 15.73 o 4 10 0 64.54 71.06 7.41 o 6 10 0 1233.03 1211.07 28.72 o 8 10 0 652.84 636.56 19.71 o 10 10 0 2321.06 2212.99 117.37 o 1 11 0 150.30 149.75 6.84 o 3 11 0 55.26 57.24 5.08 o -25 1 1 63.55 55.44 4.39 o -23 1 1 1946.88 2084.42 23.64 o -21 1 1 2108.22 2171.05 25.36 o -19 1 1 1022.24 872.59 13.45 o -17 1 1 37.88 46.86 6.68 o -15 1 1 5832.32 5465.52 46.60 o -13 1 1 5198.39 5120.91 70.61 o -11 1 1 546.45 427.83 14.27 o -9 1 1 17192.20 18269.12 143.37 o -7 1 1 17786.89 18719.75 175.74 o -5 1 1 3700.92 3814.79 41.70 o -3 1 1 2976.43 3086.22 35.11 o -1 1 1 6089.83 6469.90 96.87 o 1 1 1 5854.15 5883.34 65.16 o 5 1 1 4511.56 5129.11 49.43 o 7 1 1 1315.09 1085.28 19.02 o 9 1 1 17508.53 16742.95 147.82 o 11 1 1 523.40 693.14 10.70 o 13 1 1 1778.68 1788.58 19.20 o 15 1 1 4872.73 4657.18 40.64 o 17 1 1 1224.05 1253.91 16.07 o 19 1 1 361.64 309.47 11.82 o 21 1 1 2527.40 2541.28 40.16 o 23 1 1 2648.84 2805.23 42.39 o -24 2 1 156.89 147.07 5.97 o -22 2 1 572.10 594.60 9.55 o -20 2 1 1724.25 1755.18 26.46 o -18 2 1 5096.18 4974.55 72.99 o -16 2 1 69.89 94.02 6.19 o -14 2 1 5337.39 5427.28 46.27 o -12 2 1 2269.24 2202.62 21.96 o -10 2 1 274.60 253.81 6.28 o -8 2 1 11574.23 12760.54 113.66 o -6 2 1 6604.13 6622.17 75.34 o -4 2 1 26122.07 28926.40 319.37 o -2 2 1 57987.78 57808.63 610.11 o 0 2 1 22707.92 22914.71 253.43 o 2 2 1 93169.60 92420.02 844.19 o 4 2 1 6313.15 7185.70 70.27 o 6 2 1 2691.57 2462.20 21.43 o 8 2 1 2955.64 3351.54 33.94 o 10 2 1 369.30 386.77 7.11 o 12 2 1 4351.70 4648.20 48.23 o 14 2 1 447.89 532.19 9.24 o 16 2 1 886.07 915.78 13.71 o 18 2 1 4136.09 3951.50 52.93 o 20 2 1 502.74 610.56 13.20 o 22 2 1 372.39 360.56 7.81 o -23 3 1 383.52 411.90 10.71 o -21 3 1 8137.73 8198.39 141.75 o -19 3 1 1703.02 1782.09 31.79 o -17 3 1 6977.86 6791.64 77.83 o -15 3 1 788.70 762.17 10.59 o -13 3 1 7170.42 7027.05 53.14 o -11 3 1 10932.67 11201.30 90.37 o -9 3 1 244.84 506.35 9.17 o -7 3 1 132.76 159.17 5.37 o -5 3 1 4299.38 4253.53 49.91 o -3 3 1 5366.70 5783.39 51.88 o -1 3 1 852.93 668.76 8.51 o 1 3 1 13990.65 13335.91 135.30 o 3 3 1 11399.04 9761.28 92.48 o 5 3 1 10528.92 12311.02 115.79 o 7 3 1 2372.38 2679.70 36.23 o 9 3 1 28039.57 26840.86 236.69 o 11 3 1 7446.09 7927.80 73.06 o 13 3 1 2717.98 2609.10 22.04 o 15 3 1 2154.82 2177.96 22.50 o 17 3 1 488.09 580.40 16.93 o 19 3 1 3505.11 3710.05 57.41 o 21 3 1 329.48 396.03 7.48 o 23 3 1 147.47 117.46 9.10 o -22 4 1 1380.17 1366.10 20.01 o -20 4 1 1409.55 1498.14 22.70 o -18 4 1 106.56 128.59 10.41 o -16 4 1 8144.59 8249.48 104.18 o -14 4 1 857.09 745.62 10.72 o -12 4 1 322.61 352.03 7.13 o -10 4 1 2638.24 2809.78 45.11 o -8 4 1 128.16 167.75 5.91 o -6 4 1 22733.71 23176.99 203.37 o -4 4 1 1194.07 1042.80 16.96 o -2 4 1 2036.31 2267.95 30.05 o 0 4 1 4651.53 4891.57 64.44 o 2 4 1 2464.79 2282.06 28.20 o 4 4 1 10864.94 9985.57 84.51 o 6 4 1 1401.71 1391.23 22.78 o 8 4 1 5094.38 4660.99 68.13 o 10 4 1 11830.08 11199.43 95.38 o 12 4 1 1844.18 1779.16 17.86 o 14 4 1 12420.10 12027.29 106.45 o 16 4 1 277.37 279.92 11.44 o 18 4 1 370.41 348.06 13.12 o 20 4 1 894.24 867.43 21.11 o 22 4 1 287.80 319.92 13.75 o -21 5 1 366.30 387.18 10.77 o -19 5 1 179.51 221.81 9.54 o -17 5 1 566.99 587.73 14.14 o -15 5 1 10.41 19.83 8.33 o -13 5 1 133.78 139.12 6.88 o -11 5 1 277.54 240.74 6.45 o -9 5 1 2376.39 2490.33 24.68 o -7 5 1 6788.04 6753.65 72.75 o -5 5 1 2433.08 2634.10 56.94 o -3 5 1 4922.95 5011.98 64.44 o -1 5 1 1249.42 1151.04 18.33 o 1 5 1 1332.42 1237.72 14.29 o 3 5 1 9204.93 9218.44 95.76 o 5 5 1 4673.44 4480.06 55.52 o 7 5 1 1000.39 1074.37 17.96 o 9 5 1 78.65 86.72 5.66 o 11 5 1 5059.75 5007.50 45.76 o 13 5 1 520.45 443.80 11.15 o 15 5 1 108.33 117.03 12.82 o 17 5 1 199.22 217.25 12.88 o 19 5 1 1879.65 1969.44 35.82 o 21 5 1 853.51 803.15 16.55 o -20 6 1 197.64 241.04 10.03 o -18 6 1 276.21 276.91 9.56 o -16 6 1 2927.94 3051.97 49.13 o -14 6 1 136.88 162.79 10.19 o -12 6 1 130.16 161.81 7.61 o -10 6 1 3011.45 2953.40 24.71 o -8 6 1 1251.20 1217.49 21.38 o -6 6 1 1323.46 1451.71 24.40 o -4 6 1 3848.48 3396.04 43.39 o -2 6 1 304.15 214.04 8.28 o 0 6 1 245.49 296.49 8.18 o 2 6 1 157.60 137.76 9.32 o 4 6 1 1568.93 1408.30 14.75 o 6 6 1 500.01 522.60 9.24 o 8 6 1 542.41 476.80 8.36 o 10 6 1 4827.83 4941.58 47.78 o 12 6 1 941.16 972.81 22.37 o 14 6 1 6240.40 6261.63 81.86 o 16 6 1 40.82 40.19 7.39 o 18 6 1 124.42 177.62 9.66 o 20 6 1 97.75 93.30 7.82 o -19 7 1 468.76 476.07 37.58 o -17 7 1 156.26 150.74 6.56 o -15 7 1 43.85 57.01 8.08 o -13 7 1 455.83 472.29 10.58 o -11 7 1 1157.60 1196.63 15.03 o -9 7 1 166.80 175.23 6.50 o -7 7 1 142.71 178.28 7.04 o -5 7 1 6924.88 7153.57 56.78 o -3 7 1 1208.06 1328.16 13.00 o -1 7 1 8130.38 7992.12 59.76 o 1 7 1 1266.50 1344.11 14.61 o 3 7 1 4544.32 4755.53 40.43 o 5 7 1 1096.17 1121.33 12.92 o 7 7 1 1641.39 1603.95 16.65 o 9 7 1 57.99 81.04 6.93 o 11 7 1 53.33 70.73 8.20 o 13 7 1 284.59 305.03 10.44 o 15 7 1 43.16 61.52 8.27 o 17 7 1 72.90 78.64 7.63 o -16 8 1 1417.29 1628.23 22.36 o -14 8 1 1275.84 1332.27 16.13 o -12 8 1 1623.82 1567.73 20.86 o -10 8 1 747.39 785.55 11.75 o -8 8 1 929.68 962.26 13.10 o -6 8 1 252.34 277.71 8.07 o -4 8 1 8151.67 8037.33 91.81 o -2 8 1 6752.64 6770.09 56.45 o 0 8 1 2175.54 2211.33 19.35 o 2 8 1 8293.97 8137.84 81.84 o 4 8 1 85.49 121.34 7.20 o 6 8 1 158.43 186.32 6.70 o 8 8 1 151.55 191.88 7.62 o 10 8 1 85.48 94.86 7.76 o 12 8 1 927.12 916.44 12.84 o 14 8 1 580.30 611.04 15.50 o 16 8 1 143.13 131.08 7.91 o -15 9 1 1012.16 778.08 15.64 o -13 9 1 2024.30 1949.97 85.69 o -11 9 1 132.77 145.62 8.36 o -9 9 1 2826.22 2847.05 34.15 o -7 9 1 1098.77 1107.69 17.50 o -5 9 1 59.22 77.98 6.70 o -3 9 1 1044.89 1108.12 15.05 o -1 9 1 942.15 908.75 13.36 o 1 9 1 1991.27 1978.30 23.20 o 3 9 1 332.47 352.79 10.74 o 5 9 1 167.47 174.60 10.74 o 7 9 1 2631.20 2787.63 37.95 o 9 9 1 87.43 112.45 7.53 o 11 9 1 4277.18 4211.76 171.06 o 13 9 1 3984.94 3603.16 64.93 o -10 10 1 71.65 81.19 6.55 o -8 10 1 106.01 108.23 7.74 o -6 10 1 588.27 561.77 14.92 o -4 10 1 46.20 57.53 6.32 o -2 10 1 43.62 61.56 6.96 o 0 10 1 334.86 377.75 10.05 o 2 10 1 321.40 346.25 10.89 o 4 10 1 88.93 82.18 9.72 o 6 10 1 405.96 405.58 9.85 o 8 10 1 297.86 286.60 8.80 o 10 10 1 1333.56 1030.74 31.89 o -5 11 1 183.31 140.78 7.73 o -3 11 1 8.77 9.48 4.80 o -1 11 1 739.54 690.33 14.52 o 1 11 1 518.68 453.14 19.80 o 3 11 1 171.52 114.11 6.47 o -26 0 2 306.07 281.18 20.66 o -24 0 2 183.06 189.22 10.18 o -22 0 2 742.87 771.30 28.53 o -20 0 2 11005.31 10688.51 127.54 o -18 0 2 709.54 632.58 15.82 o -16 0 2 1681.57 1848.45 24.36 o -14 0 2 487.49 507.12 11.02 o -12 0 2 22735.17 22854.59 255.34 o -10 0 2 14790.85 15200.41 170.31 o -8 0 2 4130.99 4051.08 46.29 o -6 0 2 20854.94 22088.56 271.24 o -4 0 2 9102.32 8982.56 167.48 o -2 0 2 61699.67 62030.57 1082.92 o 0 0 2 9137.36 10325.58 256.20 o 2 0 2 70219.68 68869.41 1204.62 o 4 0 2 960.97 989.98 17.09 o 6 0 2 19155.03 19705.98 244.97 o 8 0 2 3573.33 3238.21 64.42 o 10 0 2 1081.64 1267.20 36.54 o 12 0 2 91.44 138.93 11.28 o 14 0 2 9527.13 8574.61 102.43 o 16 0 2 1078.97 1084.61 21.55 o 18 0 2 3263.46 3644.08 148.26 o 20 0 2 829.01 805.19 21.36 o 22 0 2 4972.75 5514.15 140.33 o -25 1 2 541.65 569.98 10.32 o -23 1 2 63.67 80.20 5.72 o -21 1 2 113.44 126.32 8.60 o -19 1 2 1742.12 1611.08 18.60 o -17 1 2 933.36 959.35 16.02 o -15 1 2 6194.23 6211.54 55.30 o -13 1 2 119.61 147.68 5.50 o -11 1 2 4038.74 3960.22 40.66 o -9 1 2 7074.47 7543.06 73.63 o -7 1 2 4089.86 4075.16 34.78 o -5 1 2 5701.00 5275.44 65.06 o -3 1 2 10342.93 11187.89 104.99 o -1 1 2 239.02 214.23 4.59 o 1 1 2 57280.80 53206.24 874.90 o 3 1 2 6712.17 6728.61 59.76 o 5 1 2 4431.91 4815.03 52.78 o 7 1 2 123.94 146.10 4.58 o 9 1 2 137.39 204.00 6.69 o 11 1 2 2283.81 2364.61 25.02 o 13 1 2 4841.92 4927.07 38.47 o 15 1 2 591.36 762.26 14.07 o 17 1 2 182.88 217.52 9.63 o 19 1 2 522.70 579.46 15.46 o 21 1 2 828.17 914.82 21.40 o 23 1 2 863.91 647.46 18.15 o -24 2 2 4502.62 4407.98 63.35 o -22 2 2 1006.68 1041.55 13.63 o -20 2 2 7099.43 7203.50 92.64 o -18 2 2 4294.28 4261.04 45.58 o -16 2 2 1367.33 1314.96 13.39 o -14 2 2 10821.95 10640.85 91.66 o -12 2 2 1127.39 954.67 11.62 o -10 2 2 854.07 1098.79 19.25 o -8 2 2 1132.10 1734.84 26.91 o -6 2 2 24912.72 25911.33 242.56 o -4 2 2 30304.02 27472.44 290.50 o -2 2 2 1620.54 1793.44 19.91 o 0 2 2 8507.11 9790.29 172.65 o 2 2 2 21885.92 21372.64 198.52 o 4 2 2 3463.56 3270.61 32.51 o 6 2 2 10162.40 9528.18 98.42 o 8 2 2 3017.34 3306.47 50.27 o 10 2 2 8421.03 8167.36 86.46 o 12 2 2 7461.91 7225.11 57.00 o 14 2 2 135.07 150.17 8.06 o 16 2 2 2132.61 2090.42 34.75 o 18 2 2 775.90 855.18 14.24 o 20 2 2 1350.38 1429.68 43.39 o 22 2 2 155.96 141.05 5.45 o -25 3 2 146.20 106.86 5.56 o -23 3 2 470.62 462.88 11.02 o -21 3 2 1817.00 1898.79 25.32 o -19 3 2 350.97 395.18 12.62 o -17 3 2 1187.61 1210.86 15.38 o -15 3 2 1135.62 1092.77 12.20 o -13 3 2 5459.93 4845.65 47.18 o -11 3 2 2883.27 2613.95 26.97 o -9 3 2 542.41 409.38 9.85 o -7 3 2 10045.91 9750.87 87.40 o -5 3 2 167.06 393.26 8.41 o -3 3 2 0.86 25.55 3.36 o -1 3 2 76.37 202.26 5.29 o 1 3 2 14755.44 14035.75 143.12 o 3 3 2 100.43 134.99 4.94 o 5 3 2 3062.61 2736.06 27.20 o 7 3 2 2490.16 2211.57 20.97 o 9 3 2 1620.80 1378.11 20.33 o 11 3 2 4534.97 4443.05 45.00 o 13 3 2 809.53 836.21 10.53 o 15 3 2 232.04 247.51 10.12 o 17 3 2 17.98 32.66 12.96 o 19 3 2 2118.91 2169.27 34.32 o 21 3 2 742.04 667.13 12.10 o -24 4 2 1257.08 945.30 19.10 o -22 4 2 806.87 846.92 16.81 o -20 4 2 1924.48 2081.60 40.36 o -18 4 2 5874.24 5578.72 74.87 o -16 4 2 852.42 941.01 14.03 o -14 4 2 868.79 799.12 11.11 o -12 4 2 1436.66 1415.07 13.84 o -10 4 2 266.34 250.92 7.88 o -8 4 2 244.55 262.32 8.45 o -6 4 2 946.95 740.39 22.06 o -4 4 2 269.93 333.42 13.22 o -2 4 2 644.87 588.34 12.12 o 0 4 2 7590.45 7334.62 90.22 o 2 4 2 4741.80 4591.42 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