#------------------------------------------------------------------------------ #$Date: 2022-06-02 05:18:24 +0300 (Thu, 02 Jun 2022) $ #$Revision: 275741 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/89/2108994.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_2108994 _cell_angle_alpha 90.000 _cell_angle_beta 104.450 _cell_angle_gamma 90.000 _cell_length_a 10.4613 _cell_length_b 31.2244 _cell_length_c 12.2241 _exptl_crystal_F_000 1928.00 _reflns_d_resolution_high 0.8155 _cod_data_source_file yv5004Isup3.hkl _cod_data_source_block I _shelx_title ' Cu_Nor2_H2O2 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 388.93 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 14263.36 15746.19 164.87 o 2 0 0 17880.89 16634.23 196.87 o 3 0 0 71606.62 73196.29 498.70 o 4 0 0 4316.47 4817.74 137.23 o 5 0 0 3310.04 3849.81 157.30 o 6 0 0 1508.99 1387.05 107.00 o 7 0 0 39.37 22.67 18.25 o 8 0 0 1630.96 1650.78 134.46 o 9 0 0 1685.76 1730.65 99.08 o 10 0 0 2016.27 1946.41 148.43 o 11 0 0 551.37 550.92 72.98 o 12 0 0 732.41 721.49 79.15 o 1 1 0 5746.61 5418.97 82.96 o 2 1 0 10515.39 9443.46 86.30 o 3 1 0 1496.65 1546.36 30.96 o 4 1 0 1601.80 1594.61 76.62 o 5 1 0 327.63 385.27 35.61 o 6 1 0 1977.10 2014.14 90.17 o 7 1 0 229.18 215.28 32.23 o 8 1 0 514.37 460.43 51.91 o 9 1 0 299.16 332.48 31.29 o 10 1 0 396.95 389.92 47.92 o 11 1 0 272.61 320.62 39.60 o 12 1 0 366.21 349.80 40.97 o 1 2 0 31722.96 31501.48 299.48 o 2 2 0 22376.86 23509.46 192.10 o 3 2 0 981.78 885.25 26.74 o 4 2 0 32.18 66.51 13.01 o 5 2 0 8763.68 8394.58 166.96 o 6 2 0 1384.49 1365.76 74.68 o 7 2 0 893.00 1058.50 72.38 o 8 2 0 9014.28 9411.85 232.69 o 9 2 0 179.52 229.32 30.54 o 10 2 0 839.21 784.53 66.64 o 11 2 0 106.93 89.11 21.88 o 12 2 0 2.12 40.56 18.50 o 1 3 0 19621.13 18893.26 148.26 o 2 3 0 1816.78 1954.82 48.13 o 3 3 0 1811.63 1687.39 33.28 o 4 3 0 1886.95 1846.57 101.00 o 5 3 0 1008.16 931.73 73.80 o 6 3 0 2615.30 2980.48 110.16 o 7 3 0 1362.92 1299.41 80.25 o 8 3 0 80.18 79.01 22.73 o 9 3 0 2536.33 2671.23 99.96 o 10 3 0 83.75 120.98 64.45 o 11 3 0 372.77 360.11 41.39 o 12 3 0 3169.73 3125.27 111.86 o 0 4 0 787.96 1331.17 45.31 o 1 4 0 5452.53 4843.98 53.58 o 2 4 0 1511.92 1677.41 45.39 o 3 4 0 11035.34 10961.20 91.83 o 4 4 0 227.14 379.39 27.90 o 5 4 0 1874.82 2164.62 83.57 o 6 4 0 2956.83 2880.85 108.78 o 7 4 0 443.85 430.80 46.68 o 8 4 0 5.62 -3.15 24.00 o 9 4 0 3192.68 3397.32 112.82 o 10 4 0 1283.86 1316.77 84.47 o 11 4 0 1701.73 1708.53 127.44 o 12 4 0 1858.64 1933.64 86.27 o 1 5 0 1713.66 2133.87 36.19 o 2 5 0 2517.88 2900.54 62.47 o 3 5 0 9665.67 10391.99 92.51 o 4 5 0 2628.20 2799.93 77.23 o 5 5 0 2581.18 3100.82 101.32 o 6 5 0 286.14 291.23 34.78 o 7 5 0 6.71 -6.53 17.83 o 8 5 0 1065.10 1164.33 115.48 o 9 5 0 599.93 635.74 60.54 o 10 5 0 17.42 34.87 53.70 o 11 5 0 408.67 394.37 61.89 o 12 5 0 473.88 429.62 40.18 o 0 6 0 26604.21 27326.96 295.01 o 1 6 0 29263.33 28368.97 371.47 o 2 6 0 13475.56 14296.18 158.57 o 3 6 0 32067.68 31847.97 237.74 o 4 6 0 15984.64 16506.35 313.37 o 5 6 0 1311.20 1162.42 62.70 o 6 6 0 1612.17 1601.54 81.34 o 7 6 0 244.08 277.29 55.71 o 8 6 0 876.52 881.03 100.39 o 9 6 0 0.67 -17.58 15.08 o 10 6 0 582.53 578.71 69.06 o 11 6 0 2297.49 2330.30 163.27 o 12 6 0 1368.00 1399.54 68.12 o 1 7 0 2963.49 3161.69 101.95 o 2 7 0 12196.02 13384.01 222.20 o 3 7 0 0.53 16.81 6.46 o 4 7 0 48.37 71.85 11.25 o 5 7 0 3097.51 3652.55 162.80 o 6 7 0 3895.51 4394.99 198.03 o 7 7 0 411.46 389.97 64.12 o 8 7 0 0.58 -16.78 24.03 o 9 7 0 568.95 643.81 85.81 o 10 7 0 64.05 73.20 20.76 o 11 7 0 74.28 76.38 22.34 o 12 7 0 19.38 35.71 10.70 o 0 8 0 5926.85 5214.35 116.01 o 1 8 0 1014.40 971.83 31.01 o 2 8 0 8275.14 8274.39 122.57 o 3 8 0 6649.46 6692.27 96.49 o 4 8 0 9686.78 10351.07 140.65 o 5 8 0 31557.45 32483.74 535.52 o 6 8 0 3.05 3.36 21.88 o 7 8 0 870.79 935.27 98.49 o 8 8 0 1588.83 1772.88 145.16 o 9 8 0 380.49 351.09 44.44 o 10 8 0 812.48 838.03 66.66 o 11 8 0 582.40 651.15 76.51 o 12 8 0 146.43 125.73 18.72 o 1 9 0 7854.04 7806.82 112.23 o 2 9 0 3802.23 4090.38 143.96 o 3 9 0 684.98 751.10 65.50 o 4 9 0 6948.40 7990.07 186.03 o 5 9 0 3792.17 4467.72 185.39 o 6 9 0 286.26 372.68 61.00 o 7 9 0 269.40 283.51 57.26 o 8 9 0 779.59 869.00 102.01 o 9 9 0 529.89 465.13 56.61 o 10 9 0 151.91 165.06 32.87 o 11 9 0 60.63 52.53 16.98 o 12 9 0 10.67 2.98 9.10 o 0 10 0 77562.50 80040.70 798.13 o 1 10 0 370.20 378.61 19.52 o 2 10 0 1522.03 1499.35 44.77 o 3 10 0 11839.72 11013.90 256.40 o 4 10 0 1574.78 1593.74 56.00 o 5 10 0 17826.93 18800.82 406.43 o 6 10 0 3931.63 4134.08 198.37 o 7 10 0 149.85 179.30 47.57 o 8 10 0 4770.28 4893.72 243.07 o 9 10 0 513.32 577.54 57.09 o 10 10 0 1064.65 1146.33 68.02 o 11 10 0 61.50 51.28 15.41 o 1 11 0 10884.04 11317.18 171.85 o 2 11 0 6221.23 6469.34 116.09 o 3 11 0 726.80 858.92 70.96 o 4 11 0 911.37 926.52 57.71 o 5 11 0 1895.00 2249.62 136.86 o 6 11 0 290.12 303.72 57.06 o 7 11 0 423.27 617.08 85.48 o 8 11 0 2215.42 2317.73 167.04 o 9 11 0 557.48 463.97 71.94 o 10 11 0 247.18 195.11 33.21 o 11 11 0 96.02 101.41 23.11 o 0 12 0 5363.56 5880.88 307.61 o 1 12 0 1123.80 982.37 32.76 o 2 12 0 7982.92 7578.19 126.96 o 3 12 0 6578.03 7161.06 153.43 o 4 12 0 3388.24 2988.80 106.58 o 5 12 0 12041.85 12574.72 338.73 o 6 12 0 558.89 500.82 73.36 o 7 12 0 3740.00 4008.24 215.19 o 8 12 0 3597.38 4154.18 128.00 o 9 12 0 936.16 756.52 66.14 o 10 12 0 362.92 436.97 48.87 o 11 12 0 517.39 621.92 47.76 o 1 13 0 32.01 22.92 7.84 o 2 13 0 313.66 401.76 34.92 o 3 13 0 801.70 769.28 51.76 o 4 13 0 1549.75 1346.97 72.96 o 5 13 0 194.78 191.64 42.68 o 6 13 0 894.35 1119.49 107.37 o 7 13 0 890.08 851.83 100.11 o 8 13 0 547.37 531.24 40.26 o 9 13 0 173.77 161.09 32.31 o 10 13 0 131.88 125.79 36.35 o 11 13 0 48.80 12.73 17.39 o 1 14 0 126.17 71.53 14.12 o 2 14 0 10482.23 11398.50 217.23 o 3 14 0 16901.67 15961.96 250.78 o 4 14 0 1749.87 1929.47 90.49 o 5 14 0 174.48 74.35 30.38 o 6 14 0 5511.61 5748.18 250.53 o 7 14 0 2391.98 2450.93 172.78 o 8 14 0 915.93 865.58 50.34 o 9 14 0 151.79 216.97 51.53 o 10 14 0 354.08 428.37 64.98 o 11 14 0 857.54 718.71 68.52 o 1 15 0 3828.10 3928.20 143.65 o 2 15 0 727.15 840.74 54.46 o 3 15 0 551.57 404.75 40.66 o 4 15 0 1008.37 1057.44 68.06 o 5 15 0 171.58 213.10 50.48 o 6 15 0 590.95 608.19 84.79 o 7 15 0 2163.88 2112.11 161.33 o 8 15 0 15.62 22.52 15.62 o 9 15 0 1233.54 1095.17 114.00 o 10 15 0 1.27 25.59 23.55 o 11 15 0 26.88 38.82 21.21 o 0 16 0 16799.59 17056.50 366.07 o 1 16 0 2130.19 2135.48 145.08 o 2 16 0 28518.71 29500.76 357.50 o 3 16 0 2953.64 2875.16 107.47 o 4 16 0 145.85 88.12 22.67 o 5 16 0 8592.49 8247.63 298.65 o 6 16 0 826.79 800.68 95.39 o 7 16 0 258.90 279.16 61.04 o 8 16 0 2245.34 2348.43 119.27 o 9 16 0 211.32 209.46 48.29 o 10 16 0 41.85 20.98 17.20 o 11 16 0 1238.20 1383.61 64.05 o 1 17 0 1741.69 1780.39 77.57 o 2 17 0 1.73 19.99 16.86 o 3 17 0 174.44 227.03 32.31 o 4 17 0 3658.37 3587.82 132.90 o 5 17 0 18.71 8.76 24.55 o 6 17 0 51.93 45.80 25.83 o 7 17 0 646.97 578.65 48.22 o 8 17 0 4.29 -4.29 13.17 o 9 17 0 2710.54 2677.97 174.58 o 10 17 0 0.33 4.08 15.75 o 11 17 0 1.27 6.56 10.17 o 0 18 0 21781.65 21172.27 442.77 o 1 18 0 4594.65 4433.90 126.84 o 2 18 0 1568.79 1835.99 86.23 o 3 18 0 9725.65 8841.47 202.23 o 4 18 0 4.44 -15.45 15.00 o 5 18 0 1122.94 1097.47 111.53 o 6 18 0 2414.07 2526.83 176.12 o 7 18 0 95.12 113.28 20.72 o 8 18 0 906.59 920.06 73.37 o 9 18 0 65.98 42.31 23.28 o 10 18 0 243.40 334.57 38.24 o 1 19 0 156.42 216.88 33.76 o 2 19 0 686.99 690.17 74.92 o 3 19 0 1102.75 1176.02 74.35 o 4 19 0 581.04 449.78 69.68 o 5 19 0 745.30 804.24 97.48 o 6 19 0 833.98 909.63 105.07 o 7 19 0 329.12 371.59 81.16 o 8 19 0 405.20 498.85 54.23 o 9 19 0 187.77 237.34 53.43 o 10 19 0 79.48 53.15 15.91 o 0 20 0 298.14 380.24 61.78 o 1 20 0 5139.45 5025.48 155.94 o 2 20 0 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23 0 0.74 34.31 24.00 o 6 23 0 158.40 152.22 32.70 o 7 23 0 39.30 66.80 34.74 o 8 23 0 57.59 86.89 32.34 o 9 23 0 726.42 708.32 40.21 o 0 24 0 6514.96 6795.13 283.31 o 1 24 0 1453.02 1302.67 110.08 o 2 24 0 7301.19 6758.61 196.61 o 3 24 0 6813.21 6664.97 197.90 o 4 24 0 968.10 830.80 69.80 o 5 24 0 2737.21 2601.90 124.78 o 6 24 0 832.93 883.61 72.50 o 7 24 0 1575.46 1573.12 130.85 o 8 24 0 448.55 442.93 44.94 o 9 24 0 22.35 -1.71 12.47 o 1 25 0 2.90 54.17 24.28 o 2 25 0 1.29 10.04 19.70 o 3 25 0 5719.30 5451.70 180.19 o 4 25 0 41.75 10.62 11.29 o 5 25 0 2.04 13.66 22.88 o 6 25 0 952.94 1011.15 63.47 o 7 25 0 1.03 -5.68 14.67 o 8 25 0 174.78 159.26 38.34 o 9 25 0 38.30 78.29 15.53 o 0 26 0 4047.48 3653.37 215.53 o 1 26 0 2080.18 1762.53 147.48 o 2 26 0 2907.77 2627.75 125.28 o 3 26 0 4283.34 3827.50 105.99 o 4 26 0 65.29 97.50 27.93 o 5 26 0 2160.45 2321.98 118.68 o 6 26 0 1241.83 1147.90 81.76 o 7 26 0 472.49 477.84 69.49 o 8 26 0 743.44 870.76 78.08 o 9 26 0 40.00 25.72 15.22 o 1 27 0 4.77 33.36 25.95 o 2 27 0 2451.04 2290.40 81.75 o 3 27 0 112.70 91.74 18.49 o 4 27 0 5.56 16.86 21.14 o 5 27 0 9.50 36.93 21.44 o 6 27 0 180.21 147.33 30.14 o 7 27 0 45.93 67.64 27.34 o 8 27 0 2.88 12.84 16.18 o 0 28 0 3110.19 3303.31 142.02 o 1 28 0 925.83 1054.83 64.44 o 2 28 0 501.11 508.75 47.18 o 3 28 0 2950.87 3108.16 135.90 o 4 28 0 777.52 774.06 67.68 o 5 28 0 1404.90 1447.59 90.91 o 6 28 0 1428.44 1826.98 133.69 o 7 28 0 149.26 149.93 38.54 o 8 28 0 48.35 38.46 13.84 o 1 29 0 1225.53 1153.45 81.34 o 2 29 0 810.01 881.26 71.88 o 3 29 0 103.91 117.73 28.62 o 4 29 0 0.56 -13.35 16.14 o 5 29 0 94.77 96.37 42.29 o 6 29 0 22.12 29.95 19.78 o 7 29 0 155.12 183.48 48.57 o 8 29 0 43.79 42.30 22.35 o 0 30 0 1.64 2.81 19.76 o 1 30 0 214.74 264.62 70.30 o 2 30 0 4.20 -7.80 16.39 o 3 30 0 285.75 182.46 33.36 o 4 30 0 950.65 1047.00 75.96 o 5 30 0 921.82 1002.75 71.43 o 6 30 0 696.95 617.34 71.57 o 7 30 0 390.67 494.54 39.83 o 1 31 0 70.54 113.82 27.60 o 2 31 0 1.56 -1.43 23.02 o 3 31 0 132.41 114.37 21.44 o 4 31 0 909.26 920.48 55.51 o 5 31 0 2.05 -11.05 11.60 o 6 31 0 11.62 6.29 12.11 o 7 31 0 218.47 272.62 27.54 o 0 32 0 195.29 224.25 50.74 o 1 32 0 2.26 -3.11 15.32 o 2 32 0 36.49 38.92 24.94 o 3 32 0 1137.79 1415.14 68.19 o 4 32 0 446.98 460.11 38.38 o 5 32 0 603.28 524.73 37.80 o 6 32 0 1838.18 1957.36 79.76 o 1 33 0 63.03 40.49 19.21 o 2 33 0 149.32 174.66 31.59 o 3 33 0 105.74 135.96 21.53 o 4 33 0 38.50 46.92 13.53 o 5 33 0 39.70 22.51 10.43 o 6 33 0 55.70 60.46 14.54 o 0 34 0 26.27 39.32 30.80 o 1 34 0 283.25 316.71 41.55 o 2 34 0 846.65 906.67 66.12 o 3 34 0 295.58 305.74 37.79 o 4 34 0 337.16 360.48 43.10 o 5 34 0 1377.87 1512.81 148.47 o 1 35 0 329.15 327.13 39.16 o 2 35 0 113.57 124.81 26.60 o 3 35 0 195.35 170.28 26.71 o 4 35 0 3.44 2.40 8.44 o 5 35 0 379.13 336.14 26.90 o 0 36 0 2020.54 2480.15 142.04 o 1 36 0 24.31 33.41 25.73 o 2 36 0 8.41 6.03 11.12 o 3 36 0 454.85 509.41 53.07 o 4 36 0 146.78 145.76 27.51 o 1 37 0 24.28 40.39 14.36 o 2 37 0 32.92 28.00 11.97 o 3 37 0 71.34 73.94 19.75 o 0 38 0 674.21 760.81 63.87 o 1 38 0 158.93 168.21 22.18 o -12 1 1 281.55 244.86 30.16 o -11 1 1 216.15 247.44 35.25 o -10 1 1 9.28 -11.99 16.00 o -9 1 1 16.12 -1.21 11.49 o -8 1 1 42.91 23.38 14.93 o -7 1 1 99.53 93.40 23.80 o -6 1 1 169.56 156.62 27.20 o -5 1 1 203.72 190.60 24.30 o -4 1 1 201.96 182.67 13.93 o -3 1 1 172.47 188.20 15.85 o -2 1 1 114.31 135.27 8.29 o -1 1 1 21.27 31.60 8.00 o 0 1 1 87.92 162.89 8.56 o 1 1 1 0.49 0.74 6.90 o 2 1 1 28.24 27.28 8.76 o 3 1 1 114.78 108.95 11.29 o 5 1 1 447.30 523.32 42.89 o 6 1 1 10.89 1.72 14.00 o 7 1 1 107.47 113.68 27.33 o 8 1 1 10.39 10.41 12.55 o 9 1 1 1.19 11.02 18.65 o 10 1 1 78.59 55.95 18.67 o 11 1 1 0.01 30.36 19.69 o 12 1 1 52.67 30.56 12.91 o -12 2 1 212.56 230.71 30.95 o -11 2 1 27.84 32.22 43.00 o -10 2 1 68.92 44.85 46.59 o -9 2 1 118.49 147.49 30.31 o -8 2 1 263.03 313.89 40.20 o -7 2 1 822.30 863.37 63.35 o -6 2 1 53.08 62.57 16.36 o -5 2 1 89.91 59.34 16.21 o -4 2 1 612.47 534.18 23.09 o -3 2 1 1904.23 1784.00 37.68 o -2 2 1 29.62 26.26 5.53 o -1 2 1 2312.89 2581.74 35.96 o 0 2 1 290.12 291.51 12.54 o 1 2 1 529.26 527.14 31.67 o 2 2 1 879.13 739.18 31.68 o 3 2 1 2967.78 2778.03 46.37 o 5 2 1 33.54 5.40 14.01 o 6 2 1 65.28 92.75 21.65 o 7 2 1 43.24 28.32 18.54 o 8 2 1 12.41 -6.19 17.16 o 9 2 1 371.67 400.01 48.06 o 10 2 1 208.92 135.81 27.37 o 11 2 1 196.72 197.70 73.29 o 12 2 1 261.45 274.14 32.24 o -12 3 1 61.15 74.30 19.32 o -11 3 1 27.39 32.10 23.74 o -10 3 1 167.67 222.88 37.10 o -9 3 1 796.00 790.62 96.30 o -8 3 1 100.03 141.59 29.04 o -7 3 1 370.79 476.52 47.07 o -6 3 1 1952.43 1871.91 84.74 o -5 3 1 1205.36 1069.73 57.25 o -4 3 1 13.68 20.28 5.37 o -3 3 1 485.52 512.68 18.61 o -2 3 1 51.60 47.85 6.81 o -1 3 1 1476.95 1722.07 25.29 o 0 3 1 4.78 38.27 5.91 o 1 3 1 298.68 305.98 22.54 o 2 3 1 1038.23 1123.70 56.51 o 3 3 1 1010.33 951.60 27.15 o 5 3 1 36.16 48.97 16.59 o 6 3 1 44.19 72.27 19.32 o 7 3 1 0.51 -0.63 13.90 o 8 3 1 577.52 656.27 61.71 o 9 3 1 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