#------------------------------------------------------------------------------ #$Date: 2021-05-07 08:38:59 +0300 (Fri, 07 May 2021) $ #$Revision: 265041 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/23/2022373.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_2022373 _cell_angle_alpha 90.000 _cell_angle_beta 93.844 _cell_angle_gamma 90.000 _cell_length_a 9.9325 _cell_length_b 9.0196 _cell_length_c 12.3942 _exptl_crystal_F_000 516.00 _reflns_d_resolution_high 0.8083 _cod_data_source_file dv3004mona16cultsup2.hkl _cod_data_source_block mona16cult _shelx_title ' Mono16CuLT in P21 100K' _shelx_refln_list_code 4 _shelx_f_calc_maximum 137.36 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, 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 1 -11 0 79.58 94.43 14.11 o 2 -11 0 6.86 23.53 11.11 o 0 -10 0 95.80 105.07 16.83 o 1 -10 0 102.64 121.54 14.23 o 2 -10 0 212.79 178.36 24.16 o 3 -10 0 18.31 30.10 8.08 o 4 -10 0 30.97 45.16 8.48 o 5 -10 0 32.32 17.75 6.26 o 1 -9 0 369.48 355.14 17.93 o 2 -9 0 11.62 13.34 7.19 o 3 -9 0 142.33 153.45 14.02 o 4 -9 0 16.66 25.06 11.90 o 5 -9 0 68.44 94.86 14.22 o 6 -9 0 70.46 89.37 16.07 o 7 -9 0 42.22 43.53 10.35 o 0 -8 0 265.78 257.44 20.40 o 1 -8 0 638.61 606.82 19.47 o 2 -8 0 506.88 509.46 19.97 o 3 -8 0 139.97 152.51 14.44 o 4 -8 0 545.88 523.92 30.94 o 5 -8 0 61.58 60.75 15.97 o 6 -8 0 80.60 94.29 15.44 o 7 -8 0 46.66 36.05 11.66 o 8 -8 0 26.51 49.80 11.96 o 1 -7 0 512.46 494.80 15.98 o 2 -7 0 131.11 128.39 9.63 o 3 -7 0 411.61 418.88 17.79 o 4 -7 0 62.37 69.16 10.91 o 5 -7 0 8.45 5.59 8.91 o 6 -7 0 54.04 70.95 11.88 o 7 -7 0 63.87 86.30 13.86 o 8 -7 0 165.53 170.31 16.65 o 9 -7 0 39.43 34.03 6.16 o 0 -6 0 1103.78 1079.92 84.37 o 1 -6 0 139.71 117.58 22.34 o 2 -6 0 976.41 974.45 26.00 o 3 -6 0 410.42 415.63 14.33 o 4 -6 0 1158.52 1210.30 25.82 o 5 -6 0 179.25 166.76 12.19 o 6 -6 0 174.01 161.57 17.58 o 7 -6 0 143.64 124.66 16.42 o 8 -6 0 202.95 234.60 18.80 o 9 -6 0 115.40 127.99 14.85 o 10 -6 0 11.40 19.12 13.05 o 1 -5 0 364.34 354.45 31.64 o 2 -5 0 1324.55 1396.71 59.80 o 3 -5 0 1208.94 1216.94 78.29 o 4 -5 0 95.61 106.55 15.63 o 5 -5 0 868.24 867.03 25.87 o 6 -5 0 229.45 248.66 20.88 o 7 -5 0 715.81 712.14 46.40 o 8 -5 0 507.22 543.77 27.93 o 9 -5 0 85.84 67.11 18.25 o 10 -5 0 229.23 228.48 20.56 o 0 -4 0 1796.96 1584.91 78.28 o 1 -4 0 2391.29 2477.02 75.66 o 2 -4 0 4639.58 4702.90 94.32 o 3 -4 0 1295.12 1345.77 72.66 o 4 -4 0 758.52 733.47 53.06 o 6 -4 0 279.56 292.85 21.77 o 7 -4 0 738.96 714.20 36.90 o 8 -4 0 131.82 154.21 15.71 o 9 -4 0 381.63 332.99 24.53 o 10 -4 0 112.52 108.92 14.29 o 11 -4 0 165.22 165.87 15.25 o 1 -3 0 6363.61 6278.01 90.65 o 2 -3 0 1218.89 1274.58 41.67 o 3 -3 0 2175.49 2162.93 76.36 o 4 -3 0 208.72 201.73 25.45 o 6 -3 0 145.79 139.29 22.69 o 7 -3 0 1059.23 1074.05 46.32 o 8 -3 0 162.03 172.43 23.09 o 9 -3 0 66.70 52.84 16.65 o 10 -3 0 219.16 237.73 23.91 o 11 -3 0 25.77 23.99 8.83 o 0 -2 0 4642.81 4525.05 83.68 o 1 -2 0 7302.98 7278.05 75.68 o 2 -2 0 3132.09 2978.18 47.63 o 3 -2 0 126.74 121.43 12.52 o 4 -2 0 373.08 351.90 21.17 o 5 -2 0 2125.77 2250.43 97.93 o 6 -2 0 1001.79 1019.34 73.10 o 7 -2 0 183.33 177.28 23.75 o 8 -2 0 656.29 659.74 80.35 o 9 -2 0 448.10 430.69 35.31 o 10 -2 0 92.19 72.54 20.48 o 11 -2 0 136.94 127.23 15.20 o 12 -2 0 11.39 6.33 10.73 o 1 -1 0 5376.10 5296.34 49.12 o 2 -1 0 1276.22 1256.16 18.13 o 3 -1 0 1206.58 1163.25 26.42 o 4 -1 0 1536.84 1600.96 30.63 o 5 -1 0 2908.84 3073.78 129.43 o 6 -1 0 672.94 628.17 59.01 o 7 -1 0 1001.42 986.32 35.57 o 8 -1 0 168.39 196.47 22.08 o 9 -1 0 374.77 349.15 29.42 o 10 -1 0 112.07 132.76 18.45 o 11 -1 0 26.99 -1.39 22.59 o 1 0 0 5636.30 5582.06 56.42 o 2 0 0 4413.38 4366.49 60.10 o 3 0 0 80.79 78.92 10.58 o 4 0 0 1557.02 1489.54 43.94 o 5 0 0 1801.50 1926.26 95.07 o 6 0 0 835.69 865.06 41.50 o 7 0 0 291.12 325.11 30.72 o 8 0 0 218.10 250.14 31.08 o 9 0 0 8.39 21.98 30.25 o 10 0 0 11.40 -2.44 24.44 o 11 0 0 95.90 99.69 27.84 o 1 1 0 5443.49 5382.07 57.61 o 2 1 0 1280.05 1288.55 42.04 o 3 1 0 1125.40 1076.02 48.98 o 4 1 0 1445.24 1454.57 46.55 o 5 1 0 3054.39 3039.12 75.84 o 6 1 0 659.10 707.54 40.63 o 7 1 0 970.26 1000.82 39.97 o 8 1 0 216.08 224.74 27.28 o 9 1 0 389.36 430.31 56.04 o 10 1 0 135.72 132.93 35.33 o 11 1 0 30.15 21.11 20.18 o 1 2 0 7377.98 7363.47 71.88 o 2 2 0 3236.15 3110.38 65.99 o 3 2 0 142.94 127.84 18.62 o 4 2 0 477.32 484.29 29.67 o 5 2 0 2142.86 2115.88 67.30 o 6 2 0 1007.19 1057.33 52.66 o 7 2 0 134.49 135.92 20.81 o 8 2 0 609.55 629.09 43.20 o 9 2 0 509.21 473.54 54.65 o 10 2 0 98.58 39.45 23.37 o 11 2 0 125.01 123.78 25.10 o 1 3 0 6235.83 6104.03 68.98 o 2 3 0 1283.41 1389.05 43.95 o 3 3 0 2360.35 2329.15 70.79 o 4 3 0 224.81 229.14 21.69 o 5 3 0 1212.32 1221.00 52.59 o 6 3 0 99.50 102.38 18.13 o 7 3 0 943.31 949.58 39.42 o 8 3 0 207.96 160.18 31.78 o 9 3 0 65.29 82.29 26.10 o 10 3 0 208.76 228.07 31.49 o 3 4 0 1345.14 1408.82 52.87 o 4 4 0 828.39 785.47 44.61 o 5 4 0 581.72 573.04 36.63 o 6 4 0 241.18 210.48 41.92 o 7 4 0 712.93 776.10 73.06 o 3 5 0 1173.13 1205.86 81.31 o 4 5 0 70.73 62.97 23.86 o 5 5 0 863.26 1024.42 85.62 o 6 5 0 264.70 303.37 51.94 o 1 6 0 145.15 164.49 27.90 o 2 6 0 941.85 963.13 70.67 o 3 6 0 429.44 473.44 55.51 o 4 6 0 1186.52 1227.40 91.52 o 5 6 0 197.78 233.43 42.78 o 2 7 0 116.76 122.37 30.47 o 3 7 0 374.25 356.07 45.18 o -1 -11 1 23.50 38.74 11.93 o -5 -10 1 68.86 78.25 10.25 o -4 -10 1 129.12 128.14 15.03 o -3 -10 1 29.69 33.33 17.27 o -2 -10 1 55.28 57.47 14.53 o -1 -10 1 16.03 28.41 9.18 o 0 -10 1 32.90 57.38 11.35 o 1 -10 1 21.22 29.50 8.87 o 2 -10 1 4.14 -0.20 7.94 o 3 -10 1 137.94 140.65 8.88 o 4 -10 1 10.77 21.50 20.86 o 5 -10 1 138.85 133.23 10.86 o -7 -9 1 54.24 58.18 10.55 o -6 -9 1 2.65 19.14 25.01 o -5 -9 1 76.59 68.63 23.12 o -4 -9 1 57.55 76.71 17.57 o -3 -9 1 90.08 100.36 15.86 o -2 -9 1 34.10 46.09 11.71 o -1 -9 1 17.87 16.09 7.25 o 0 -9 1 141.51 137.07 15.32 o 1 -9 1 91.09 76.93 10.66 o 2 -9 1 89.04 103.43 12.42 o 3 -9 1 4.10 -3.65 13.87 o 4 -9 1 180.93 180.37 14.36 o 5 -9 1 73.56 98.70 34.97 o 6 -9 1 7.40 27.54 12.58 o 7 -9 1 60.15 50.49 10.47 o -8 -8 1 346.76 373.46 21.37 o -7 -8 1 53.71 64.19 10.76 o -6 -8 1 3.70 23.24 9.22 o -5 -8 1 115.95 126.06 18.49 o -4 -8 1 125.35 107.40 17.43 o -3 -8 1 323.74 326.26 23.48 o -2 -8 1 249.07 268.59 13.76 o -1 -8 1 411.76 444.33 17.03 o 0 -8 1 156.17 142.72 11.69 o 1 -8 1 14.19 14.69 6.33 o 2 -8 1 35.39 29.01 8.04 o 3 -8 1 239.75 273.12 20.96 o 4 -8 1 17.12 10.92 9.30 o 5 -8 1 609.67 587.45 26.23 o 6 -8 1 244.34 245.43 21.05 o 7 -8 1 17.86 21.15 8.01 o 8 -8 1 6.17 8.69 8.12 o -9 -7 1 126.63 111.17 10.22 o -8 -7 1 19.88 26.06 9.36 o -7 -7 1 400.08 418.21 24.10 o -6 -7 1 94.64 67.59 16.29 o -5 -7 1 271.32 249.42 17.32 o -4 -7 1 188.82 207.89 19.48 o -3 -7 1 394.77 389.32 19.46 o -2 -7 1 285.39 287.62 12.55 o -1 -7 1 181.90 184.77 10.20 o 0 -7 1 761.61 779.37 24.29 o 1 -7 1 255.10 234.45 11.54 o 2 -7 1 171.04 160.27 10.45 o 3 -7 1 81.45 85.05 11.20 o 4 -7 1 556.35 524.45 23.86 o 5 -7 1 42.93 54.69 15.60 o 6 -7 1 883.99 848.68 24.86 o 7 -7 1 173.27 185.40 17.27 o 8 -7 1 136.24 128.97 13.98 o 9 -7 1 65.64 78.34 14.51 o -10 -6 1 87.95 71.30 10.74 o -9 -6 1 8.44 6.65 7.58 o -8 -6 1 253.10 258.60 23.43 o -7 -6 1 130.67 145.29 16.88 o -6 -6 1 1736.43 1715.18 63.46 o -5 -6 1 4.62 -1.09 9.30 o -4 -6 1 398.53 408.08 17.87 o -3 -6 1 648.25 671.12 20.50 o -2 -6 1 1840.98 1933.73 31.79 o -1 -6 1 1076.85 1184.51 88.39 o 0 -6 1 554.25 588.11 46.48 o 1 -6 1 202.21 187.36 26.67 o 2 -6 1 42.12 41.07 6.18 o 3 -6 1 468.52 462.68 17.08 o 4 -6 1 57.40 57.02 7.29 o 5 -6 1 808.36 781.83 24.11 o 6 -6 1 42.39 45.54 10.46 o 7 -6 1 47.39 52.18 10.32 o 8 -6 1 116.82 116.47 17.84 o 9 -6 1 314.23 330.97 17.53 o 10 -6 1 51.16 46.36 9.53 o -10 -5 1 0.23 4.10 10.42 o -9 -5 1 306.02 327.18 29.16 o -8 -5 1 203.30 228.83 19.27 o -7 -5 1 221.58 254.04 28.98 o -6 -5 1 547.78 546.36 27.49 o -5 -5 1 805.80 782.69 25.62 o -4 -5 1 226.87 217.14 16.73 o -3 -5 1 301.05 247.36 38.40 o -2 -5 1 1988.60 2108.18 105.11 o -1 -5 1 1436.39 1427.91 61.41 o 0 -5 1 1153.07 1135.13 54.65 o 1 -5 1 949.51 945.85 49.65 o 2 -5 1 1022.48 993.23 49.72 o 3 -5 1 234.78 271.19 38.61 o 4 -5 1 799.47 872.61 31.39 o 5 -5 1 9.48 7.75 6.98 o 6 -5 1 1002.94 1040.64 37.05 o 7 -5 1 644.03 668.50 31.68 o 8 -5 1 382.94 408.78 37.94 o 9 -5 1 160.86 183.50 23.86 o 10 -5 1 65.26 105.83 24.17 o -11 -4 1 140.00 142.62 18.93 o -10 -4 1 72.66 78.63 13.05 o -9 -4 1 22.97 28.45 12.15 o -8 -4 1 312.35 340.63 29.87 o -7 -4 1 55.23 48.21 14.79 o -6 -4 1 701.18 653.29 30.50 o -5 -4 1 192.02 223.69 31.28 o -4 -4 1 1109.10 1054.64 65.92 o -3 -4 1 866.33 845.54 59.77 o -2 -4 1 693.57 751.27 56.46 o -1 -4 1 2911.93 2772.89 74.07 o 0 -4 1 155.26 161.11 20.53 o 1 -4 1 1105.54 1110.64 46.08 o 2 -4 1 1391.65 1460.36 70.49 o 3 -4 1 1351.01 1374.24 71.52 o 4 -4 1 47.96 18.42 12.27 o 6 -4 1 163.77 189.89 19.34 o 7 -4 1 1634.08 1638.71 54.63 o 8 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-1 1 154.04 162.38 29.43 o 6 -1 1 2835.20 2938.55 124.23 o 7 -1 1 146.39 131.95 14.88 o 8 -1 1 581.90 576.16 31.56 o 9 -1 1 201.00 230.01 25.34 o 10 -1 1 258.62 262.76 25.25 o 11 -1 1 101.68 149.77 30.79 o 12 -1 1 1.62 6.74 10.50 o -12 0 1 157.96 117.66 20.96 o -11 0 1 36.78 40.38 22.12 o -10 0 1 350.20 336.96 49.93 o -9 0 1 109.91 97.82 31.31 o -8 0 1 447.96 414.99 49.76 o -7 0 1 252.99 249.71 26.44 o -6 0 1 2842.02 2989.93 79.27 o -5 0 1 694.70 802.33 37.81 o -4 0 1 6586.33 6610.69 178.48 o -3 0 1 1082.25 986.92 39.08 o -2 0 1 1154.43 1133.03 27.82 o -1 0 1 5664.40 5758.48 64.52 o 0 0 1 274.91 274.67 11.49 o 1 0 1 3003.79 2941.48 48.39 o 2 0 1 2366.79 2243.06 56.90 o 3 0 1 105.06 77.91 17.28 o 4 0 1 160.96 153.69 15.56 o 5 0 1 4.99 16.13 8.67 o 6 0 1 569.66 586.73 58.17 o 7 0 1 1687.13 1677.61 66.34 o 8 0 1 568.92 542.89 43.13 o 9 0 1 1641.74 1663.01 106.25 o 10 0 1 0.51 -19.83 27.09 o 11 0 1 39.90 29.61 31.97 o -12 1 1 23.36 24.12 13.28 o -11 1 1 381.23 406.52 43.50 o -10 1 1 145.73 151.98 34.69 o -9 1 1 130.83 121.41 33.19 o -8 1 1 104.28 71.44 26.33 o -7 1 1 305.43 281.95 23.30 o -6 1 1 639.76 730.81 42.51 o -5 1 1 774.29 825.12 40.83 o -4 1 1 2098.19 2128.53 57.18 o -3 1 1 3099.50 3097.35 87.25 o -2 1 1 906.98 878.38 25.95 o -1 1 1 2352.96 2312.17 53.43 o 0 1 1 1.22 6.61 5.16 o 1 1 1 2722.82 2665.22 51.40 o 2 1 1 9272.75 9273.14 119.87 o 3 1 1 751.34 757.37 43.61 o 4 1 1 2100.48 2036.69 82.89 o 5 1 1 158.39 130.61 17.54 o 6 1 1 2706.82 2851.30 80.49 o 7 1 1 155.18 134.63 21.29 o 8 1 1 631.74 644.84 45.54 o 9 1 1 178.13 201.88 41.43 o 10 1 1 240.45 258.33 48.79 o 11 1 1 93.98 138.25 29.49 o -11 2 1 69.21 43.19 17.66 o -10 2 1 259.26 235.33 38.51 o -9 2 1 140.44 141.50 33.30 o -8 2 1 337.92 385.73 46.59 o -7 2 1 393.32 419.92 27.32 o -6 2 1 929.07 879.00 47.79 o -5 2 1 211.89 208.95 23.03 o -4 2 1 2088.09 2136.02 59.88 o -3 2 1 529.75 491.94 35.66 o -2 2 1 558.42 522.02 21.15 o -1 2 1 8548.10 8328.17 62.38 o 0 2 1 6703.15 6664.42 80.71 o 1 2 1 18772.62 18767.14 76.51 o 2 2 1 629.72 665.86 35.25 o 3 2 1 1222.11 1172.42 54.85 o 4 2 1 397.08 385.79 37.87 o 5 2 1 1016.84 1025.56 47.70 o 6 2 1 873.20 874.31 47.48 o 7 2 1 1276.76 1326.98 60.17 o 8 2 1 525.97 509.22 54.58 o 9 2 1 372.33 359.52 47.29 o 10 2 1 226.92 216.36 36.69 o -10 3 1 186.87 201.27 29.34 o -9 3 1 88.78 73.90 24.43 o -8 3 1 358.99 399.46 44.00 o -7 3 1 1289.57 1355.39 74.49 o -6 3 1 182.96 164.51 22.43 o -5 3 1 2048.85 2015.51 81.34 o -4 3 1 4.42 4.51 10.41 o -3 3 1 2329.53 2274.91 59.14 o -2 3 1 914.57 982.11 28.38 o 0 3 1 378.33 331.21 23.51 o 1 3 1 22.61 27.45 5.98 o 2 3 1 407.34 371.71 26.76 o 3 3 1 5.01 -0.57 11.99 o 4 3 1 1347.09 1337.66 67.32 o 5 3 1 78.18 84.91 16.01 o 6 3 1 1367.72 1500.63 63.88 o 7 3 1 1269.87 1263.45 45.57 o 8 3 1 2167.42 2147.05 99.47 o 9 3 1 56.21 25.60 18.28 o -7 4 1 57.00 121.23 33.54 o -6 4 1 717.43 856.33 76.79 o -5 4 1 176.75 161.28 35.75 o -4 4 1 1043.91 991.53 74.83 o -3 4 1 920.94 852.48 63.82 o -2 4 1 865.66 817.04 56.17 o -1 4 1 2802.64 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