#------------------------------------------------------------------------------ #$Date: 2022-05-20 04:39:52 +0300 (Fri, 20 May 2022) $ #$Revision: 275569 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/26/2022612.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_2022612 _cell_angle_alpha 90.000 _cell_angle_beta 100.493 _cell_angle_gamma 90.000 _cell_length_a 14.9867 _cell_length_b 10.8355 _cell_length_c 15.9966 _exptl_crystal_F_000 1336.00 _reflns_d_resolution_high 0.8107 _cod_data_source_file jx30702150012sup2.hkl _cod_data_source_block 2150012 _shelx_title ' nth in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 459.13 _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 0 934.96 979.89 8.44 o 4 0 0 1999.17 2076.89 16.98 o 6 0 0 4421.00 3620.53 30.82 o 8 0 0 926.37 1107.58 16.40 o 10 0 0 5563.29 5883.13 56.08 o 12 0 0 49.81 68.29 12.41 o 14 0 0 1436.04 1699.16 90.09 o 16 0 0 1216.56 1000.47 60.17 o 18 0 0 683.25 697.06 76.62 o 1 1 0 25494.31 25152.02 322.74 o 2 1 0 135.81 61.83 2.31 o 3 1 0 126.40 218.35 3.19 o 4 1 0 25246.83 22961.52 118.83 o 5 1 0 5336.26 5108.92 28.86 o 6 1 0 1043.99 698.85 8.75 o 7 1 0 1905.69 2039.97 15.08 o 8 1 0 293.64 425.13 6.28 o 9 1 0 2908.51 2598.68 20.13 o 10 1 0 488.58 451.06 7.76 o 11 1 0 5196.41 5752.52 56.46 o 12 1 0 2227.19 2357.50 32.91 o 13 1 0 4.40 -2.00 6.40 o 14 1 0 1048.10 1022.36 29.12 o 15 1 0 1079.20 1054.89 33.75 o 16 1 0 35.52 19.41 10.50 o 17 1 0 1008.43 1143.42 43.70 o 18 1 0 561.72 473.98 99.05 o 0 2 0 717.20 603.03 13.40 o 1 2 0 2849.59 4122.68 26.22 o 2 2 0 13544.79 14058.58 77.18 o 3 2 0 10306.38 10584.54 56.55 o 4 2 0 7512.94 7175.57 36.41 o 5 2 0 3266.93 2814.81 19.20 o 6 2 0 3306.30 2796.82 20.07 o 7 2 0 3208.05 3115.96 23.67 o 8 2 0 218.50 264.22 6.06 o 9 2 0 2138.40 1914.62 18.79 o 10 2 0 8717.79 9580.44 69.60 o 11 2 0 191.43 125.27 8.45 o 12 2 0 4073.32 3877.85 46.82 o 13 2 0 1594.68 1791.88 36.07 o 14 2 0 79.58 38.27 9.24 o 15 2 0 356.31 306.81 22.25 o 16 2 0 366.31 280.73 23.34 o 17 2 0 109.86 78.11 16.78 o 1 3 0 969.54 1092.30 12.82 o 2 3 0 9033.11 8710.72 52.03 o 3 3 0 6066.68 5093.95 31.63 o 4 3 0 13027.07 13246.18 77.78 o 5 3 0 849.35 1285.27 10.35 o 6 3 0 9957.79 8471.17 51.71 o 7 3 0 16435.33 17025.67 104.66 o 8 3 0 11993.56 13257.21 88.68 o 9 3 0 630.96 512.04 10.51 o 10 3 0 662.37 621.57 13.73 o 11 3 0 579.55 607.95 16.51 o 12 3 0 85.61 117.08 9.36 o 13 3 0 1333.75 1358.80 26.33 o 14 3 0 1301.07 1307.87 37.57 o 15 3 0 12.70 4.30 8.99 o 16 3 0 93.65 59.85 14.10 o 17 3 0 0.70 -4.82 10.23 o 0 4 0 965.73 583.61 15.86 o 1 4 0 4833.97 5260.44 41.56 o 2 4 0 1067.41 1486.25 15.93 o 3 4 0 23414.83 24262.84 142.61 o 4 4 0 537.49 486.22 7.10 o 5 4 0 198.17 388.65 5.99 o 6 4 0 2837.27 3193.24 23.88 o 7 4 0 5386.03 5053.33 33.51 o 8 4 0 32.57 23.48 3.85 o 9 4 0 11006.44 10749.08 77.52 o 10 4 0 31.36 90.07 6.34 o 11 4 0 2.45 3.31 4.12 o 12 4 0 8.61 29.23 6.47 o 13 4 0 1393.52 1525.73 30.01 o 14 4 0 0.81 -0.79 7.66 o 15 4 0 181.90 148.97 16.18 o 16 4 0 100.32 71.45 14.41 o 17 4 0 63.58 37.57 13.10 o 1 5 0 506.45 530.58 9.29 o 2 5 0 24069.16 23532.57 179.95 o 3 5 0 281.72 219.59 6.71 o 4 5 0 3477.44 3743.04 30.28 o 5 5 0 7977.64 8598.81 63.19 o 6 5 0 1615.40 1582.69 16.28 o 7 5 0 829.85 895.56 10.42 o 8 5 0 4823.05 5444.78 40.08 o 9 5 0 470.73 599.57 17.16 o 10 5 0 265.33 284.89 14.42 o 11 5 0 640.28 625.61 23.05 o 12 5 0 2566.00 2693.32 45.95 o 13 5 0 83.03 78.23 12.23 o 14 5 0 1322.38 1319.29 40.12 o 15 5 0 59.48 37.86 20.20 o 16 5 0 391.17 447.40 47.08 o 0 6 0 8019.40 9615.04 142.04 o 1 6 0 2984.65 3023.56 35.67 o 2 6 0 855.72 745.56 13.00 o 3 6 0 7293.19 7688.80 70.74 o 4 6 0 465.72 389.06 7.73 o 5 6 0 4939.65 4604.12 39.53 o 6 6 0 2250.19 2152.44 23.45 o 7 6 0 3.94 4.50 2.93 o 8 6 0 313.21 283.46 11.09 o 9 6 0 817.48 864.98 24.45 o 10 6 0 1358.10 1347.89 29.53 o 11 6 0 429.88 426.93 20.07 o 12 6 0 1401.88 1490.09 33.86 o 13 6 0 887.22 895.93 28.52 o 14 6 0 321.98 277.65 22.13 o 15 6 0 536.61 515.53 46.56 o 16 6 0 284.18 311.73 39.05 o 1 7 0 5456.31 5639.87 59.21 o 2 7 0 255.86 274.71 9.68 o 3 7 0 652.80 768.79 14.86 o 4 7 0 3745.84 4198.09 37.83 o 5 7 0 1938.09 1990.32 29.07 o 6 7 0 49.53 85.59 5.54 o 7 7 0 63.82 69.91 5.97 o 8 7 0 1.68 14.75 5.98 o 9 7 0 170.07 181.40 13.17 o 10 7 0 834.56 845.84 24.88 o 11 7 0 3694.33 3620.20 55.45 o 12 7 0 313.79 337.18 19.11 o 13 7 0 12.35 12.14 8.35 o 14 7 0 670.73 778.46 45.12 o 15 7 0 1430.37 1582.88 79.77 o 0 8 0 21962.65 23236.71 270.48 o 1 8 0 8.97 13.67 3.23 o 2 8 0 3732.13 3458.15 42.62 o 3 8 0 330.49 406.84 15.68 o 4 8 0 316.85 266.85 11.64 o 5 8 0 425.84 400.43 11.40 o 6 8 0 1770.47 1826.22 29.80 o 7 8 0 9.92 7.08 4.86 o 8 8 0 259.91 232.43 10.49 o 9 8 0 3578.38 3435.10 50.12 o 10 8 0 1520.34 1553.61 32.88 o 11 8 0 2.72 -7.25 7.32 o 12 8 0 353.60 338.50 20.28 o 13 8 0 15.18 15.75 9.12 o 14 8 0 136.24 112.90 16.90 o 1 9 0 2094.14 2137.55 27.53 o 2 9 0 8.59 4.59 5.99 o 3 9 0 1713.90 1843.25 27.85 o 4 9 0 419.77 386.84 14.17 o 5 9 0 5561.50 5354.17 62.64 o 6 9 0 128.24 131.15 12.09 o 7 9 0 1343.60 1395.12 33.25 o 8 9 0 64.01 69.62 12.57 o 9 9 0 237.19 267.49 17.13 o 10 9 0 226.85 221.52 11.84 o 11 9 0 1311.28 1408.02 33.72 o 12 9 0 311.29 312.78 19.63 o 13 9 0 347.37 463.13 27.13 o 0 10 0 427.72 381.77 26.16 o 1 10 0 50.27 61.56 7.99 o 2 10 0 46.87 59.57 6.24 o 3 10 0 607.30 666.67 17.61 o 4 10 0 2551.82 2426.26 48.92 o 5 10 0 503.13 482.20 23.17 o 6 10 0 1414.58 1441.91 35.57 o 7 10 0 1044.71 1176.69 37.39 o 8 10 0 188.77 150.57 13.55 o 9 10 0 568.98 610.19 24.78 o 10 10 0 1347.32 1389.57 39.43 o 11 10 0 131.70 118.43 14.83 o 12 10 0 825.53 920.42 83.07 o 1 11 0 215.82 253.38 16.11 o 2 11 0 913.69 962.15 27.84 o 3 11 0 3.83 0.96 5.58 o 4 11 0 882.75 769.31 24.03 o 5 11 0 856.46 764.99 24.95 o 6 11 0 824.46 842.19 29.90 o 7 11 0 593.28 651.33 28.55 o 8 11 0 1379.60 1408.23 37.26 o 9 11 0 51.32 80.17 14.93 o 10 11 0 165.44 161.42 25.23 o 0 12 0 877.25 855.41 35.06 o 1 12 0 509.99 412.30 19.56 o 2 12 0 284.97 326.44 17.32 o 3 12 0 987.12 1164.74 30.81 o 4 12 0 16.97 10.17 6.59 o 5 12 0 84.85 64.45 9.29 o 6 12 0 0.35 -12.46 7.60 o 7 12 0 762.15 720.41 30.43 o 8 12 0 16.30 25.48 13.83 o 1 13 0 47.27 39.25 8.57 o 2 13 0 925.35 877.79 32.01 o 3 13 0 150.96 141.68 14.90 o 4 13 0 772.12 719.71 33.15 o -17 0 1 931.53 1014.69 119.51 o -15 0 1 2026.78 2208.61 59.02 o -13 0 1 714.89 792.70 35.25 o -11 0 1 2716.29 2862.91 41.15 o -9 0 1 1176.19 1375.87 20.96 o -7 0 1 8546.66 8354.58 71.02 o -5 0 1 7067.13 7185.13 51.77 o -3 0 1 29.00 -2.23 1.12 o -1 0 1 62321.51 49451.69 1986.07 o 1 0 1 42601.99 33696.51 475.39 o 3 0 1 42598.81 42726.68 774.98 o 5 0 1 14226.01 14244.59 100.24 o 7 0 1 10.99 43.56 3.19 o 9 0 1 7904.24 8567.92 70.41 o 11 0 1 7046.12 6883.47 70.28 o 13 0 1 21.54 14.87 9.55 o 15 0 1 4154.47 3885.45 92.26 o 17 0 1 62.92 125.21 35.51 o -18 1 1 358.85 346.55 57.02 o -17 1 1 134.20 170.36 20.66 o -16 1 1 2148.55 2179.64 49.48 o -15 1 1 53.62 59.32 12.05 o -14 1 1 33.91 9.83 7.41 o -13 1 1 155.89 179.51 13.02 o -12 1 1 2700.20 2800.52 36.74 o -11 1 1 199.04 156.36 6.75 o -10 1 1 622.41 513.34 11.84 o -9 1 1 312.61 384.07 7.88 o -8 1 1 745.84 645.64 10.07 o -7 1 1 2385.03 2092.14 16.23 o -6 1 1 9680.53 9018.85 46.61 o -5 1 1 6634.03 4986.68 28.10 o -4 1 1 3532.19 3715.20 20.30 o -3 1 1 44099.74 48027.12 470.47 o -2 1 1 701.96 1114.12 10.63 o -1 1 1 2674.80 2418.98 13.32 o 0 1 1 18914.78 18409.47 202.50 o 1 1 1 559.52 617.91 4.87 o 2 1 1 5446.63 5434.14 26.27 o 3 1 1 4620.58 4514.13 24.07 o 4 1 1 20804.93 20297.28 111.69 o 5 1 1 1824.29 1475.18 12.94 o 6 1 1 11263.06 11856.89 64.31 o 7 1 1 404.54 286.12 7.78 o 8 1 1 1390.80 1582.42 15.66 o 9 1 1 192.76 157.58 5.78 o 10 1 1 9980.80 10996.23 74.37 o 11 1 1 2306.36 2567.79 28.26 o 12 1 1 2252.71 1946.14 29.92 o 13 1 1 1271.78 1181.05 26.70 o 14 1 1 712.79 655.86 26.28 o 15 1 1 743.38 788.46 32.64 o 16 1 1 1326.31 1430.69 75.56 o 17 1 1 1.81 0.71 11.46 o -18 2 1 129.51 144.86 21.17 o -17 2 1 77.69 66.46 16.71 o -16 2 1 219.36 217.94 19.85 o -15 2 1 0.28 -4.82 7.91 o -14 2 1 498.80 563.18 26.03 o -13 2 1 2808.43 2998.67 42.46 o -12 2 1 288.78 211.26 12.01 o -11 2 1 6028.82 6662.96 57.36 o -10 2 1 904.86 744.35 11.28 o -9 2 1 1357.29 1157.26 16.60 o -8 2 1 460.95 574.49 8.39 o -7 2 1 6181.59 6388.93 38.15 o -6 2 1 2349.85 2219.85 16.97 o -5 2 1 3746.96 4010.99 25.14 o -4 2 1 15097.99 16437.00 86.90 o -3 2 1 4164.23 4190.17 24.72 o -2 2 1 55281.84 53607.58 526.71 o -1 2 1 33129.41 31628.01 333.29 o 0 2 1 1274.60 790.21 6.95 o 1 2 1 5790.06 5596.63 33.99 o 2 2 1 1159.58 744.53 7.60 o 3 2 1 19177.82 18886.93 95.41 o 4 2 1 4521.06 4232.07 23.09 o 5 2 1 3000.56 3029.53 20.03 o 6 2 1 2979.13 2292.31 18.43 o 7 2 1 1858.99 1849.34 17.25 o 8 2 1 5208.79 5395.46 38.87 o 9 2 1 831.99 916.90 13.67 o 10 2 1 1244.30 1111.89 16.25 o 11 2 1 727.55 556.43 13.81 o 12 2 1 744.86 865.14 18.27 o 13 2 1 136.34 154.88 11.87 o 14 2 1 1445.55 1319.77 34.63 o 15 2 1 312.33 272.62 31.75 o 16 2 1 4.09 7.23 9.83 o 17 2 1 379.11 499.76 33.40 o -17 3 1 6.59 -10.41 10.08 o -16 3 1 10.84 -3.68 9.82 o -15 3 1 1903.36 2026.59 49.22 o -14 3 1 26.84 18.20 9.05 o -13 3 1 1480.90 1542.09 32.13 o -12 3 1 1772.45 1765.80 29.29 o -11 3 1 383.89 473.57 17.86 o -10 3 1 744.65 663.77 13.98 o -9 3 1 2003.34 1780.29 21.40 o -8 3 1 51.23 146.25 6.41 o -7 3 1 1001.48 696.74 9.08 o -6 3 1 2826.19 3208.25 23.56 o -5 3 1 4637.22 3958.34 24.34 o -4 3 1 5979.51 5172.31 34.68 o -3 3 1 17527.55 17850.60 101.67 o -2 3 1 10002.48 8883.71 56.54 o -1 3 1 2192.83 2049.06 18.23 o 0 3 1 4443.83 4948.82 36.67 o 1 3 1 8542.69 8942.42 53.22 o 2 3 1 23.97 0.85 1.48 o 3 3 1 12525.38 12220.42 74.26 o 4 3 1 6845.95 7952.29 44.74 o 5 3 1 309.14 221.64 4.27 o 6 3 1 13836.07 12924.75 77.44 o 7 3 1 7622.89 9035.95 57.64 o 8 3 1 186.97 149.23 5.24 o 9 3 1 5663.81 5254.79 41.28 o 10 3 1 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o 10 4 1 284.85 325.89 10.42 o 11 4 1 66.24 31.69 5.30 o 12 4 1 2070.70 2078.54 34.30 o 13 4 1 3.60 24.51 6.71 o 14 4 1 512.56 428.23 23.56 o 15 4 1 1.58 -5.26 8.12 o 16 4 1 137.92 105.26 26.43 o 17 4 1 12.51 31.51 12.62 o -17 5 1 9.23 -7.62 17.03 o -16 5 1 15.66 17.79 17.80 o -15 5 1 1639.82 1764.28 75.79 o -14 5 1 342.88 384.69 22.87 o -13 5 1 2124.98 2159.76 35.31 o -12 5 1 751.95 715.94 15.16 o -11 5 1 166.11 180.50 13.56 o -10 5 1 1057.10 1217.20 25.09 o -9 5 1 4486.79 4882.92 48.33 o -8 5 1 482.27 423.84 9.34 o -7 5 1 6370.78 5709.75 37.23 o -6 5 1 14.96 18.86 2.45 o -5 5 1 2892.23 2561.66 22.53 o -4 5 1 1502.62 1506.66 14.16 o -3 5 1 14497.63 13337.39 91.76 o -2 5 1 985.27 865.85 10.81 o -1 5 1 2336.76 2271.27 23.24 o 0 5 1 103.92 96.56 4.37 o 1 5 1 97.77 276.12 8.48 o 2 5 1 19.83 30.89 3.36 o 3 5 1 24274.39 27304.24 208.75 o 4 5 1 5766.47 5876.90 48.39 o 5 5 1 362.44 473.69 9.28 o 6 5 1 4636.96 4675.46 35.33 o 7 5 1 8169.46 8782.97 61.39 o 8 5 1 922.79 981.75 12.50 o 9 5 1 668.57 573.91 18.11 o 10 5 1 88.12 140.94 10.44 o 11 5 1 314.08 340.55 17.77 o 12 5 1 46.86 51.08 9.67 o 13 5 1 3277.19 3130.80 56.58 o 14 5 1 89.44 105.20 20.65 o 15 5 1 240.28 252.58 34.85 o 16 5 1 2.69 7.91 16.58 o -16 6 1 258.79 163.00 30.53 o -15 6 1 258.17 245.59 28.77 o -14 6 1 964.41 999.86 37.44 o -13 6 1 171.75 172.27 14.97 o -12 6 1 58.27 92.76 12.17 o -11 6 1 502.60 489.27 21.45 o -10 6 1 958.59 976.45 25.29 o -9 6 1 1112.72 1132.31 25.97 o -8 6 1 475.66 454.94 12.79 o -7 6 1 635.37 479.05 8.45 o -6 6 1 335.38 249.63 6.52 o -5 6 1 2628.62 2567.69 25.78 o -4 6 1 17296.03 18920.81 140.28 o -3 6 1 453.75 445.84 8.48 o -2 6 1 5695.14 5643.42 45.44 o -1 6 1 7834.36 8668.58 67.60 o 0 6 1 3201.77 3074.05 33.81 o 1 6 1 5469.72 5055.64 49.88 o 2 6 1 5293.24 5294.66 47.80 o 3 6 1 2688.78 2396.10 25.74 o 4 6 1 4850.03 5132.62 48.60 o 5 6 1 1699.48 1625.87 17.85 o 6 6 1 908.28 744.23 11.78 o 7 6 1 88.00 112.50 5.85 o 8 6 1 1846.43 1933.88 27.22 o 9 6 1 684.30 729.41 25.91 o 10 6 1 1.49 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