#------------------------------------------------------------------------------ #$Date: 2020-07-07 08:08:54 +0300 (Tue, 07 Jul 2020) $ #$Revision: 254056 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/21/2022186.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_2022186 _cell_angle_alpha 90.000 _cell_angle_beta 95.528 _cell_angle_gamma 90.000 _cell_length_a 18.5318 _cell_length_b 5.9396 _cell_length_c 17.4426 _exptl_crystal_F_000 984.00 _reflns_d_resolution_high 0.8209 _cod_data_source_file sk3752Isup2.hkl _cod_data_source_block I _shelx_title ' s91 in P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 250.13 _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 4 0 0 433.06 533.63 39.51 o 5 0 0 2268.90 2421.04 112.66 o 6 0 0 8629.33 8683.93 458.74 o 7 0 0 735.48 706.61 30.43 o 8 0 0 2649.59 2569.71 191.66 o 9 0 0 0.29 62.08 23.12 o 10 0 0 3325.14 3206.07 236.86 o 11 0 0 662.88 726.20 25.06 o 12 0 0 72.95 154.61 22.13 o 13 0 0 5377.72 5272.61 196.35 o 14 0 0 2762.53 2733.15 40.93 o 15 0 0 2243.64 2222.60 36.90 o 16 0 0 6720.87 6949.69 60.05 o 17 0 0 7101.75 7142.31 60.80 o 18 0 0 1144.25 1260.35 27.68 o 19 0 0 3759.88 3850.65 111.62 o 20 0 0 867.61 960.28 31.98 o 21 0 0 150.04 207.55 44.31 o 22 0 0 0.96 61.89 22.68 o 1 1 0 1583.10 1458.13 80.99 o 2 1 0 9555.07 9496.92 175.84 o 3 1 0 50.35 75.97 31.24 o 4 1 0 23.00 25.93 28.19 o 5 1 0 4638.92 4317.34 50.95 o 6 1 0 65.25 22.02 18.81 o 7 1 0 2805.13 2639.04 34.45 o 8 1 0 8058.27 7708.02 54.80 o 9 1 0 802.56 897.56 20.37 o 10 1 0 206.80 231.76 16.24 o 11 1 0 2.97 8.49 16.15 o 12 1 0 231.99 194.94 15.99 o 13 1 0 130.72 154.32 13.25 o 14 1 0 4.10 30.10 13.74 o 15 1 0 1748.79 1724.74 27.93 o 16 1 0 102.20 131.74 15.47 o 17 1 0 30.19 36.20 14.98 o 18 1 0 737.50 788.78 20.34 o 19 1 0 275.65 276.32 20.00 o 20 1 0 226.34 232.94 20.67 o 21 1 0 540.07 518.12 20.71 o 22 1 0 30.46 29.37 18.07 o 0 2 0 1478.42 1415.49 81.16 o 1 2 0 0.79 3.08 26.16 o 2 2 0 130.83 157.76 32.70 o 3 2 0 2875.71 2675.90 60.31 o 4 2 0 1516.20 1645.13 41.55 o 5 2 0 1616.75 1515.47 35.20 o 6 2 0 688.46 717.78 30.66 o 7 2 0 142.66 145.16 17.57 o 8 2 0 267.58 351.22 18.25 o 9 2 0 903.72 976.66 22.20 o 10 2 0 199.51 217.85 24.12 o 11 2 0 77.42 76.79 16.69 o 12 2 0 1526.96 1552.78 27.49 o 13 2 0 422.05 411.66 17.84 o 14 2 0 256.93 290.65 21.33 o 15 2 0 336.31 360.15 21.61 o 16 2 0 535.72 539.09 18.68 o 17 2 0 34.59 57.11 18.30 o 18 2 0 8.71 -7.80 16.39 o 19 2 0 364.96 370.06 16.75 o 20 2 0 29.41 26.80 16.59 o 21 2 0 34.42 58.96 15.76 o 1 3 0 1550.95 1637.38 37.58 o 2 3 0 285.75 350.68 23.33 o 3 3 0 398.46 364.73 21.75 o 4 3 0 179.45 211.85 26.42 o 5 3 0 2978.20 2741.79 57.76 o 6 3 0 3088.85 2920.26 58.43 o 7 3 0 2065.90 2084.80 34.54 o 8 3 0 4250.72 4114.63 45.45 o 9 3 0 13.97 37.43 15.86 o 10 3 0 0.71 23.19 14.93 o 11 3 0 548.23 517.84 19.29 o 12 3 0 839.22 819.90 27.14 o 13 3 0 119.66 113.27 18.40 o 14 3 0 90.29 144.41 17.86 o 15 3 0 4.28 17.48 17.24 o 16 3 0 382.57 386.49 19.35 o 17 3 0 37.64 64.15 15.61 o 18 3 0 3.90 17.66 16.18 o 19 3 0 104.08 109.78 21.42 o 20 3 0 10.25 5.34 17.46 o 0 4 0 1117.30 1150.36 41.43 o 1 4 0 2737.20 2635.54 130.39 o 2 4 0 148.39 122.74 23.13 o 3 4 0 542.69 516.68 25.78 o 4 4 0 156.01 172.07 21.24 o 5 4 0 0.19 -15.82 21.90 o 6 4 0 12.93 32.62 20.18 o 7 4 0 209.30 223.82 19.26 o 8 4 0 914.59 895.59 24.52 o 9 4 0 392.15 382.96 22.26 o 10 4 0 0.26 -2.10 16.67 o 11 4 0 3.11 12.42 16.45 o 12 4 0 6.71 8.72 15.48 o 13 4 0 181.66 142.15 17.05 o 14 4 0 367.54 370.19 17.96 o 15 4 0 679.36 606.87 23.93 o 16 4 0 99.27 146.27 25.32 o 17 4 0 24.85 -0.13 18.68 o 18 4 0 233.17 249.95 20.50 o 1 5 0 141.56 139.92 21.40 o 2 5 0 128.04 145.80 20.21 o 3 5 0 28.92 14.28 23.25 o 4 5 0 2164.93 2223.49 46.07 o 5 5 0 2122.10 2235.85 34.08 o 6 5 0 10.15 18.24 16.84 o 7 5 0 2292.78 2240.97 25.08 o 8 5 0 279.69 274.77 19.55 o 9 5 0 40.03 38.47 17.60 o 10 5 0 154.39 121.08 16.99 o 11 5 0 173.54 202.02 22.57 o 12 5 0 535.92 536.01 18.86 o 13 5 0 236.21 240.83 18.22 o 14 5 0 75.87 72.84 20.72 o 15 5 0 213.13 232.81 18.41 o 16 5 0 420.95 430.29 19.05 o 0 6 0 1685.21 1639.91 78.30 o 1 6 0 115.82 141.69 21.13 o 2 6 0 44.02 60.55 21.64 o 3 6 0 32.99 27.65 24.71 o 4 6 0 774.96 802.99 20.98 o 5 6 0 47.19 40.74 21.28 o 6 6 0 264.06 227.24 24.54 o 7 6 0 196.25 217.72 22.72 o 8 6 0 54.91 61.27 18.23 o 9 6 0 296.73 310.14 21.19 o 10 6 0 331.15 334.69 19.66 o 11 6 0 235.96 245.56 18.25 o 12 6 0 41.98 52.79 18.52 o 1 7 0 135.29 81.23 29.82 o 2 7 0 10.53 46.44 20.98 o 3 7 0 15.35 34.92 23.48 o 4 7 0 2.09 -13.98 18.28 o 5 7 0 223.13 195.06 26.05 o -22 1 1 626.58 613.51 20.21 o -21 1 1 329.58 336.31 16.58 o -20 1 1 400.73 368.86 18.78 o -19 1 1 0.95 10.52 17.48 o -18 1 1 30.73 18.13 16.20 o -17 1 1 584.88 557.78 17.52 o -16 1 1 434.81 418.28 21.26 o -15 1 1 2862.73 2759.58 41.67 o -14 1 1 306.07 298.13 16.20 o -13 1 1 895.03 845.39 22.17 o -12 1 1 3.15 11.49 19.26 o -11 1 1 4983.82 5176.65 82.96 o -10 1 1 1164.88 997.45 38.94 o -9 1 1 8507.81 8265.46 54.31 o -8 1 1 21025.93 21246.55 118.92 o -7 1 1 522.68 691.86 35.45 o -6 1 1 1648.17 1766.51 40.66 o -5 1 1 14980.08 15163.35 108.91 o -4 1 1 489.46 456.85 30.56 o -3 1 1 8393.45 9100.18 214.10 o -2 1 1 5074.63 4761.48 78.29 o -1 1 1 905.40 640.52 45.87 o 0 1 1 101.62 194.01 43.47 o 1 1 1 6233.50 7548.95 87.92 o 2 1 1 3448.97 3307.27 51.56 o 3 1 1 262.93 208.42 29.03 o 4 1 1 2309.35 2560.87 38.88 o 5 1 1 14649.71 15660.94 188.21 o 6 1 1 269.63 257.61 20.17 o 7 1 1 673.49 691.59 27.68 o 8 1 1 3330.18 3121.23 53.38 o 9 1 1 9048.40 9338.53 46.19 o 10 1 1 3798.84 3378.28 28.77 o 11 1 1 5318.13 5240.81 54.55 o 12 1 1 220.77 192.03 21.15 o 13 1 1 39.83 43.61 13.10 o 14 1 1 5325.45 5363.18 77.61 o 15 1 1 302.86 342.43 18.14 o 16 1 1 0.02 3.20 12.08 o 17 1 1 364.31 388.62 18.59 o 18 1 1 70.58 115.91 18.00 o 19 1 1 182.21 202.00 17.10 o 20 1 1 1181.57 1203.53 25.07 o 21 1 1 23.80 42.93 19.65 o 22 1 1 970.17 1029.56 25.31 o -21 2 1 134.86 141.04 17.98 o -20 2 1 531.65 519.38 23.60 o -19 2 1 912.87 923.06 27.10 o -18 2 1 170.35 154.48 24.10 o -17 2 1 920.35 881.83 19.93 o -16 2 1 1721.28 1800.85 24.10 o -15 2 1 165.65 175.43 25.09 o -14 2 1 332.55 282.63 18.09 o -13 2 1 764.64 752.38 24.16 o -12 2 1 250.57 263.02 17.92 o -11 2 1 39.92 62.58 17.05 o -10 2 1 2281.13 2284.65 31.88 o -9 2 1 280.61 284.24 17.00 o -8 2 1 2705.85 2935.41 40.50 o -7 2 1 1339.72 1543.59 30.71 o -6 2 1 990.55 1130.05 30.89 o -5 2 1 410.53 287.13 28.39 o -4 2 1 1721.03 1276.58 41.97 o -3 2 1 22829.79 21916.76 245.39 o -2 2 1 2852.60 2419.13 69.31 o -1 2 1 4169.99 3890.04 58.51 o 0 2 1 322.88 371.72 30.42 o 1 2 1 1602.67 1541.88 49.82 o 2 2 1 38.38 31.10 26.68 o 3 2 1 389.45 394.81 24.14 o 4 2 1 1150.57 1067.44 29.43 o 5 2 1 285.91 307.13 21.48 o 6 2 1 566.63 726.40 27.76 o 7 2 1 2388.90 2526.84 40.86 o 8 2 1 585.76 711.85 24.34 o 9 2 1 1348.00 1260.05 30.86 o 10 2 1 367.14 427.36 17.17 o 11 2 1 266.34 266.80 14.58 o 12 2 1 1060.11 1050.21 34.60 o 13 2 1 619.67 570.66 19.99 o 14 2 1 1274.72 1318.13 26.43 o 15 2 1 247.72 236.61 18.19 o 16 2 1 2176.05 2299.22 69.96 o 17 2 1 680.77 729.76 19.65 o 18 2 1 43.13 68.51 18.25 o 19 2 1 4.72 41.54 15.34 o 20 2 1 285.36 329.75 26.84 o 21 2 1 19.59 24.06 37.17 o -20 3 1 49.70 89.79 21.38 o -19 3 1 52.94 50.71 22.59 o -18 3 1 281.93 264.25 16.22 o -17 3 1 97.19 98.33 18.02 o -16 3 1 17.73 24.35 20.76 o -15 3 1 131.70 81.32 17.63 o -14 3 1 12.28 32.02 16.00 o -13 3 1 266.37 283.17 19.49 o -12 3 1 706.61 663.09 32.97 o -11 3 1 320.20 261.82 17.43 o -10 3 1 2832.92 2722.80 34.37 o -9 3 1 343.32 347.18 19.69 o -8 3 1 84.36 87.66 19.06 o -7 3 1 1199.17 1181.67 30.84 o -6 3 1 269.39 277.39 25.17 o -5 3 1 993.82 932.22 32.23 o -4 3 1 189.33 162.74 28.27 o -3 3 1 1211.77 1075.54 42.34 o -2 3 1 31.29 64.26 40.28 o -1 3 1 593.92 863.87 34.49 o 0 3 1 1926.71 2068.92 86.96 o 1 3 1 154.21 111.46 22.34 o 2 3 1 1548.78 1734.38 33.54 o 3 3 1 1582.54 1525.66 37.07 o 4 3 1 1193.18 1091.91 30.78 o 5 3 1 27.03 36.60 21.71 o 6 3 1 383.29 419.72 23.06 o 7 3 1 985.23 963.15 21.14 o 8 3 1 35.96 38.52 16.37 o 9 3 1 171.95 137.33 17.69 o 10 3 1 36.22 18.81 14.69 o 11 3 1 96.07 79.35 15.30 o 12 3 1 148.51 140.75 16.37 o 13 3 1 767.60 627.64 21.77 o 14 3 1 0.23 31.19 17.79 o 15 3 1 51.24 35.55 20.29 o 16 3 1 55.92 63.47 14.61 o 17 3 1 28.53 28.18 21.01 o 18 3 1 0.10 5.46 14.91 o 19 3 1 308.20 311.96 22.15 o 20 3 1 190.52 246.09 18.64 o -18 4 1 15.09 43.43 19.91 o -17 4 1 138.68 132.85 19.29 o -16 4 1 575.17 631.15 20.25 o -15 4 1 11.09 10.76 16.59 o -14 4 1 1316.74 1290.32 32.66 o -13 4 1 2.29 3.16 15.43 o -12 4 1 63.57 63.54 17.12 o -11 4 1 418.47 406.41 17.77 o -10 4 1 62.92 69.22 17.43 o -9 4 1 138.47 151.68 18.36 o -8 4 1 2959.88 2821.06 69.67 o -7 4 1 221.22 229.01 17.58 o -6 4 1 133.02 166.57 21.62 o -5 4 1 134.93 144.35 18.61 o -4 4 1 420.72 461.66 30.52 o -3 4 1 3787.47 3773.65 202.66 o -2 4 1 23.89 53.96 21.97 o -1 4 1 29.35 51.90 22.11 o 0 4 1 32.36 12.48 23.67 o 1 4 1 108.70 75.50 21.64 o 2 4 1 154.74 219.73 52.61 o 3 4 1 4923.80 5030.67 70.97 o 4 4 1 739.45 715.66 24.48 o 5 4 1 3756.07 3479.03 42.42 o 6 4 1 31.59 54.35 18.08 o 7 4 1 46.65 97.48 18.77 o 8 4 1 188.41 184.25 16.35 o 9 4 1 677.04 659.16 17.87 o 10 4 1 129.12 136.94 16.05 o 11 4 1 907.07 892.23 23.62 o 12 4 1 34.65 15.31 15.59 o 13 4 1 56.82 41.80 17.06 o 14 4 1 194.00 207.24 17.38 o 15 4 1 42.49 83.93 19.08 o 16 4 1 1188.42 1230.83 20.81 o 17 4 1 220.36 182.43 18.77 o 18 4 1 8.56 2.36 19.68 o -16 5 1 102.68 130.28 21.04 o -15 5 1 317.03 315.83 17.91 o -14 5 1 0.92 12.53 17.46 o -13 5 1 904.87 873.19 20.57 o -12 5 1 0.26 -9.77 18.96 o -11 5 1 1776.88 1733.28 25.73 o -10 5 1 163.12 191.57 19.86 o -9 5 1 358.32 368.21 18.37 o -8 5 1 167.08 170.74 16.38 o -7 5 1 58.51 57.61 17.45 o -6 5 1 2779.85 2726.26 94.76 o -5 5 1 48.60 46.43 19.30 o -4 5 1 29.17 24.55 22.41 o -3 5 1 450.74 430.10 25.90 o -2 5 1 265.27 318.29 21.25 o -1 5 1 34.56 45.04 21.52 o 0 5 1 297.12 295.03 22.86 o 1 5 1 632.36 622.20 31.58 o 2 5 1 157.68 137.30 27.37 o 3 5 1 577.64 627.68 29.13 o 4 5 1 900.10 979.85 29.69 o 5 5 1 5230.89 5724.51 39.14 o 6 5 1 226.03 218.85 16.74 o 7 5 1 340.56 351.36 21.49 o 8 5 1 1018.04 1055.27 22.86 o 9 5 1 232.05 232.01 19.27 o 10 5 1 608.11 592.85 18.92 o 11 5 1 34.45 32.74 16.34 o 12 5 1 110.26 121.81 20.11 o 13 5 1 43.81 64.94 15.76 o 14 5 1 52.98 54.80 23.28 o 15 5 1 776.52 840.76 20.21 o -12 6 1 375.27 408.20 17.22 o -11 6 1 308.75 274.72 22.45 o -10 6 1 124.90 119.35 22.10 o -9 6 1 479.35 488.86 19.12 o -8 6 1 913.04 872.11 22.29 o -7 6 1 4.95 115.97 24.38 o -6 6 1 3.04 12.99 18.09 o -5 6 1 37.73 37.89 27.05 o -4 6 1 379.24 395.22 21.90 o -3 6 1 9.93 22.41 26.96 o -2 6 1 1487.68 1490.10 30.47 o -1 6 1 12.60 52.61 24.46 o 0 6 1 283.90 324.09 22.49 o 1 6 1 104.70 149.26 22.18 o 2 6 1 152.55 145.25 21.89 o 3 6 1 301.14 299.80 18.99 o 4 6 1 8.50 1.13 18.97 o 5 6 1 20.68 70.66 22.05 o 6 6 1 35.81 45.57 18.08 o 7 6 1 108.98 131.09 24.23 o 8 6 1 216.17 239.44 16.27 o 9 6 1 458.23 461.29 19.49 o 10 6 1 223.32 232.82 24.08 o 11 6 1 14.86 63.62 17.07 o 12 6 1 15.16 25.32 16.10 o -5 7 1 179.93 189.01 20.42 o -4 7 1 236.47 208.87 24.10 o -3 7 1 125.36 123.13 20.61 o -2 7 1 28.40 40.23 24.58 o -1 7 1 4.81 -4.23 24.22 o 0 7 1 260.09 245.89 22.90 o 1 7 1 139.07 123.29 25.56 o 2 7 1 18.38 -21.41 27.51 o 3 7 1 204.80 225.29 26.32 o 4 7 1 61.54 77.44 20.81 o 5 7 1 7.62 30.92 28.59 o -22 0 2 107.96 128.33 37.47 o -21 0 2 496.44 586.81 31.21 o -20 0 2 519.76 545.06 24.13 o -19 0 2 2401.66 2568.76 37.48 o -18 0 2 28.18 46.89 21.01 o -17 0 2 6.86 39.94 19.20 o -16 0 2 69.12 69.27 18.21 o -15 0 2 4.17 33.43 20.08 o -14 0 2 820.87 765.50 27.99 o -13 0 2 2389.02 2253.14 32.13 o -12 0 2 77.93 111.11 23.39 o -11 0 2 2625.96 2761.85 37.84 o -10 0 2 10769.04 11377.70 383.53 o -9 0 2 958.06 800.30 29.94 o -8 0 2 87.82 81.46 26.60 o -7 0 2 933.18 733.53 41.93 o -6 0 2 9606.44 9344.15 106.82 o -5 0 2 3588.08 3603.00 89.92 o -4 0 2 1097.66 1112.89 83.94 o -3 0 2 2426.53 2637.33 77.61 o 3 0 2 3443.10 3839.69 67.94 o 4 0 2 4453.85 4653.28 66.18 o 5 0 2 6841.28 6611.19 68.76 o 6 0 2 28088.63 29891.62 408.14 o 7 0 2 418.79 437.27 36.54 o 8 0 2 3475.18 3762.37 96.18 o 9 0 2 2163.33 2319.16 33.54 o 10 0 2 43.44 70.86 24.78 o 11 0 2 85.62 73.79 19.79 o 12 0 2 101.71 101.07 24.34 o 13 0 2 6273.75 6064.05 146.04 o 14 0 2 4371.39 4260.91 73.47 o 15 0 2 359.48 356.66 20.66 o 16 0 2 2433.91 2367.55 36.53 o 17 0 2 540.34 611.56 26.98 o 18 0 2 6.13 29.61 17.91 o 19 0 2 2022.92 2015.37 31.37 o 20 0 2 765.35 770.49 22.95 o 21 0 2 412.94 440.37 36.61 o 22 0 2 4.76 -28.48 28.48 o -22 1 2 275.92 285.92 24.81 o -21 1 2 269.46 280.05 20.77 o -20 1 2 268.24 248.44 18.40 o -19 1 2 238.43 243.55 17.22 o -18 1 2 12.62 3.06 21.36 o -17 1 2 509.54 555.88 24.83 o -16 1 2 233.73 184.32 18.78 o -15 1 2 1191.82 1143.03 23.60 o -14 1 2 3.44 19.32 15.05 o -13 1 2 0.50 21.70 19.45 o -12 1 2 167.11 136.34 15.46 o -11 1 2 239.55 206.93 17.48 o -10 1 2 749.07 760.16 24.22 o -9 1 2 391.05 470.51 24.28 o -8 1 2 554.48 547.79 27.31 o -7 1 2 6110.57 6697.80 49.06 o -6 1 2 582.40 522.99 22.15 o -5 1 2 5285.44 5449.09 52.33 o -4 1 2 534.58 438.44 29.58 o -3 1 2 1864.29 1844.93 50.61 o -2 1 2 15.53 17.88 39.45 o -1 1 2 2745.21 3229.21 108.25 o 0 1 2 727.44 854.68 39.93 o 1 1 2 315.05 384.39 34.63 o 2 1 2 140.48 172.33 25.38 o 3 1 2 648.56 793.63 26.16 o 4 1 2 989.47 1241.72 27.68 o 5 1 2 762.34 729.96 24.34 o 6 1 2 1395.25 1469.96 27.38 o 7 1 2 9.44 33.18 16.27 o 8 1 2 663.25 691.77 17.09 o 9 1 2 386.75 381.24 16.97 o 10 1 2 170.31 177.05 14.55 o 11 1 2 101.81 107.49 14.82 o 12 1 2 3.62 35.00 17.49 o 13 1 2 95.09 82.26 14.16 o 14 1 2 1049.38 1112.47 23.51 o 15 1 2 27.43 16.08 13.77 o 16 1 2 508.59 525.61 14.31 o 17 1 2 0.85 25.92 14.33 o 18 1 2 65.33 71.20 16.44 o 19 1 2 16.63 30.76 14.99 o 20 1 2 23.47 60.74 18.92 o 21 1 2 427.69 485.64 21.62 o -21 2 2 37.65 84.53 17.38 o -20 2 2 236.48 240.87 24.84 o 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