#------------------------------------------------------------------------------ #$Date: 2021-08-26 05:04:31 +0300 (Thu, 26 Aug 2021) $ #$Revision: 268227 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/24/2022432.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_2022432 _cell_angle_alpha 90.000 _cell_angle_beta 97.465 _cell_angle_gamma 90.000 _cell_length_a 18.4430 _cell_length_b 20.4550 _cell_length_c 12.8170 _exptl_crystal_F_000 1864.00 _reflns_d_resolution_high 0.8409 _cod_data_source_file ep30192sup3.hkl _cod_data_source_block 2 _shelx_title ' p21c_a.res in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 207.32 _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 0 106.42 82.39 3.79 o 5 0 0 3449.40 3322.94 160.84 o 1 1 0 2838.34 2478.20 43.17 o 2 1 0 1541.76 1266.05 26.70 o 3 1 0 42.18 48.23 1.80 o 4 1 0 3376.09 3122.28 97.70 o 6 1 0 369.16 447.08 10.75 o 8 1 0 406.20 418.02 10.15 o 9 1 0 1835.37 1766.08 41.59 o 1 2 0 332.12 318.71 5.66 o 3 2 0 11.84 19.85 2.22 o 4 2 0 5078.57 4879.62 92.12 o 6 2 0 2784.54 2680.98 65.12 o 7 2 0 6862.42 6685.05 154.44 o 8 2 0 4608.29 4881.59 113.09 o 9 2 0 3093.02 2984.73 69.45 o 10 2 0 1360.12 1257.81 34.98 o 11 2 0 6994.34 6719.62 156.32 o 1 3 0 28848.77 31288.86 1439.81 o 4 3 0 3.97 11.78 2.48 o 5 3 0 9643.33 10497.86 484.36 o 6 3 0 10094.15 10499.03 279.72 o 8 3 0 5251.71 4913.37 80.80 o 9 3 0 6019.06 6184.83 171.15 o 10 3 0 16563.50 17427.38 568.99 o 11 3 0 866.86 931.93 67.30 o 12 3 0 4568.22 4229.85 98.40 o 13 3 0 2038.37 2120.22 94.23 o 2 4 0 746.40 764.79 15.68 o 3 4 0 14507.26 15300.90 705.03 o 4 4 0 2061.11 2331.35 42.12 o 5 4 0 131.55 177.71 4.36 o 6 4 0 712.51 655.70 13.15 o 7 4 0 1982.30 2084.50 34.49 o 8 4 0 6441.41 7626.88 149.68 o 9 4 0 1113.57 1270.60 21.29 o 10 4 0 1752.66 2002.95 40.66 o 11 4 0 369.79 445.95 11.67 o 12 4 0 1.29 6.57 4.53 o 13 4 0 2041.74 2013.85 47.40 o 14 4 0 351.05 366.11 9.84 o 15 4 0 9.15 8.78 4.49 o 2 5 0 142.06 146.25 4.40 o 3 5 0 4500.11 3801.80 72.26 o 4 5 0 683.52 545.21 9.91 o 5 5 0 1365.59 1138.48 20.14 o 6 5 0 14763.73 15377.24 501.14 o 7 5 0 18326.48 19435.95 1326.65 o 8 5 0 9762.12 10137.59 165.44 o 9 5 0 9196.50 9596.59 167.57 o 10 5 0 3446.74 3271.99 53.92 o 11 5 0 4137.55 4093.42 67.49 o 12 5 0 3509.20 3432.22 80.16 o 13 5 0 1321.29 1295.68 32.64 o 14 5 0 2996.90 3013.17 70.47 o 15 5 0 1456.07 1496.84 60.47 o 16 5 0 3908.63 3927.06 91.62 o 1 6 0 6739.55 6990.69 132.08 o 2 6 0 11647.46 13198.32 248.37 o 3 6 0 690.18 595.20 12.55 o 4 6 0 3284.76 2951.96 48.81 o 5 6 0 8506.09 8896.90 157.70 o 6 6 0 4172.05 4357.65 93.45 o 7 6 0 722.64 598.51 12.62 o 8 6 0 2310.22 2769.70 58.18 o 9 6 0 15236.78 16866.05 428.66 o 10 6 0 359.02 353.10 13.12 o 11 6 0 13506.50 14373.71 250.98 o 12 6 0 1221.50 1352.66 38.66 o 13 6 0 10681.09 11144.35 257.67 o 14 6 0 1005.26 1105.05 64.18 o 15 6 0 9634.77 9627.55 222.78 o 16 6 0 396.34 454.85 43.39 o 17 6 0 7244.90 7176.31 166.53 o 1 7 0 4967.54 4473.54 84.90 o 2 7 0 23.30 57.04 3.52 o 3 7 0 23220.96 23367.55 1796.40 o 4 7 0 153.24 94.97 3.90 o 5 7 0 4226.19 3801.32 72.44 o 6 7 0 2155.27 2568.99 42.76 o 7 7 0 400.20 300.09 7.65 o 8 7 0 481.45 549.44 11.14 o 9 7 0 8594.38 8963.51 155.11 o 10 7 0 301.84 312.12 7.66 o 11 7 0 854.19 683.06 27.53 o 12 7 0 1181.75 1195.67 20.48 o 13 7 0 91.75 67.14 5.08 o 14 7 0 250.03 268.92 9.45 o 15 7 0 147.99 166.80 11.97 o 16 7 0 850.48 812.78 20.58 o 17 7 0 8.67 11.64 5.24 o 18 7 0 498.23 513.97 19.36 o 0 8 0 10816.77 10015.62 231.34 o 1 8 0 3458.63 3548.25 87.66 o 3 8 0 6264.35 6360.72 104.30 o 4 8 0 26846.73 28410.16 1550.91 o 5 8 0 6272.68 6403.36 105.00 o 6 8 0 10812.75 9869.10 161.27 o 7 8 0 5742.47 5605.15 92.08 o 8 8 0 15495.97 14983.28 261.06 o 9 8 0 3669.76 3517.85 63.39 o 10 8 0 9719.51 9529.20 155.80 o 11 8 0 6268.97 6282.20 103.13 o 12 8 0 5924.10 5707.66 93.79 o 13 8 0 143.37 175.56 4.89 o 14 8 0 758.83 797.39 14.21 o 15 8 0 2481.46 2510.30 62.41 o 16 8 0 766.98 760.90 19.70 o 17 8 0 2436.87 2343.36 55.48 o 18 8 0 320.06 272.68 9.48 o 19 8 0 3367.17 3177.39 118.85 o 1 9 0 26258.28 27098.29 1928.15 o 2 9 0 223.06 387.60 14.17 o 3 9 0 13532.92 14468.69 236.06 o 4 9 0 1761.13 2039.56 39.72 o 5 9 0 1805.60 1593.87 37.82 o 6 9 0 806.83 750.39 17.87 o 7 9 0 11852.03 12740.56 207.90 o 8 9 0 704.18 834.71 18.81 o 9 9 0 4844.70 5157.35 84.88 o 10 9 0 3654.96 3862.13 63.88 o 11 9 0 2090.27 2122.35 35.71 o 12 9 0 1185.95 1215.38 21.13 o 13 9 0 1844.58 1914.45 38.91 o 14 9 0 705.74 749.74 13.62 o 15 9 0 155.64 205.02 9.39 o 16 9 0 2888.45 3055.61 71.99 o 17 9 0 1437.03 1490.61 38.31 o 18 9 0 1360.83 1246.62 53.58 o 19 9 0 96.16 60.82 10.11 o 20 9 0 649.28 609.91 23.14 o 0 10 0 2039.63 2044.77 50.61 o 1 10 0 1664.98 1565.18 39.67 o 2 10 0 686.41 637.02 14.01 o 3 10 0 36.38 60.25 4.18 o 4 10 0 4518.32 4396.42 74.64 o 5 10 0 351.90 303.71 7.10 o 6 10 0 226.09 376.47 8.69 o 7 10 0 7119.59 7418.38 121.60 o 8 10 0 47.23 98.98 4.48 o 9 10 0 1230.82 1086.76 19.20 o 10 10 0 2233.47 2087.85 35.32 o 11 10 0 118.94 100.94 4.78 o 12 10 0 302.99 265.45 6.81 o 13 10 0 726.62 659.66 12.54 o 14 10 0 6.47 13.63 4.42 o 15 10 0 712.55 730.04 13.46 o 16 10 0 171.95 140.20 7.87 o 17 10 0 781.02 722.85 19.35 o 18 10 0 58.04 27.54 10.45 o 19 10 0 659.69 695.95 26.32 o 1 11 0 12235.51 12835.89 554.49 o 2 11 0 120.45 108.86 4.75 o 3 11 0 18691.83 19168.01 312.31 o 4 11 0 654.77 528.21 12.16 o 5 11 0 12590.86 11803.10 235.36 o 6 11 0 9890.30 9820.89 160.68 o 7 11 0 10694.95 10875.24 177.87 o 8 11 0 7099.11 6875.64 112.94 o 9 11 0 4225.78 4197.18 69.52 o 10 11 0 3165.70 2928.09 48.96 o 11 11 0 8673.26 8463.07 138.79 o 12 11 0 2772.30 2662.46 44.76 o 13 11 0 1216.88 1324.90 25.29 o 14 11 0 9035.08 8965.54 146.93 o 15 11 0 331.45 331.65 19.61 o 16 11 0 3998.25 3957.66 65.54 o 17 11 0 170.34 197.27 19.17 o 18 11 0 3667.71 3446.42 147.46 o 19 11 0 193.44 151.11 12.41 o 0 12 0 3784.98 3403.98 80.09 o 1 12 0 175.60 175.63 5.76 o 2 12 0 3052.61 2923.76 48.92 o 3 12 0 2314.36 2503.80 42.17 o 4 12 0 960.22 915.28 16.69 o 5 12 0 763.86 762.76 17.57 o 6 12 0 4739.76 4968.85 82.08 o 7 12 0 2883.41 3007.98 50.31 o 8 12 0 3723.76 3707.26 61.70 o 9 12 0 26.27 36.86 4.60 o 10 12 0 1057.71 1113.67 19.98 o 11 12 0 6509.98 6369.02 104.81 o 12 12 0 1738.12 1835.54 38.17 o 13 12 0 933.11 1017.86 18.46 o 14 12 0 11.43 10.29 4.94 o 15 12 0 1128.38 1168.53 20.64 o 16 12 0 30.65 46.96 4.72 o 17 12 0 704.95 724.22 19.17 o 18 12 0 110.44 126.24 8.84 o 1 13 0 918.15 859.45 15.89 o 2 13 0 27.47 49.57 4.51 o 3 13 0 582.70 552.72 11.14 o 4 13 0 3631.88 3617.52 64.75 o 5 13 0 3111.19 3099.60 51.90 o 6 13 0 2640.32 2614.94 58.77 o 7 13 0 2027.25 2238.43 38.04 o 8 13 0 7714.86 7737.49 127.03 o 9 13 0 7411.48 7172.27 117.94 o 10 13 0 2468.99 2681.22 45.23 o 11 13 0 5.95 20.34 4.96 o 12 13 0 1342.84 1289.04 27.33 o 13 13 0 46.53 45.55 5.26 o 14 13 0 4603.15 4392.31 72.81 o 15 13 0 214.63 223.06 6.94 o 16 13 0 3978.15 3720.34 61.79 o 17 13 0 47.24 53.23 5.31 o 18 13 0 1248.86 1270.31 35.25 o 0 14 0 11546.35 11862.32 274.22 o 1 14 0 741.22 739.59 17.16 o 2 14 0 4782.60 4654.18 77.05 o 3 14 0 1039.16 928.95 17.13 o 4 14 0 5385.31 5518.33 91.07 o 5 14 0 4441.49 4319.24 73.15 o 6 14 0 6478.24 6655.48 109.62 o 7 14 0 8497.63 8463.64 138.93 o 8 14 0 2599.19 2718.06 45.86 o 9 14 0 4969.87 4875.34 80.80 o 10 14 0 14996.22 15291.37 298.43 o 11 14 0 3996.75 3717.98 79.13 o 12 14 0 412.72 474.66 10.56 o 13 14 0 2743.82 2670.90 45.02 o 14 14 0 61.48 63.93 5.62 o 15 14 0 1404.38 1490.87 26.08 o 16 14 0 256.79 238.07 7.30 o 17 14 0 2944.04 2897.43 48.54 o 1 15 0 432.41 436.06 9.86 o 2 15 0 33.37 36.29 4.89 o 3 15 0 315.07 380.32 9.07 o 4 15 0 2053.93 2218.47 37.85 o 5 15 0 1107.52 1178.85 29.10 o 6 15 0 423.58 478.32 10.58 o 7 15 0 103.79 87.74 5.61 o 8 15 0 226.60 286.83 9.37 o 9 15 0 136.04 141.83 6.52 o 10 15 0 3188.04 3348.88 56.15 o 11 15 0 329.15 314.59 11.81 o 12 15 0 4484.99 4253.54 70.69 o 13 15 0 132.29 150.71 9.01 o 14 15 0 4006.75 3702.27 61.72 o 15 15 0 1280.05 1355.01 25.41 o 16 15 0 2048.68 2031.24 34.74 o 17 15 0 86.24 84.87 6.21 o 0 16 0 11029.19 11631.25 269.37 o 1 16 0 486.13 509.13 11.08 o 2 16 0 8174.16 8286.16 136.16 o 3 16 0 37.27 38.83 5.30 o 4 16 0 10099.20 10165.44 166.66 o 5 16 0 586.58 544.78 11.66 o 6 16 0 4410.87 4241.66 70.64 o 7 16 0 1879.28 1840.20 31.91 o 8 16 0 6067.56 6261.26 103.34 o 9 16 0 1636.78 1518.08 26.83 o 10 16 0 2549.47 2407.82 40.99 o 11 16 0 79.17 93.62 6.13 o 12 16 0 151.25 190.28 8.76 o 13 16 0 1376.07 1329.03 23.74 o 14 16 0 696.51 666.13 13.57 o 15 16 0 1727.86 1697.95 29.60 o 16 16 0 660.89 646.23 13.27 o 1 17 0 12233.44 11929.20 195.29 o 2 17 0 314.08 352.26 8.98 o 3 17 0 7225.07 7177.99 118.24 o 4 17 0 938.92 1057.95 19.52 o 5 17 0 9784.62 9919.24 162.65 o 6 17 0 334.25 330.02 12.77 o 7 17 0 2374.98 2393.24 40.87 o 8 17 0 4926.92 4876.32 80.92 o 9 17 0 5389.55 5440.61 90.08 o 10 17 0 467.18 526.76 11.71 o 11 17 0 1918.97 2030.28 34.92 o 12 17 0 3564.98 3522.56 58.98 o 13 17 0 1530.63 1632.12 28.58 o 14 17 0 2454.55 2227.01 38.10 o 15 17 0 583.77 583.28 12.62 o 0 18 0 771.49 733.63 20.80 o 1 18 0 104.36 101.13 6.18 o 2 18 0 0.66 2.27 5.34 o 3 18 0 698.18 643.23 15.03 o 4 18 0 37.01 72.76 6.02 o 5 18 0 222.23 224.03 7.60 o 6 18 0 997.80 1104.73 23.69 o 7 18 0 1596.60 1591.01 32.45 o 8 18 0 41.71 35.02 5.83 o 9 18 0 20.28 24.38 5.76 o 10 18 0 404.82 479.96 10.91 o 11 18 0 7.70 13.73 5.94 o 12 18 0 6.72 5.67 5.91 o 13 18 0 5.97 13.92 6.15 o 14 18 0 500.76 477.59 11.26 o 1 19 0 5826.94 5466.56 94.15 o 2 19 0 111.99 101.29 8.03 o 3 19 0 10432.99 10285.64 193.62 o 4 19 0 705.52 727.70 14.61 o 5 19 0 2038.09 1984.05 34.34 o 6 19 0 915.94 963.29 18.25 o 7 19 0 2173.82 2190.11 41.07 o 8 19 0 2230.25 2232.47 38.23 o 9 19 0 832.07 864.97 16.68 o 10 19 0 2520.10 2491.50 42.36 o 11 19 0 545.18 632.23 13.15 o 12 19 0 1210.07 1235.38 22.45 o 13 19 0 334.83 387.14 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2 23 0 966.00 907.60 17.28 o 3 23 0 670.92 679.55 13.95 o 4 23 0 59.59 72.82 6.45 o 5 23 0 494.67 506.24 11.54 o 6 23 0 409.06 452.61 10.69 o 7 23 0 221.06 270.43 9.09 o 0 24 0 1973.73 1902.65 46.47 o 1 24 0 87.30 83.67 6.49 o 2 24 0 2251.30 2097.86 36.03 o 3 24 0 10.23 11.55 6.24 o -11 1 1 465.33 443.75 31.08 o -8 1 1 11294.84 11238.75 309.89 o -7 1 1 6164.70 5697.37 143.51 o -6 1 1 5317.62 4697.19 76.89 o -5 1 1 8874.74 8065.46 166.51 o -4 1 1 7467.82 6116.55 100.00 o -2 1 1 3422.39 2867.86 66.52 o 0 1 1 7.81 15.21 2.07 o 2 1 1 2666.82 2242.67 56.12 o 3 1 1 1610.15 1316.97 38.30 o 4 1 1 1060.80 972.49 16.28 o 5 1 1 5613.20 4988.88 88.89 o 6 1 1 3.33 34.33 2.22 o 7 1 1 2825.32 2343.38 54.53 o 8 1 1 876.25 834.52 19.81 o -13 2 1 2222.33 2258.91 75.06 o -12 2 1 3536.62 3608.74 131.01 o -11 2 1 3865.86 3948.57 91.79 o -10 2 1 2032.83 2046.48 96.02 o -9 2 1 6138.96 5915.60 112.12 o -8 2 1 6446.10 6087.30 106.50 o -7 2 1 2072.62 1656.86 27.62 o -6 2 1 13319.31 13222.83 609.92 o -5 2 1 3780.31 3464.63 62.87 o -3 2 1 859.17 828.36 15.74 o -2 2 1 1024.92 849.93 15.48 o -1 2 1 10675.23 10299.76 295.34 o 1 2 1 4128.99 3552.54 70.93 o 2 2 1 3156.65 3015.74 70.05 o 5 2 1 10269.29 11928.46 550.01 o 7 2 1 10135.88 10842.38 250.18 o 9 2 1 3690.14 4072.48 94.53 o 10 2 1 6499.19 6445.00 149.41 o 11 2 1 967.92 1032.17 24.53 o -14 3 1 3126.36 3151.71 73.59 o -13 3 1 146.42 173.00 5.66 o -12 3 1 1655.70 1544.12 36.54 o -11 3 1 628.31 600.90 15.06 o -10 3 1 4290.01 4194.50 69.10 o -9 3 1 1685.44 1907.29 35.72 o -8 3 1 6351.32 6669.36 125.94 o -7 3 1 1065.77 1153.28 19.37 o -6 3 1 3504.61 3292.80 54.09 o -5 3 1 10941.94 12423.92 1189.00 o -4 3 1 17027.25 16640.02 766.72 o -2 3 1 146.14 116.71 4.55 o -1 3 1 4860.93 4886.12 79.98 o 0 3 1 279.28 295.55 8.50 o 1 3 1 1238.81 1249.59 25.99 o 2 3 1 15878.57 18380.30 847.05 o 3 3 1 6348.67 6943.57 119.80 o 5 3 1 1634.46 1366.41 40.55 o 6 3 1 9292.10 9615.83 356.52 o 7 3 1 2569.70 2422.31 48.56 o 8 3 1 5660.70 5659.82 121.34 o 9 3 1 36.25 100.19 6.10 o 11 3 1 56.62 63.54 3.73 o 12 3 1 4636.66 4589.40 106.78 o 13 3 1 1032.79 1022.31 24.45 o -16 4 1 1429.97 1207.82 40.89 o -15 4 1 6272.24 6330.24 147.00 o -14 4 1 393.51 490.62 39.62 o -13 4 1 8963.31 8633.38 199.71 o -12 4 1 1824.13 2050.25 140.71 o -11 4 1 16856.77 17092.99 353.21 o -10 4 1 2028.19 2039.62 80.96 o -8 4 1 17013.72 20412.76 469.98 o -7 4 1 7229.25 6743.61 110.25 o -6 4 1 14.00 37.92 2.92 o -4 4 1 5500.73 5244.41 85.90 o -3 4 1 1131.86 818.70 30.03 o -1 4 1 15703.64 15491.11 475.47 o 0 4 1 18749.97 21927.40 1739.82 o 1 4 1 507.51 469.75 13.75 o 3 4 1 3957.78 4550.34 89.47 o 4 4 1 11693.40 11579.85 457.55 o 5 4 1 42.03 67.12 3.17 o 6 4 1 17795.95 22014.60 1014.29 o 9 4 1 11646.58 12563.54 236.84 o 10 4 1 3546.49 3368.54 64.39 o 11 4 1 7090.26 7013.92 162.39 o 12 4 1 7854.46 8318.19 192.45 o 13 4 1 1745.60 1573.80 37.35 o 14 4 1 166.84 168.92 16.60 o -17 5 1 202.76 125.98 9.46 o -16 5 1 444.12 485.52 12.80 o -15 5 1 115.53 168.96 22.01 o -14 5 1 6956.49 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