#------------------------------------------------------------------------------ #$Date: 2021-09-11 04:56:19 +0300 (Sat, 11 Sep 2021) $ #$Revision: 269097 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/24/2022441.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_2022441 _cell_angle_alpha 90.000 _cell_angle_beta 93.930 _cell_angle_gamma 90.000 _cell_length_a 19.3088 _cell_length_b 7.3062 _cell_length_c 22.8048 _exptl_crystal_F_000 2016.00 _reflns_d_resolution_high 0.8000 _cod_data_source_file vp30214sup5.hkl _cod_data_source_block 4 _shelx_title ' C2c_a.res in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 612.66 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 4 0 0 7359.96 7588.64 101.17 o 8 0 0 164238.92 154888.41 1561.44 o 10 0 0 178380.27 167777.23 1698.08 o 12 0 0 21273.21 20472.75 212.10 o 14 0 0 4241.81 4317.91 102.49 o 16 0 0 141494.76 139296.95 1168.99 o 18 0 0 135446.68 132943.56 1202.98 o 20 0 0 74009.81 75751.44 692.61 o 22 0 0 255.01 298.85 34.33 o 24 0 0 45734.08 45538.43 482.92 o 1 1 0 5207.83 5780.90 56.12 o 7 1 0 130996.19 132843.37 913.80 o 9 1 0 20287.11 22531.17 173.54 o 11 1 0 115638.84 110738.87 736.65 o 13 1 0 230117.02 226896.34 1546.02 o 15 1 0 57530.53 59042.53 397.80 o 17 1 0 416.90 421.98 26.28 o 19 1 0 12646.04 13383.37 141.00 o 21 1 0 40452.73 41525.95 310.73 o 23 1 0 40323.43 40630.30 330.55 o 4 2 0 6312.35 6441.47 68.40 o 6 2 0 25863.07 26093.29 191.95 o 8 2 0 96784.83 95744.01 606.00 o 10 2 0 4725.75 4491.41 63.31 o 12 2 0 5603.40 5370.98 75.83 o 14 2 0 24.32 104.20 17.92 o 16 2 0 28463.74 27624.30 251.95 o 18 2 0 54836.37 54681.52 428.71 o 20 2 0 12505.00 12416.13 163.17 o 22 2 0 375.47 358.10 31.92 o 1 3 0 21004.34 21833.39 183.46 o 3 3 0 5.06 289.00 28.48 o 5 3 0 938.51 1412.61 44.83 o 7 3 0 0.34 260.12 30.90 o 9 3 0 58.74 244.68 21.30 o 11 3 0 4078.57 4259.29 63.03 o 13 3 0 893.32 1227.09 38.92 o 15 3 0 53.64 206.33 19.52 o 17 3 0 2218.09 2169.10 58.65 o 19 3 0 25.52 47.76 17.96 o 21 3 0 186.10 312.73 30.50 o 0 4 0 59500.37 58852.10 576.31 o 2 4 0 15410.14 15246.24 152.93 o 4 4 0 196.46 379.97 26.25 o 6 4 0 18632.44 18741.88 167.98 o 8 4 0 26210.89 26901.06 210.18 o 10 4 0 99637.29 99136.97 637.17 o 12 4 0 11255.43 11515.12 127.70 o 14 4 0 15578.86 15627.06 165.70 o 16 4 0 23229.30 23381.85 237.61 o 18 4 0 5363.45 5878.51 102.01 o 20 4 0 10297.86 10392.75 140.79 o 1 5 0 23992.50 24108.87 225.01 o 3 5 0 136364.59 136659.15 945.28 o 5 5 0 126227.16 125783.49 941.67 o 7 5 0 64664.20 64815.75 485.12 o 9 5 0 3008.81 3228.44 62.90 o 11 5 0 77206.80 77280.40 571.53 o 13 5 0 102774.99 102605.48 716.87 o 15 5 0 44095.33 43966.01 399.55 o 17 5 0 382.87 501.04 38.74 o 19 5 0 16348.17 16186.87 195.53 o 0 6 0 103661.14 105741.95 1084.77 o 2 6 0 109624.45 106827.19 855.80 o 4 6 0 3298.61 3412.13 87.35 o 6 6 0 43526.38 43615.72 382.93 o 8 6 0 159742.94 159288.35 1582.95 o 10 6 0 77542.89 76918.94 577.12 o 12 6 0 19789.68 19473.98 227.04 o 14 6 0 14024.93 13782.08 169.61 o 16 6 0 51649.67 50986.78 419.00 o 18 6 0 63186.91 61472.98 588.50 o 1 7 0 3962.11 3804.29 90.19 o 3 7 0 45972.98 45253.23 406.78 o 5 7 0 93659.58 92686.57 758.99 o 7 7 0 34438.67 35023.54 363.88 o 9 7 0 3237.26 3183.85 74.78 o 11 7 0 43175.14 42610.44 356.84 o 13 7 0 40870.55 40522.04 364.06 o 15 7 0 27645.96 27173.21 293.49 o 0 8 0 13565.24 13679.68 274.19 o 2 8 0 11324.47 11928.88 174.22 o 4 8 0 3895.39 3843.25 109.05 o 6 8 0 10985.12 11537.51 182.42 o 8 8 0 20705.34 21237.49 261.19 o 10 8 0 4330.39 4597.02 102.36 o 1 9 0 194.76 220.86 40.72 o 3 9 0 754.74 1213.11 89.45 o -23 1 1 11635.73 11901.47 156.32 o -21 1 1 6533.74 6657.42 96.86 o -19 1 1 905.70 937.50 37.78 o -17 1 1 417.28 501.43 27.49 o -15 1 1 9559.71 9798.59 106.01 o -13 1 1 60134.67 60433.17 375.79 o -11 1 1 26190.25 26889.08 183.43 o -9 1 1 3553.48 3921.17 54.16 o -7 1 1 40906.86 40863.38 251.54 o -5 1 1 20421.99 20749.03 145.33 o -3 1 1 67673.31 66611.59 568.88 o -1 1 1 13527.99 13545.89 142.19 o 1 1 1 14744.52 14482.60 118.95 o 3 1 1 58073.01 56967.36 459.93 o 5 1 1 18263.60 18324.76 141.08 o 7 1 1 46152.33 45557.61 277.60 o 9 1 1 767.21 928.66 22.79 o 11 1 1 28435.75 28510.75 187.40 o 13 1 1 58886.60 59018.44 367.49 o 15 1 1 4661.77 4779.48 70.41 o 17 1 1 340.92 403.91 24.89 o 19 1 1 1183.89 1286.00 42.13 o 21 1 1 7377.57 7536.88 99.53 o 23 1 1 9157.67 9427.78 126.01 o -22 2 1 625.02 667.32 42.14 o -20 2 1 18123.15 17929.19 198.48 o -18 2 1 48292.88 48257.56 398.09 o -16 2 1 42800.69 42866.82 334.04 o -14 2 1 10064.55 9910.44 118.15 o -12 2 1 29683.97 29811.57 307.37 o -10 2 1 84589.47 82750.52 551.65 o -8 2 1 89869.17 89175.18 535.82 o -6 2 1 38586.79 38813.49 293.89 o -4 2 1 11460.36 11862.96 109.22 o -2 2 1 226339.95 207153.07 4959.34 o 4 2 1 25708.50 25894.72 189.22 o 6 2 1 30019.27 30393.91 260.83 o 8 2 1 108044.81 106714.15 648.59 o 10 2 1 62409.07 60451.37 381.84 o 12 2 1 22524.98 22310.04 175.29 o 14 2 1 18991.38 18891.58 172.68 o 16 2 1 36426.30 36345.81 299.74 o 18 2 1 43924.23 43877.85 343.10 o 20 2 1 10025.45 10147.99 139.10 o 22 2 1 282.97 328.35 30.08 o -21 3 1 28563.82 28226.30 268.55 o -19 3 1 6093.02 6063.16 104.39 o -17 3 1 543.35 604.73 34.39 o -15 3 1 46333.39 47068.82 341.27 o -13 3 1 126941.64 126789.52 779.35 o -11 3 1 63644.78 63968.37 405.60 o -9 3 1 1226.41 1317.25 31.10 o -7 3 1 84452.26 84117.86 538.71 o -5 3 1 136580.34 134594.91 905.42 o -3 3 1 144623.97 142176.33 1084.52 o -1 3 1 41963.05 44086.15 369.53 o 1 3 1 49885.60 51692.22 361.18 o 3 3 1 143167.75 138028.78 831.44 o 5 3 1 138306.76 135355.38 880.52 o 7 3 1 63093.11 61577.73 404.88 o 9 3 1 325.53 438.80 22.68 o 11 3 1 81165.74 80216.77 498.92 o 13 3 1 116152.24 115688.08 953.49 o 15 3 1 29119.53 29213.69 265.38 o 17 3 1 41.46 112.49 19.08 o 19 3 1 8539.05 8666.08 145.05 o 21 3 1 32561.68 32481.02 323.10 o -20 4 1 14466.34 14488.56 172.96 o -18 4 1 50411.60 50120.71 403.53 o -16 4 1 29643.72 29582.06 280.72 o -14 4 1 1649.98 1711.69 49.56 o -12 4 1 10643.03 10750.82 121.83 o -10 4 1 74636.45 75372.90 507.37 o -8 4 1 65223.67 64400.68 440.74 o -6 4 1 38004.48 37660.73 286.38 o -4 4 1 15919.78 16778.88 152.76 o -2 4 1 75586.19 74826.12 517.01 o 0 4 1 135276.15 131274.23 900.41 o 2 4 1 56675.15 56399.04 440.57 o 4 4 1 4813.72 5043.37 77.67 o 6 4 1 67231.98 66436.47 627.64 o 8 4 1 61786.36 61659.76 425.59 o 10 4 1 62481.27 62988.55 434.10 o 12 4 1 267.33 365.23 26.41 o 14 4 1 3864.95 4008.92 79.94 o 16 4 1 42060.18 42521.83 359.74 o 18 4 1 34095.39 33819.42 315.95 o 20 4 1 7271.08 7543.49 114.99 o -19 5 1 1980.29 2032.83 68.96 o -17 5 1 3393.66 3447.77 80.80 o -15 5 1 18393.05 18536.86 211.13 o -13 5 1 5955.99 6489.47 105.78 o -11 5 1 2831.93 3245.12 70.31 o -9 5 1 1500.07 1531.18 41.36 o -7 5 1 20918.98 20776.49 192.17 o -5 5 1 45187.21 44738.17 350.46 o -3 5 1 4739.47 5203.10 83.50 o -1 5 1 6.30 157.71 25.78 o 1 5 1 2178.10 2165.78 49.10 o 3 5 1 10784.19 11401.15 131.88 o 5 5 1 47288.71 46928.37 400.95 o 7 5 1 3956.79 4224.84 79.51 o 9 5 1 11736.81 11817.55 135.47 o 11 5 1 7298.77 7689.87 114.56 o 13 5 1 5993.82 6350.90 116.16 o 15 5 1 7568.38 7728.32 135.78 o 17 5 1 122.81 117.58 22.62 o 19 5 1 6474.71 6549.25 109.21 o -18 6 1 1016.43 1169.49 59.52 o -16 6 1 240.71 437.49 33.90 o -14 6 1 1589.55 1480.36 56.82 o -12 6 1 105.17 179.44 21.13 o -10 6 1 4.13 293.15 38.68 o -8 6 1 122.59 546.07 32.21 o -6 6 1 104.31 227.63 19.15 o -4 6 1 4229.32 4103.23 70.11 o -2 6 1 1112.99 1342.78 45.58 o 0 6 1 1558.53 1869.02 50.17 o 2 6 1 109.41 289.80 24.83 o 4 6 1 14.34 43.19 12.15 o 6 6 1 1725.30 1726.92 61.41 o 8 6 1 165.85 530.07 64.39 o 10 6 1 2049.81 2203.39 72.19 o 12 6 1 4345.34 4328.46 87.18 o 14 6 1 1.23 33.49 18.64 o 16 6 1 10.51 213.63 28.86 o 18 6 1 331.84 523.95 41.26 o -15 7 1 2470.80 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1129.08 1261.53 70.08 o -22 0 2 3919.60 3949.79 115.28 o -20 0 2 941.39 1091.52 66.42 o -18 0 2 3346.89 3153.81 91.61 o -16 0 2 316.44 411.75 33.96 o -14 0 2 9414.31 9768.50 142.29 o -12 0 2 15873.49 17412.50 188.77 o -10 0 2 17680.21 18590.47 188.66 o -8 0 2 64.34 144.77 22.05 o -6 0 2 791.43 924.52 25.14 o -4 0 2 28230.51 28100.04 222.38 o -2 0 2 14797.76 15400.40 173.48 o 2 0 2 47574.47 47909.87 702.94 o 4 0 2 793.48 945.22 22.09 o 6 0 2 2325.72 2625.11 47.78 o 8 0 2 1987.17 2110.58 49.09 o 10 0 2 27024.88 27935.37 277.03 o 12 0 2 1193.82 1346.75 46.81 o 14 0 2 11655.34 12012.42 187.14 o 16 0 2 12.05 64.10 21.48 o 18 0 2 10931.64 10852.70 162.93 o 20 0 2 2043.00 2378.07 79.00 o 22 0 2 1.06 -16.49 23.90 o -23 1 2 908.25 864.20 39.40 o -21 1 2 88.37 111.17 19.25 o -19 1 2 1264.32 1126.46 40.65 o -17 1 2 95.41 116.09 15.41 o -15 1 2 418.75 554.15 28.40 o -13 1 2 7190.82 7194.02 83.61 o -11 1 2 9430.00 10304.97 96.72 o -9 1 2 75.00 48.29 7.19 o -7 1 2 3743.56 3917.21 43.03 o -5 1 2 111.95 192.74 14.23 o -3 1 2 1781.82 1998.86 23.60 o -1 1 2 1900.65 2301.44 37.88 o 1 1 2 2513.11 2994.71 31.86 o 3 1 2 4797.88 4874.58 45.10 o 5 1 2 3030.61 3343.02 37.21 o 7 1 2 2636.00 2763.53 35.99 o 9 1 2 199.59 429.39 19.25 o 11 1 2 18614.33 20111.83 150.96 o 13 1 2 1298.94 1346.31 35.71 o 15 1 2 32.86 77.14 12.06 o 17 1 2 2553.18 2500.87 55.93 o 19 1 2 2280.14 2140.15 49.44 o 21 1 2 486.13 522.66 29.17 o 23 1 2 460.67 498.32 33.45 o -22 2 2 146.53 125.07 25.78 o -20 2 2 525.40 617.82 38.28 o -18 2 2 1258.42 1167.80 48.93 o -16 2 2 108.24 194.46 19.83 o -14 2 2 23.55 59.03 11.81 o -12 2 2 2944.60 3204.16 60.43 o -10 2 2 5425.86 5785.47 68.38 o -8 2 2 1558.69 1764.43 31.61 o -6 2 2 718.33 807.93 20.02 o -4 2 2 4403.43 4365.62 58.39 o -2 2 2 5501.84 5915.29 72.37 o 0 2 2 78211.72 80057.53 670.39 o 2 2 2 7080.70 7561.43 99.90 o 4 2 2 1701.99 1694.49 27.61 o 6 2 2 1120.36 1205.20 27.18 o 8 2 2 5298.56 5663.44 76.05 o 10 2 2 52.87 123.13 14.00 o 12 2 2 1131.17 1406.74 34.85 o 14 2 2 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