#------------------------------------------------------------------------------ #$Date: 2021-09-11 04:56:19 +0300 (Sat, 11 Sep 2021) $ #$Revision: 269097 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/24/2022442.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_2022442 _cell_angle_alpha 90.000 _cell_angle_beta 93.872 _cell_angle_gamma 90.000 _cell_length_a 20.3027 _cell_length_b 7.5161 _cell_length_c 22.5373 _exptl_crystal_F_000 2080.00 _reflns_d_resolution_high 0.8000 _cod_data_source_file vp30215sup6.hkl _cod_data_source_block 5 _shelx_title ' mo_D8_4501_23Aug20_AJP6_0m_a.res in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 699.21 _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 2444.92 2404.66 92.91 o 6 0 0 273829.37 266031.33 4212.06 o 8 0 0 132308.50 127233.85 1703.31 o 10 0 0 192855.54 184811.70 2272.49 o 12 0 0 57657.22 57403.01 968.09 o 14 0 0 13186.02 12706.01 324.06 o 16 0 0 45769.77 44125.57 756.70 o 18 0 0 99134.61 96930.56 1400.63 o 20 0 0 79890.89 79361.57 1235.89 o 22 0 0 30109.34 30789.44 945.55 o 24 0 0 124.50 209.03 136.65 o 1 1 0 3125.01 3366.49 76.04 o 3 1 0 69302.95 67907.81 776.72 o 7 1 0 119352.55 116729.68 1215.75 o 9 1 0 53874.92 54913.39 591.07 o 11 1 0 17648.97 16241.44 267.32 o 13 1 0 133313.22 132255.92 1389.86 o 15 1 0 83518.68 82187.28 1108.26 o 17 1 0 19869.20 19832.37 364.26 o 19 1 0 232.89 123.02 49.44 o 21 1 0 8909.28 9396.59 265.25 o 23 1 0 17316.09 17960.47 406.57 o 25 1 0 16586.58 17539.55 456.32 o 0 2 0 205174.62 203093.33 4645.18 o 2 2 0 35910.22 36767.07 297.59 o 4 2 0 251.76 356.59 22.88 o 6 2 0 2439.10 2482.59 89.40 o 8 2 0 21020.57 21551.36 280.10 o 10 2 0 750.57 990.48 69.75 o 12 2 0 3832.02 4030.79 131.67 o 14 2 0 2962.14 2793.36 125.73 o 16 2 0 134.75 116.19 54.80 o 18 2 0 8133.89 8000.97 234.80 o 20 2 0 6222.30 6459.82 218.74 o 22 2 0 440.84 387.88 72.50 o 24 2 0 1069.09 915.72 108.34 o 1 3 0 69435.55 70980.60 730.77 o 3 3 0 75159.88 76045.45 565.45 o 5 3 0 61825.70 61674.13 508.98 o 7 3 0 46255.79 44133.14 422.95 o 9 3 0 4444.34 4647.25 117.86 o 11 3 0 24886.28 26103.25 378.37 o 13 3 0 51809.37 51939.04 594.32 o 15 3 0 47925.99 48390.77 589.37 o 17 3 0 2739.07 2949.96 142.14 o 19 3 0 775.21 967.36 87.75 o 21 3 0 2274.93 1821.61 140.40 o 23 3 0 7976.77 8226.69 253.55 o 0 4 0 188859.16 179111.77 3110.33 o 2 4 0 107211.82 108414.03 1102.15 o 4 4 0 34729.19 35895.71 391.93 o 6 4 0 53745.66 55707.08 535.16 o 8 4 0 108484.36 104807.27 938.33 o 10 4 0 199553.59 204310.94 1752.50 o 12 4 0 79791.93 78646.09 1208.23 o 14 4 0 239.12 155.85 42.89 o 16 4 0 27745.79 27315.32 450.69 o 18 4 0 55640.22 57201.97 823.99 o 20 4 0 42201.57 42270.81 624.76 o 22 4 0 9676.43 10529.90 285.56 o 1 5 0 11343.03 10413.02 371.85 o 3 5 0 72950.36 75912.34 844.13 o 5 5 0 196429.72 197633.70 2138.13 o 7 5 0 136178.92 133830.44 1091.45 o 9 5 0 218.70 141.77 26.24 o 11 5 0 46825.43 49019.29 591.66 o 13 5 0 60778.19 60147.80 689.60 o 15 5 0 55613.70 57142.13 776.46 o 17 5 0 26243.81 26756.05 462.79 o 19 5 0 91.82 112.21 48.67 o 21 5 0 12890.39 12660.08 413.71 o 0 6 0 20032.32 20472.55 698.42 o 2 6 0 21457.72 21987.59 514.60 o 4 6 0 4315.83 4678.18 132.78 o 6 6 0 7952.35 8206.70 214.32 o 8 6 0 17981.83 18468.24 365.19 o 10 6 0 19102.23 19304.96 280.49 o 12 6 0 5198.94 4911.43 164.39 o 14 6 0 565.14 536.14 111.73 o 16 6 0 3354.63 3407.67 200.55 o 18 6 0 10489.18 10061.22 264.94 o 1 7 0 562.41 543.46 96.41 o 3 7 0 9771.90 9934.02 356.62 o 5 7 0 14577.41 14341.88 278.77 o 7 7 0 2290.28 2276.57 123.41 o 9 7 0 107.81 70.11 43.28 o 11 7 0 792.08 711.71 124.17 o 13 7 0 1833.14 1980.86 104.84 o 15 7 0 1978.27 1616.32 96.11 o 0 8 0 46761.84 48582.00 1351.78 o 2 8 0 30119.45 31630.44 727.52 o 4 8 0 6256.13 6078.52 605.34 o 6 8 0 10085.55 9838.32 519.59 o 8 8 0 51905.92 52517.65 761.81 o 10 8 0 32759.73 31651.47 641.04 o 12 8 0 12605.61 13458.12 409.53 o 1 9 0 3883.44 4509.91 291.47 o 3 9 0 41681.39 40999.45 1035.62 o 5 9 0 61055.52 62219.06 1343.79 o 7 9 0 33138.36 31823.64 876.13 o -25 1 1 16364.41 16424.78 365.59 o -23 1 1 14581.08 13852.94 361.95 o -21 1 1 3626.35 3627.18 164.43 o -19 1 1 606.20 580.39 72.33 o -17 1 1 6226.68 6355.39 195.34 o -15 1 1 66120.50 65433.77 702.89 o -13 1 1 106716.05 109370.25 1019.06 o -11 1 1 8437.22 8156.36 166.16 o -9 1 1 23750.71 23323.00 289.31 o -7 1 1 82585.39 84483.09 744.36 o -5 1 1 47502.24 46831.04 757.24 o -3 1 1 117825.78 116097.34 800.18 o -1 1 1 9966.55 10560.36 113.07 o 1 1 1 9085.20 9422.82 118.56 o 3 1 1 89644.26 89443.36 1111.06 o 5 1 1 30499.96 29621.81 319.43 o 7 1 1 50456.36 50788.80 521.29 o 9 1 1 17050.20 17166.25 266.02 o 11 1 1 5421.69 5654.68 139.78 o 13 1 1 54672.79 54783.38 731.09 o 15 1 1 22379.89 22202.59 398.85 o 17 1 1 768.64 539.69 70.68 o 19 1 1 57.44 -37.02 37.02 o 21 1 1 130.18 -13.38 46.99 o 23 1 1 2470.11 2067.09 166.38 o 25 1 1 3694.31 3328.09 218.24 o -24 2 1 20.85 -65.91 65.91 o -22 2 1 17113.00 16750.19 350.37 o -20 2 1 66873.10 67843.29 809.20 o -18 2 1 76998.14 75462.86 845.61 o -16 2 1 28499.96 28104.11 419.62 o -14 2 1 3578.68 3415.97 123.31 o -12 2 1 86055.13 87784.93 858.73 o -10 2 1 123378.37 115505.29 1176.90 o -8 2 1 153165.89 158209.71 1347.25 o -6 2 1 32408.35 30543.54 354.50 o -4 2 1 1366.71 1530.38 58.03 o 4 2 1 7432.78 8606.22 139.92 o 6 2 1 22667.24 20537.19 364.38 o 8 2 1 105405.77 105832.71 1099.69 o 10 2 1 43662.54 41602.66 544.79 o 12 2 1 43803.58 43311.90 505.86 o 14 2 1 51.58 67.43 32.78 o 16 2 1 10165.53 10330.35 248.43 o 18 2 1 21227.23 19895.88 410.48 o 20 2 1 9920.88 10673.82 288.12 o 22 2 1 4448.84 4528.53 217.26 o 24 2 1 92.92 91.66 69.64 o -23 3 1 25280.17 24900.81 457.97 o -21 3 1 8794.77 9580.92 278.02 o -19 3 1 474.13 626.94 72.94 o -17 3 1 23179.53 22903.66 381.08 o -15 3 1 69461.80 69217.96 760.69 o -13 3 1 79011.52 80648.13 841.38 o -11 3 1 22167.68 20435.30 322.56 o -9 3 1 11541.93 10418.26 183.61 o -7 3 1 131762.65 135292.90 1167.72 o -5 3 1 143520.29 143313.90 1126.00 o -3 3 1 72677.27 71877.19 592.65 o -1 3 1 3651.48 4314.97 89.05 o 1 3 1 9152.82 9721.28 146.95 o 3 3 1 78938.98 79162.94 742.88 o 5 3 1 107683.11 105043.55 916.87 o 7 3 1 53487.89 55410.69 519.38 o 9 3 1 997.19 912.84 61.27 o 11 3 1 27344.46 26979.35 345.12 o 13 3 1 31073.93 31464.30 498.65 o 15 3 1 20105.07 20348.22 338.79 o 17 3 1 4034.99 3707.84 147.76 o 19 3 1 104.34 49.39 44.48 o 21 3 1 4291.38 4069.83 199.61 o 23 3 1 4575.23 4701.87 199.77 o -22 4 1 733.11 428.26 91.68 o -20 4 1 13610.49 13875.74 319.13 o -18 4 1 9727.89 9432.76 306.04 o -16 4 1 155.14 185.30 48.07 o -14 4 1 2899.03 2758.35 130.96 o -12 4 1 827.86 901.98 74.24 o -10 4 1 6522.51 6058.34 167.16 o -8 4 1 16002.44 16873.51 254.27 o -6 4 1 1126.80 955.17 45.85 o -4 4 1 17878.68 18723.73 306.37 o -2 4 1 24092.05 24913.92 356.30 o 0 4 1 6102.67 6865.01 222.57 o 2 4 1 10382.66 10655.66 175.32 o 4 4 1 2932.93 3035.62 58.92 o 6 4 1 15524.26 15517.81 188.83 o 8 4 1 22674.06 23085.51 278.14 o 10 4 1 318.64 246.70 40.63 o 12 4 1 3089.14 3076.93 145.19 o 14 4 1 6.76 -7.26 32.99 o 16 4 1 274.38 179.16 54.06 o 18 4 1 3785.30 4017.71 226.30 o 20 4 1 2494.30 1957.63 143.84 o 22 4 1 526.86 511.98 81.08 o -21 5 1 3453.99 2847.72 257.60 o -19 5 1 131.80 74.60 50.83 o -17 5 1 2082.31 1574.18 111.28 o -15 5 1 8438.16 8541.68 242.17 o -13 5 1 12535.53 12302.14 265.40 o -11 5 1 6316.95 6583.00 165.23 o -9 5 1 454.36 370.04 40.08 o -7 5 1 2987.89 2752.09 73.61 o -5 5 1 18634.25 19144.35 341.80 o -3 5 1 39138.36 39376.55 502.00 o -1 5 1 8022.29 8102.44 308.48 o 1 5 1 729.09 702.90 97.45 o 3 5 1 18742.89 19889.72 303.23 o 5 5 1 16748.83 16265.37 283.31 o 7 5 1 7595.35 7792.26 129.86 o 9 5 1 1016.77 1112.32 58.36 o 11 5 1 0.22 8.63 27.27 o 13 5 1 3228.60 3092.52 172.52 o 15 5 1 4653.35 4817.01 186.78 o 17 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5626.91 5276.78 255.17 o 3 7 1 31484.85 31572.41 687.99 o 5 7 1 60385.39 58677.28 778.06 o 7 7 1 18840.23 19009.70 370.77 o 9 7 1 85.55 65.67 40.85 o 11 7 1 14577.35 15050.50 419.18 o 13 7 1 11077.29 10865.04 288.38 o 15 7 1 11835.21 11532.16 250.43 o -12 8 1 11079.58 11511.36 377.61 o -10 8 1 11987.10 11567.23 347.74 o -8 8 1 8150.51 8319.68 233.12 o -6 8 1 79.79 121.98 40.62 o -4 8 1 4367.51 4638.54 311.13 o -2 8 1 16204.61 16909.61 506.73 o 0 8 1 14199.28 13609.00 454.14 o 2 8 1 3015.47 3270.73 243.27 o 4 8 1 1412.36 1347.42 202.25 o 6 8 1 7989.43 8044.10 388.08 o 8 8 1 9482.94 9763.12 323.20 o 10 8 1 4055.29 3666.60 200.73 o 12 8 1 354.83 325.03 85.42 o -7 9 1 59.56 -47.45 118.22 o -5 9 1 1182.83 1227.13 355.60 o -3 9 1 39.01 129.50 73.50 o -1 9 1 688.40 667.62 134.27 o 1 9 1 3897.65 3567.82 277.80 o 3 9 1 616.39 829.05 181.75 o 5 9 1 3022.12 2951.74 270.60 o 7 9 1 4173.61 3573.98 390.13 o -24 0 2 96.51 2.48 90.12 o -22 0 2 13750.49 14552.17 430.63 o -20 0 2 2489.15 2234.21 199.45 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o -1 1 2 229.50 227.71 14.29 o 1 1 2 208.17 391.60 49.48 o 3 1 2 3084.56 2814.46 91.44 o 5 1 2 11612.29 11601.67 185.65 o 7 1 2 187.14 160.09 25.02 o 9 1 2 294.43 465.40 43.31 o 11 1 2 1201.48 1423.95 76.87 o 13 1 2 1267.22 1046.28 80.18 o 15 1 2 2443.65 2325.03 140.50 o 17 1 2 283.56 249.59 56.42 o 19 1 2 4560.73 4330.66 171.44 o 21 1 2 1425.45 1389.48 131.12 o 23 1 2 5136.58 5507.66 244.28 o -24 2 2 35.56 -0.33 63.88 o -22 2 2 720.14 888.72 92.18 o -20 2 2 325.33 277.53 61.70 o -18 2 2 394.48 129.56 44.83 o -16 2 2 1.87 -28.52 28.52 o -14 2 2 455.28 394.90 50.54 o -12 2 2 1878.35 2229.48 96.64 o -10 2 2 3722.68 3820.98 129.86 o -8 2 2 2611.02 2915.44 120.32 o -6 2 2 4951.05 5289.74 123.58 o -4 2 2 11789.50 11705.10 116.15 o -2 2 2 14228.75 14718.67 132.97 o 0 2 2 95707.69 98559.95 734.86 o 2 2 2 17671.60 18273.96 200.56 o 4 2 2 7688.23 7993.96 167.35 o 6 2 2 806.68 560.54 46.81 o 8 2 2 9886.74 11234.40 196.16 o 10 2 2 31.11 51.35 22.38 o 12 2 2 18.72 18.77 30.43 o 14 2 2 3331.21 3364.06 145.36 o 16 2 2 0.03 -29.78 29.78 o 18 2 2 2916.15 2825.12 153.27 o 20 2 2 290.45 69.33 62.88 o 22 2 2 346.86 390.19 88.27 o 24 2 2 512.52 441.00 110.47 o -23 3 2 3744.30 3430.33 184.13 o -21 3 2 25.69 53.38 56.89 o -19 3 2 91.18 96.81 42.60 o -17 3 2 20.88 -44.56 44.56 o -15 3 2 6554.00 6779.35 183.14 o -13 3 2 6379.73 6069.67 161.46 o -11 3 2 896.66 799.08 73.97 o -9 3 2 411.10 400.92 41.63 o -7 3 2 2751.64 2523.83 78.44 o -5 3 2 508.49 378.97 29.57 o -3 3 2 20299.96 22377.66 240.45 o -1 3 2 14642.80 15097.65 184.40 o 1 3 2 878.67 1122.72 35.35 o 3 3 2 1433.34 1198.49 86.32 o 5 3 2 98.99 22.58 19.70 o 7 3 2 1174.01 1278.09 71.42 o 9 3 2 5954.10 6095.80 154.19 o 11 3 2 17707.06 18209.65 311.10 o 13 3 2 303.39 260.97 44.58 o 15 3 2 242.17 203.85 43.11 o 17 3 2 834.41 568.86 72.91 o 19 3 2 4722.47 4468.81 181.59 o 21 3 2 5293.24 5365.81 232.37 o 23 3 2 662.68 419.08 80.16 o -22 4 2 2146.49 2170.79 145.10 o -20 4 2 8734.27 8488.34 249.52 o -18 4 2 16164.38 17434.76 385.91 o -16 4 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75.55 o 5 5 2 3726.52 4134.82 85.12 o 7 5 2 1301.96 1405.06 57.76 o 9 5 2 14799.41 14970.58 212.06 o 11 5 2 2556.78 2601.95 188.40 o 13 5 2 9386.38 9349.55 240.99 o 15 5 2 6648.72 5945.54 206.99 o 17 5 2 140.37 10.02 41.55 o 19 5 2 528.50 460.07 76.27 o 21 5 2 483.79 604.19 106.89 o -18 6 2 436.65 510.48 75.92 o -16 6 2 3382.62 3419.81 142.85 o -14 6 2 5340.73 5155.26 171.09 o -12 6 2 2869.82 3418.94 257.38 o -10 6 2 2092.95 2217.44 135.35 o -8 6 2 0.01 5.31 40.14 o -6 6 2 1873.27 1888.50 106.06 o -4 6 2 7577.77 7961.70 186.26 o -2 6 2 2868.29 2928.30 187.12 o 0 6 2 31.51 67.65 63.02 o 2 6 2 1187.97 1183.73 138.85 o 4 6 2 4875.33 4795.02 144.62 o 6 6 2 2356.10 2541.22 157.67 o 8 6 2 469.22 376.37 34.19 o 10 6 2 970.09 726.06 88.90 o 12 6 2 4962.66 5136.22 166.86 o 14 6 2 500.61 354.02 59.02 o 16 6 2 1031.08 688.76 75.39 o 18 6 2 117.27 126.11 52.93 o -15 7 2 8.58 -43.57 43.57 o -13 7 2 2610.93 2442.16 114.12 o -11 7 2 4673.37 4429.56 230.82 o -9 7 2 4276.25 4473.70 222.49 o -7 7 2 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