#------------------------------------------------------------------------------ #$Date: 2020-07-18 03:03:25 +0300 (Sat, 18 Jul 2020) $ #$Revision: 254398 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/55/86/1558620.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_1558620 _cell_angle_alpha 90.000 _cell_angle_beta 125.214 _cell_angle_gamma 90.000 _cell_length_a 55.0506 _cell_length_b 3.8355 _cell_length_c 35.9791 _exptl_crystal_F_000 3264.00 _reflns_d_resolution_high 0.8101 _cod_data_source_file vm4045Isup2.hkl _cod_data_source_block I _shelx_title ' sad_c_a.res in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 975.69 _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 2 0 0 355.47 -19.92 26.26 o 4 0 0 46238.75 43885.60 1933.80 o 6 0 0 4547.13 4813.09 376.80 o 8 0 0 34629.03 34946.74 1978.16 o 10 0 0 6434.24 9924.71 1548.14 o 12 0 0 106279.29 97527.34 5343.14 o 14 0 0 100973.75 100464.41 5541.85 o 16 0 0 40720.32 37052.50 2278.52 o 18 0 0 23626.30 23864.61 1665.27 o 20 0 0 129093.84 130507.23 10616.35 o 22 0 0 63830.30 65660.16 3856.21 o 24 0 0 3196.45 4060.38 958.52 o 26 0 0 64860.09 62635.27 3807.90 o 28 0 0 9122.75 10099.76 1494.15 o 30 0 0 71769.12 68801.93 4273.31 o 32 0 0 138.98 1108.30 2238.45 o 34 0 0 3311.89 2390.11 1635.95 o 36 0 0 10852.80 10720.66 1694.49 o 38 0 0 63963.03 54115.08 3762.94 o 40 0 0 9429.91 8626.52 2014.65 o 42 0 0 352.34 898.27 1436.57 o 44 0 0 1177.83 1873.49 1495.41 o 46 0 0 4317.24 3577.69 1612.89 o 48 0 0 896.01 -777.54 1750.17 o 50 0 0 43495.47 29477.09 4567.01 o 52 0 0 1704.50 1517.77 1729.91 o 54 0 0 9003.94 7836.27 1961.04 o 1 1 0 34203.06 34395.55 1114.53 o 3 1 0 8261.00 8179.51 691.02 o 5 1 0 15457.78 12802.27 1105.07 o 7 1 0 45562.20 43697.69 1769.24 o 9 1 0 201299.66 210199.64 7963.33 o 11 1 0 11284.06 12756.60 738.90 o 13 1 0 2542.47 3475.32 452.24 o 15 1 0 17131.66 17589.79 972.72 o 17 1 0 5374.54 6684.69 641.31 o 19 1 0 6.42 639.28 561.62 o 21 1 0 160661.19 166740.42 6483.99 o 23 1 0 10257.61 11890.45 947.22 o 25 1 0 29650.33 27987.79 1482.99 o 27 1 0 103.12 -124.97 637.26 o 29 1 0 42194.65 40138.08 1993.12 o 31 1 0 910.31 1470.79 783.26 o 33 1 0 2254.08 1564.71 850.53 o 35 1 0 3853.86 3626.74 941.64 o 37 1 0 8764.80 6997.92 1102.03 o 39 1 0 12044.96 11414.14 1688.35 o 41 1 0 6601.53 8342.86 1165.66 o 43 1 0 1929.29 3411.88 1061.67 o 45 1 0 7681.48 7430.30 1253.43 o 47 1 0 449.18 2872.74 1266.79 o 49 1 0 2480.72 2634.13 1275.30 o 51 1 0 8803.36 7479.37 1459.46 o 53 1 0 902.95 3381.10 1371.90 o 0 2 0 251.75 1626.35 1013.37 o 2 2 0 55992.46 47865.36 2000.95 o 4 2 0 3220.11 5131.49 469.85 o 6 2 0 16775.05 16170.76 1460.64 o 8 2 0 10595.55 10786.53 766.44 o 10 2 0 3497.30 4059.00 494.50 o 12 2 0 5720.22 8381.29 688.32 o 14 2 0 11706.61 14663.41 933.79 o 16 2 0 10287.53 12467.66 892.37 o 18 2 0 27511.44 27218.75 1417.33 o 20 2 0 27044.08 27492.54 1501.26 o 22 2 0 28485.33 26817.33 1480.39 o 24 2 0 731.62 808.67 982.52 o 26 2 0 33.26 -96.36 731.67 o 28 2 0 42702.71 40689.93 2168.44 o 30 2 0 30514.92 34138.84 2008.46 o 32 2 0 17077.93 18308.43 1477.10 o 34 2 0 13009.36 12733.96 1287.49 o 36 2 0 6834.34 8376.53 1266.58 o 38 2 0 7744.67 9773.19 1319.20 o 40 2 0 1511.93 2461.79 1119.51 o 42 2 0 5408.90 6644.54 1328.05 o 44 2 0 7016.43 6384.94 1332.66 o 46 2 0 6184.85 4759.34 1392.84 o 48 2 0 1144.31 331.94 1210.84 o 50 2 0 288.52 1849.44 1423.39 o 1 3 0 9997.51 10159.00 895.66 o 3 3 0 17534.05 14783.96 1910.78 o 5 3 0 2455.30 5001.17 615.63 o 7 3 0 34985.93 34416.25 1675.81 o 9 3 0 4163.49 7398.07 740.86 o 11 3 0 3725.36 5442.26 813.82 o 13 3 0 119.77 1409.54 625.04 o 15 3 0 1506.63 2237.26 649.60 o 17 3 0 11062.74 14309.62 1217.72 o 19 3 0 31716.44 32988.71 1986.47 o 21 3 0 3631.78 6073.83 1104.67 o 23 3 0 27309.61 29592.51 2015.13 o 25 3 0 1004.35 1900.84 882.55 o 27 3 0 4206.04 6607.59 1110.54 o 29 3 0 1696.51 2812.40 1465.43 o 31 3 0 5000.89 5665.10 1242.35 o 33 3 0 4432.33 4465.70 1216.92 o 35 3 0 71.82 858.02 1162.74 o 37 3 0 11871.12 13102.20 1683.41 o 39 3 0 2405.52 5713.95 1462.58 o 41 3 0 115.52 1006.08 1276.81 o 0 4 0 3956.97 4937.17 2847.03 o 2 4 0 13744.85 13119.98 2447.70 o 4 4 0 1767.62 593.04 1669.80 o 6 4 0 1421.96 548.76 1609.91 o 8 4 0 1211.26 -1277.07 2169.85 o 10 4 0 37.35 1057.21 3578.63 o 12 4 0 5574.35 5144.50 1858.61 o 14 4 0 1559.10 1231.19 1531.29 o 16 4 0 5847.41 5112.43 1821.50 o 18 4 0 3400.30 3772.95 1548.25 o 20 4 0 16778.20 10250.78 1978.44 o 22 4 0 380.31 922.81 1429.31 o 24 4 0 2221.70 799.10 1447.18 o 26 4 0 1430.92 133.92 2335.65 o 28 4 0 6221.03 3167.47 1751.81 o -55 1 1 774.16 1858.70 1816.30 o -53 1 1 422.33 2934.65 1188.49 o -51 1 1 1207.16 1914.31 1246.49 o -49 1 1 6207.03 6547.22 1387.55 o -47 1 1 446.54 815.09 1120.57 o -45 1 1 11410.01 9959.15 1339.05 o -43 1 1 4274.11 5247.88 1121.69 o -41 1 1 1266.28 1845.25 945.26 o -39 1 1 8867.16 6602.60 1101.30 o -37 1 1 13097.57 13182.64 1278.13 o -35 1 1 2785.67 3922.59 942.89 o -33 1 1 18573.25 17781.79 1612.65 o -31 1 1 10972.05 11985.98 1113.67 o -29 1 1 11762.12 14412.72 1767.42 o -27 1 1 5324.12 5702.07 832.81 o -25 1 1 3904.25 3673.62 796.72 o -23 1 1 4333.00 6237.18 727.71 o -21 1 1 45211.16 45834.00 2012.92 o -19 1 1 981.95 1366.36 573.61 o -17 1 1 42.18 188.13 520.49 o -15 1 1 7134.73 8543.01 648.54 o -13 1 1 582.46 1930.59 589.58 o -11 1 1 24967.43 22782.10 1055.68 o -9 1 1 201476.81 231287.17 8746.04 o -7 1 1 1276.22 2444.15 448.84 o -5 1 1 212290.09 240204.33 8083.82 o -3 1 1 321.16 464.94 172.11 o -1 1 1 1500.14 2248.55 213.42 o 1 1 1 2285.48 2521.75 246.32 o 3 1 1 12339.19 14006.51 825.58 o 5 1 1 67386.28 69538.66 2717.65 o 7 1 1 5050.74 5609.38 458.45 o 9 1 1 98679.41 103570.24 4007.76 o 11 1 1 4588.81 5949.82 840.80 o 13 1 1 27437.98 23846.95 1131.62 o 15 1 1 80.33 -20.59 407.96 o 17 1 1 104070.60 99993.81 3958.96 o 19 1 1 34409.03 33224.77 1557.71 o 21 1 1 45305.79 42008.25 1906.83 o 23 1 1 23159.22 24147.39 1340.33 o 25 1 1 3734.59 4001.38 762.01 o 27 1 1 10532.02 9561.32 972.06 o 29 1 1 615.94 1781.20 1086.87 o 31 1 1 14039.18 14519.40 1255.34 o 33 1 1 4402.88 4100.09 911.91 o 35 1 1 1095.98 2437.60 944.75 o 37 1 1 7650.85 6443.54 1087.86 o 39 1 1 7.51 51.73 878.55 o 41 1 1 4862.34 3703.12 1002.10 o 43 1 1 26476.74 23040.98 1775.74 o 45 1 1 11888.74 10368.20 1464.73 o 47 1 1 4074.30 5446.88 1351.07 o 49 1 1 9009.90 9108.99 1493.70 o 51 1 1 5136.67 5291.85 1420.62 o 53 1 1 469.40 2535.21 1403.78 o -50 2 1 6830.04 5941.55 1465.92 o -48 2 1 609.49 2734.54 1356.63 o -46 2 1 4090.91 5504.73 1813.82 o -44 2 1 2950.84 4241.97 1261.02 o -42 2 1 28.82 1082.67 1113.03 o -40 2 1 350.55 2109.59 1044.69 o -38 2 1 7874.42 8652.75 1205.20 o -36 2 1 1546.88 1420.61 970.76 o -34 2 1 22901.28 25030.95 1717.09 o -32 2 1 89.70 2150.15 934.94 o -30 2 1 27839.59 29449.64 1742.92 o -28 2 1 16732.04 19940.21 1584.92 o -26 2 1 5576.36 5928.02 1111.49 o -24 2 1 17726.94 20838.43 1349.51 o -22 2 1 301.15 1882.07 643.00 o -20 2 1 14367.93 16620.19 1100.76 o -18 2 1 1649.40 3649.26 611.35 o -16 2 1 13.12 1185.87 489.36 o -14 2 1 24380.08 26110.09 1304.22 o -12 2 1 25384.43 25015.03 1229.64 o -10 2 1 554.54 509.76 375.15 o -8 2 1 114750.27 119878.65 4685.32 o -6 2 1 7069.99 8863.57 725.02 o -4 2 1 51950.29 50781.59 2095.26 o -2 2 1 12562.14 11809.88 681.06 o 0 2 1 105047.95 94097.74 3684.81 o 2 2 1 19070.50 19176.70 1221.26 o 4 2 1 8146.85 9654.35 852.85 o 6 2 1 935.27 910.94 466.15 o 8 2 1 11404.97 13399.45 822.97 o 10 2 1 493.52 1315.56 562.90 o 12 2 1 30198.73 29244.38 1393.63 o 14 2 1 225.46 1274.73 500.26 o 16 2 1 23422.26 22309.69 1230.32 o 18 2 1 198.15 918.15 591.07 o 20 2 1 2903.19 4957.40 751.54 o 22 2 1 50886.39 45600.39 2161.21 o 24 2 1 16542.86 20953.32 1392.06 o 26 2 1 15240.64 16493.92 1280.52 o 28 2 1 14418.21 17436.69 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3153.13 o -40 0 2 8.55 -657.80 1118.12 o -38 0 2 67158.03 59171.30 4216.23 o -36 0 2 3869.42 2943.04 1543.33 o -34 0 2 13776.46 13658.99 1736.43 o -32 0 2 16543.99 18030.74 1877.83 o -30 0 2 20203.34 26023.58 2080.47 o -28 0 2 71378.30 72251.83 8456.43 o -26 0 2 46784.95 51027.42 3161.05 o -24 0 2 54949.66 53839.84 3275.39 o -22 0 2 150527.84 155512.91 8533.70 o -20 0 2 332.08 347.34 642.97 o -18 0 2 23370.98 21177.14 1533.96 o -16 0 2 40487.43 40369.66 2437.05 o -14 0 2 97599.23 107784.50 5894.75 o -12 0 2 1020.30 699.37 456.03 o -10 0 2 4110.23 5500.36 556.79 o -8 0 2 19672.23 19842.95 2366.89 o -6 0 2 453.40 477.98 223.60 o -4 0 2 17211.23 14210.58 793.16 o -2 0 2 33.10 -28.38 28.38 o 2 0 2 1350.45 1385.89 140.58 o 4 0 2 16857.42 14941.13 916.35 o 6 0 2 133.03 134.18 303.68 o 8 0 2 67237.51 68554.11 3800.34 o 10 0 2 36287.49 37478.74 2235.13 o 12 0 2 180074.02 179236.31 9676.63 o 14 0 2 914.38 -393.07 1607.89 o 16 0 2 45549.22 38128.61 2373.06 o 18 0 2 1611.22 1827.34 731.72 o 20 0 2 143.61 -672.83 672.83 o 22 0 2 193471.27 190469.97 10429.69 o 24 0 2 362.50 2572.52 998.01 o 26 0 2 42121.27 40374.23 2736.30 o 28 0 2 417.61 1092.95 1213.80 o 30 0 2 92506.76 89508.48 8053.09 o 32 0 2 2960.46 3713.98 1265.49 o 34 0 2 92143.03 86653.01 5827.00 o 36 0 2 170.44 2388.38 1783.45 o 38 0 2 79871.19 67177.88 4502.97 o 40 0 2 415.27 1773.48 1876.08 o 42 0 2 11243.42 7687.85 1765.79 o 44 0 2 72.43 73.14 1772.19 o 46 0 2 7354.98 5207.26 1738.71 o 48 0 2 2696.75 4207.55 3539.35 o 50 0 2 6980.60 7763.78 5045.64 o 52 0 2 6600.60 4517.67 2871.72 o -55 1 2 6082.20 5500.99 1481.06 o -53 1 2 202.73 1776.27 1318.01 o -51 1 2 2532.55 4498.19 1333.72 o -49 1 2 9735.04 11143.48 1498.22 o -47 1 2 1746.04 2011.22 1091.44 o -45 1 2 12498.97 10639.36 1335.28 o -43 1 2 15077.48 14095.91 1747.77 o -41 1 2 3747.60 2985.10 1001.10 o -39 1 2 12833.93 12949.33 1280.08 o -37 1 2 12908.57 12787.21 1262.99 o -35 1 2 31163.11 32098.27 1828.62 o -33 1 2 13786.26 13388.22 1408.92 o -31 1 2 6654.94 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