#------------------------------------------------------------------------------ #$Date: 2021-07-16 08:08:54 +0300 (Fri, 16 Jul 2021) $ #$Revision: 267585 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/88/2108837.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_2108837 _cell_angle_alpha 90.000 _cell_angle_beta 96.149 _cell_angle_gamma 90.000 _cell_length_a 13.7324 _cell_length_b 24.4482 _cell_length_c 8.2375 _exptl_crystal_F_000 1760.00 _reflns_d_resolution_high 0.4995 _cod_data_source_file xk5079KB01sup4.hkl _cod_data_source_block KB01 _shelx_title ' KB01 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 933.47 _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 1009.47 1145.43 27.17 o 4 0 0 554463.69 542652.50 9961.29 o 6 0 0 19048.60 18133.90 359.87 o 8 0 0 185891.59 193217.80 3886.07 o 10 0 0 159.59 129.19 21.42 o 12 0 0 15637.76 15462.47 330.65 o 14 0 0 457.86 493.74 42.24 o 16 0 0 21.42 45.71 35.00 o 18 0 0 83.31 75.98 35.08 o 20 0 0 4286.73 4048.16 136.07 o 22 0 0 41.64 30.74 52.20 o 24 0 0 4180.95 3998.00 234.79 o 26 0 0 6.65 31.03 115.21 o 1 1 0 45528.99 45223.29 1211.68 o 3 1 0 43089.70 45617.30 622.48 o 5 1 0 138155.97 142920.50 1912.64 o 7 1 0 481.95 753.70 21.75 o 9 1 0 40591.26 40856.81 583.48 o 11 1 0 7118.98 7397.98 126.81 o 13 1 0 19316.31 18582.28 287.02 o 15 1 0 13864.36 13785.20 216.11 o 17 1 0 606.01 597.80 33.97 o 19 1 0 7558.87 7640.82 149.15 o 21 1 0 95.11 97.44 37.04 o 23 1 0 4456.92 4539.79 159.04 o 25 1 0 232.88 236.65 116.54 o 27 1 0 1142.67 1290.81 195.35 o 0 2 0 8860.00 8953.99 323.79 o 2 2 0 1463.10 1411.14 30.80 o 4 2 0 1026.92 1474.10 43.18 o 6 2 0 1740.20 1485.97 33.78 o 8 2 0 545.35 653.89 30.77 o 10 2 0 85.07 112.45 15.60 o 12 2 0 928.69 1028.77 37.31 o 14 2 0 1465.97 1616.42 47.01 o 16 2 0 3205.79 2993.32 63.61 o 18 2 0 1934.68 1985.57 60.02 o 20 2 0 2082.70 2046.17 70.37 o 22 2 0 2238.19 2257.87 89.90 o 24 2 0 1129.87 1210.36 126.23 o 26 2 0 741.50 680.15 130.04 o 1 3 0 1177.92 1311.38 31.46 o 3 3 0 11381.38 12181.00 214.74 o 5 3 0 14533.77 15269.30 228.18 o 7 3 0 22221.94 24099.99 368.63 o 9 3 0 27622.10 29077.81 460.82 o 11 3 0 10903.14 11138.98 180.09 o 13 3 0 8576.97 8667.98 139.36 o 15 3 0 4252.08 4384.24 89.72 o 17 3 0 5261.18 5134.05 100.34 o 19 3 0 4187.68 4050.05 100.30 o 21 3 0 1982.25 2080.85 85.95 o 23 3 0 1058.70 1098.12 79.82 o 25 3 0 185.21 173.96 109.31 o 27 3 0 102.99 111.15 170.52 o 0 4 0 243129.47 236522.19 6313.33 o 2 4 0 43757.05 50047.91 861.17 o 4 4 0 193210.02 201149.52 3232.35 o 6 4 0 47750.41 49937.90 824.75 o 8 4 0 51708.16 52701.28 768.62 o 10 4 0 15246.37 15058.86 227.46 o 12 4 0 3937.33 3891.63 77.18 o 14 4 0 4007.14 3804.80 74.24 o 16 4 0 3722.59 3594.41 71.64 o 18 4 0 756.32 754.88 39.21 o 20 4 0 3255.68 3319.52 123.70 o 22 4 0 552.47 572.94 62.33 o 24 4 0 3785.86 3632.85 173.25 o 26 4 0 0.58 18.75 166.35 o 1 5 0 100013.58 103748.52 1775.59 o 3 5 0 19015.23 17328.68 368.15 o 5 5 0 78463.98 79007.84 1359.20 o 7 5 0 245.67 273.58 15.58 o 9 5 0 30051.14 29489.50 430.73 o 11 5 0 11295.84 11105.30 200.62 o 13 5 0 3790.76 3876.95 81.44 o 15 5 0 8937.82 8674.81 160.86 o 17 5 0 1009.89 1045.22 43.88 o 19 5 0 13796.75 13654.59 286.07 o 21 5 0 54.06 49.77 43.44 o 23 5 0 2648.50 2567.28 124.25 o 25 5 0 320.65 402.14 145.43 o 27 5 0 1212.22 1331.50 375.07 o 0 6 0 201137.62 202821.52 3939.17 o 2 6 0 167205.70 171040.19 3243.10 o 4 6 0 147571.36 156137.69 2957.75 o 6 6 0 56369.46 56579.28 936.71 o 8 6 0 36032.07 35098.07 641.84 o 10 6 0 14943.10 14776.16 254.26 o 12 6 0 6212.75 6072.51 110.17 o 14 6 0 39.46 66.38 19.94 o 16 6 0 1113.05 1063.09 41.20 o 18 6 0 713.68 650.44 41.87 o 20 6 0 1937.57 1936.81 80.07 o 22 6 0 1845.09 1949.41 99.82 o 24 6 0 2530.96 2488.39 162.31 o 26 6 0 1182.49 1201.30 167.40 o 1 7 0 88299.96 91156.03 1436.06 o 3 7 0 112866.92 117141.71 2289.30 o 5 7 0 36484.85 38845.56 622.35 o 7 7 0 83008.62 84155.90 1560.25 o 9 7 0 32.13 51.80 16.76 o 11 7 0 26339.62 26041.38 399.46 o 13 7 0 869.29 1033.51 46.43 o 15 7 0 5078.09 4952.66 97.64 o 17 7 0 6871.65 6875.38 139.22 o 19 7 0 689.72 751.87 52.45 o 21 7 0 6043.77 6321.41 166.04 o 23 7 0 50.65 54.07 76.57 o 25 7 0 1569.12 1441.49 182.00 o 27 7 0 172.86 186.90 171.95 o 0 8 0 54864.08 59473.21 1237.32 o 2 8 0 166944.31 173440.53 2785.56 o 4 8 0 69083.74 69426.39 1949.49 o 6 8 0 55850.66 58714.66 953.15 o 8 8 0 23816.92 24811.13 384.32 o 10 8 0 11094.19 11287.23 183.48 o 12 8 0 17683.23 17428.55 279.70 o 14 8 0 4.49 19.63 25.28 o 16 8 0 2326.77 2432.92 68.16 o 18 8 0 2320.13 2499.20 89.70 o 20 8 0 247.62 254.41 44.25 o 22 8 0 2848.70 2858.56 140.51 o 24 8 0 107.31 134.60 85.39 o 26 8 0 2294.35 2981.81 496.97 o 1 9 0 7067.66 7500.83 113.63 o 3 9 0 6865.50 7389.52 146.98 o 5 9 0 8573.03 8251.14 162.73 o 7 9 0 526.39 566.15 31.83 o 9 9 0 30260.01 30607.14 569.39 o 11 9 0 7845.42 7961.05 169.57 o 13 9 0 16367.31 16278.04 256.70 o 15 9 0 2881.74 2897.79 81.46 o 17 9 0 9093.52 8993.97 178.37 o 19 9 0 2699.06 2492.79 151.65 o 21 9 0 2464.82 2425.20 103.91 o 23 9 0 261.22 243.40 76.31 o 25 9 0 421.39 508.10 209.39 o 0 10 0 3800.37 3745.32 82.15 o 2 10 0 28482.70 29985.09 489.87 o 4 10 0 10452.69 11156.74 234.93 o 6 10 0 9.48 34.38 43.31 o 8 10 0 2405.02 2273.16 71.12 o 10 10 0 155.82 261.88 21.16 o 12 10 0 894.77 969.75 36.67 o 14 10 0 3663.06 3545.39 82.09 o 16 10 0 1589.89 1550.38 55.93 o 18 10 0 3044.90 2965.02 118.13 o 20 10 0 1746.83 1731.52 85.01 o 22 10 0 1149.56 1085.43 93.28 o 24 10 0 1106.66 965.04 192.73 o 26 10 0 875.82 1078.33 375.07 o 1 11 0 23123.95 21233.55 336.34 o 3 11 0 42457.52 42748.81 684.26 o 5 11 0 5001.79 5158.42 169.72 o 7 11 0 44245.95 44671.88 1064.42 o 9 11 0 6718.94 6929.49 129.86 o 11 11 0 19566.29 19367.45 311.41 o 13 11 0 14338.55 14286.95 241.13 o 15 11 0 3979.39 4002.67 101.18 o 17 11 0 12469.28 11578.86 291.44 o 19 11 0 47.70 48.09 46.36 o 21 11 0 7205.56 7129.15 218.44 o 23 11 0 389.02 374.11 105.04 o 25 11 0 2509.35 2597.36 468.84 o 0 12 0 643.65 1121.77 48.80 o 2 12 0 406083.12 411422.53 6348.89 o 4 12 0 1568.36 1364.92 87.50 o 6 12 0 158241.19 159832.12 2957.74 o 8 12 0 332.60 454.22 31.98 o 10 12 0 62251.98 61629.86 1051.17 o 12 12 0 971.79 975.01 39.13 o 14 12 0 1429.89 1363.40 52.74 o 16 12 0 486.01 375.51 41.29 o 18 12 0 2641.32 2702.97 134.57 o 20 12 0 76.20 69.12 47.99 o 22 12 0 4742.48 4819.03 197.06 o 24 12 0 170.61 203.85 141.79 o 26 12 0 3711.25 3947.61 609.49 o 1 13 0 75147.54 78151.65 1099.11 o 3 13 0 61378.70 60736.33 965.97 o 5 13 0 13940.41 14643.05 376.66 o 7 13 0 55665.99 56608.67 1548.87 o 9 13 0 489.69 528.66 29.49 o 11 13 0 10833.17 10621.60 174.17 o 13 13 0 6242.05 6288.15 122.59 o 15 13 0 7936.77 7827.24 210.73 o 17 13 0 6365.16 5530.79 293.24 o 19 13 0 88.70 110.79 55.85 o 21 13 0 4144.24 4328.25 174.30 o 23 13 0 32.09 38.32 150.78 o 25 13 0 1097.96 1187.22 211.01 o 0 14 0 1424.92 1257.36 59.49 o 2 14 0 2237.29 1913.49 40.46 o 4 14 0 10760.70 11060.78 242.71 o 6 14 0 198.88 305.86 36.21 o 8 14 0 43.60 55.85 20.66 o 10 14 0 90.21 193.47 24.89 o 12 14 0 25.09 24.28 23.01 o 14 14 0 25.87 42.05 36.88 o 16 14 0 2186.90 2301.91 178.32 o 18 14 0 8.68 20.30 52.08 o 20 14 0 489.24 539.65 67.59 o 22 14 0 206.55 266.70 139.20 o 1 15 0 2525.00 2206.80 41.36 o 3 15 0 22269.73 23826.15 443.45 o 5 15 0 40.88 102.39 20.34 o 7 15 0 23809.14 23342.56 454.33 o 9 15 0 6183.64 6659.22 146.40 o 11 15 0 15329.80 15363.02 299.54 o 13 15 0 1921.48 1841.54 72.86 o 15 15 0 7777.71 7343.41 287.33 o 17 15 0 3115.13 2969.42 179.51 o 19 15 0 5756.19 5900.51 218.45 o 21 15 0 653.06 645.08 121.46 o 23 15 0 566.25 656.37 328.19 o 25 15 0 6.34 37.51 271.93 o 0 16 0 5668.62 6042.82 137.08 o 2 16 0 130561.55 133202.31 2107.05 o 4 16 0 12668.35 13925.97 269.48 o 6 16 0 70928.63 67003.91 1443.33 o 8 16 0 6444.10 6733.87 138.03 o 10 16 0 23281.33 22824.71 455.84 o 12 16 0 2508.81 2285.20 86.04 o 14 16 0 2.91 12.90 41.94 o 16 16 0 174.60 186.03 46.47 o 18 16 0 2485.85 2082.26 200.68 o 20 16 0 70.14 126.98 91.59 o 22 16 0 3020.06 3272.48 590.74 o 24 16 0 72.42 28.13 253.17 o 1 17 0 6536.87 6177.85 92.19 o 3 17 0 32657.62 33248.55 645.39 o 5 17 0 1150.57 1414.52 57.49 o 7 17 0 19264.91 20404.75 427.12 o 9 17 0 5481.44 5187.26 123.49 o 11 17 0 6797.12 7051.26 156.29 o 13 17 0 8802.54 8987.19 248.26 o 15 17 0 664.65 792.71 75.16 o 17 17 0 10600.99 10163.19 323.73 o 19 17 0 239.13 180.24 58.86 o 21 17 0 6687.50 5222.85 656.37 o 23 17 0 459.11 450.08 309.43 o 0 18 0 55575.85 53908.36 1219.47 o 2 18 0 61493.31 62287.43 1079.58 o 4 18 0 16093.05 15827.27 294.44 o 6 18 0 23481.57 22282.88 578.97 o 8 18 0 11547.01 11182.61 251.00 o 10 18 0 3254.36 3572.57 100.21 o 12 18 0 3.10 34.52 38.76 o 14 18 0 150.08 113.19 49.08 o 16 18 0 591.33 558.64 80.23 o 18 18 0 796.05 688.20 90.64 o 20 18 0 1628.86 1435.19 210.65 o 22 18 0 842.95 768.89 212.17 o 1 19 0 30826.93 31213.52 560.49 o 3 19 0 50393.88 49732.11 795.55 o 5 19 0 45387.08 45545.38 857.95 o 7 19 0 1789.99 1869.74 85.05 o 9 19 0 30342.74 31108.52 604.09 o 11 19 0 418.54 406.82 37.55 o 13 19 0 12592.15 12222.93 311.11 o 15 19 0 3381.53 3497.32 178.46 o 17 19 0 1656.39 1599.25 132.46 o 19 19 0 3080.53 3197.20 259.80 o 21 19 0 65.54 103.14 215.67 o 0 20 0 74954.15 78316.38 1643.54 o 2 20 0 38480.30 38708.43 563.60 o 4 20 0 42826.34 44577.95 797.69 o 6 20 0 15155.08 14601.14 288.45 o 8 20 0 16626.62 17596.14 339.62 o 10 20 0 4185.15 4008.26 114.88 o 12 20 0 2377.13 2063.26 155.53 o 14 20 0 1341.56 1127.93 82.67 o 16 20 0 16.07 34.32 70.75 o 18 20 0 50.54 77.08 63.82 o 20 20 0 1480.46 2166.03 468.84 o 22 20 0 168.31 243.80 234.42 o 1 21 0 1516.26 1608.71 42.10 o 3 21 0 9491.53 9294.92 158.99 o 5 21 0 1.37 22.05 22.31 o 7 21 0 18225.46 18648.96 396.15 o 9 21 0 2633.17 2935.44 114.06 o 11 21 0 14551.31 13199.85 558.58 o 13 21 0 905.79 1006.84 72.96 o 15 21 0 5951.94 6171.00 215.87 o 17 21 0 1194.42 1224.04 117.03 o 19 21 0 2476.57 3225.60 506.34 o 21 21 0 694.91 778.27 300.06 o 0 22 0 17601.55 18299.85 413.76 o 2 22 0 13265.91 13589.58 218.49 o 4 22 0 3002.18 3324.45 73.40 o 6 22 0 9053.63 8544.38 168.69 o 8 22 0 3479.35 3317.23 116.69 o 10 22 0 522.33 532.92 47.79 o 12 22 0 460.07 417.43 59.49 o 14 22 0 105.43 86.24 41.41 o 16 22 0 765.79 758.69 93.19 o 18 22 0 102.21 67.89 86.86 o 1 23 0 17655.34 17343.73 325.82 o 3 23 0 6191.78 6018.77 108.27 o 5 23 0 23554.34 23908.32 425.62 o 7 23 0 66.81 54.62 25.82 o 9 23 0 7640.04 7954.35 196.31 o 11 23 0 5320.20 5416.15 200.55 o 13 23 0 2236.62 2036.72 157.66 o 15 23 0 7199.67 6738.22 243.56 o 17 23 0 244.70 206.73 61.56 o 19 23 0 7620.63 9282.98 1003.31 o 21 23 0 27.99 18.75 187.53 o 23 23 0 2580.19 3216.22 590.74 o 0 24 0 88025.69 88975.48 2083.97 o 2 24 0 1558.27 1619.29 50.67 o 4 24 0 56965.15 58535.64 940.52 o 6 24 0 1991.10 1748.02 50.30 o 8 24 0 23987.69 23462.15 608.55 o 10 24 0 1920.40 1608.20 105.04 o 12 24 0 3302.97 3097.65 156.42 o 14 24 0 1217.61 1050.56 84.88 o 16 24 0 1137.95 1022.18 82.04 o 18 24 0 385.90 315.15 135.80 o 22 24 0 597.52 431.33 281.30 o 1 25 0 20041.66 19429.25 363.76 o 3 25 0 8050.47 8375.22 146.01 o 5 25 0 24990.08 25636.21 404.65 o 7 25 0 2082.64 2259.63 81.73 o 9 25 0 10202.56 10615.73 336.75 o 11 25 0 16.51 17.14 53.32 o 13 25 0 4679.20 4524.31 228.19 o 15 25 0 1505.97 1452.36 99.19 o 17 25 0 541.23 516.21 132.11 o 0 26 0 4635.43 4524.08 122.24 o 2 26 0 2763.84 3029.40 74.40 o 4 26 0 828.52 945.50 39.00 o 6 26 0 1666.80 1752.04 64.27 o 8 26 0 982.42 968.28 61.03 o 10 26 0 184.65 191.79 43.16 o 12 26 0 24.47 23.75 55.40 o 14 26 0 77.93 108.79 65.42 o 16 26 0 594.54 525.47 62.70 o 18 26 0 219.67 262.55 215.67 o 1 27 0 5535.32 5210.96 113.95 o 3 27 0 239.62 193.16 24.85 o 5 27 0 8913.25 8242.17 282.63 o 7 27 0 43.53 69.31 29.98 o 9 27 0 11644.87 11931.12 305.11 o 11 27 0 1326.86 1335.37 100.03 o 13 27 0 3775.94 3176.02 211.17 o 15 27 0 160.88 121.18 53.86 o 17 27 0 2802.84 3251.31 348.05 o 0 28 0 60200.46 63080.29 1432.03 o 2 28 0 1076.46 1215.35 44.24 o 4 28 0 41252.54 41385.57 749.78 o 6 28 0 619.71 591.60 43.25 o 8 28 0 11949.30 11470.06 409.99 o 10 28 0 330.07 255.41 50.43 o 12 28 0 3048.52 2906.73 261.38 o 14 28 0 607.69 472.95 67.27 o 16 28 0 91.45 85.46 115.89 o 1 29 0 7284.60 7501.87 133.56 o 3 29 0 2048.30 2132.16 68.83 o 5 29 0 9452.62 9208.59 220.89 o 7 29 0 48.72 62.81 30.63 o 9 29 0 3619.57 3507.58 224.76 o 11 29 0 2261.15 2361.66 146.32 o 13 29 0 1543.93 1523.81 103.92 o 15 29 0 3745.61 4240.55 335.30 o 17 29 0 22.64 75.01 159.40 o 0 30 0 4071.92 4174.86 137.32 o 2 30 0 7426.90 7874.86 148.98 o 4 30 0 5060.93 5160.25 126.79 o 6 30 0 954.83 1090.64 61.85 o 8 30 0 3519.95 3789.95 177.57 o 10 30 0 43.27 66.08 47.54 o 12 30 0 329.95 366.08 65.87 o 14 30 0 430.54 376.99 97.66 o 1 31 0 9345.70 9814.87 179.41 o 3 31 0 7617.10 7894.27 194.22 o 5 31 0 856.01 1057.03 55.38 o 7 31 0 14564.39 14806.24 423.83 o 9 31 0 1230.21 1098.83 80.78 o 11 31 0 5029.99 5662.33 282.79 o 13 31 0 1986.97 1873.20 212.13 o 15 31 0 1301.88 1355.89 225.14 o 0 32 0 11812.79 11559.42 319.90 o 2 32 0 21976.14 22478.83 405.82 o 4 32 0 4928.21 4864.70 132.09 o 6 32 0 13129.53 13493.85 334.99 o 8 32 0 3975.79 3624.11 176.67 o 10 32 0 3208.90 3410.90 193.72 o 12 32 0 35.07 39.36 89.65 o 14 32 0 228.11 159.40 196.91 o 16 32 0 25.85 0.00 159.40 o 1 33 0 1077.23 1057.38 49.01 o 3 33 0 714.80 726.81 44.59 o 5 33 0 4315.08 4118.73 132.25 o 7 33 0 444.89 461.59 53.43 o 9 33 0 2479.81 2312.75 139.74 o 11 33 0 1035.07 1061.18 94.23 o 13 33 0 2724.52 2044.27 247.57 o 15 33 0 1549.50 1200.22 300.06 o 0 34 0 4698.26 4228.74 168.51 o 2 34 0 5482.32 5744.28 138.49 o 4 34 0 4172.50 4258.61 139.90 o 6 34 0 1742.80 1831.04 98.94 o 8 34 0 2289.17 2422.49 134.15 o 10 34 0 1496.96 1684.01 114.84 o 12 34 0 451.11 382.78 127.08 o 14 34 0 41.05 121.90 187.53 o 16 34 0 201.04 196.91 196.91 o 1 35 0 2659.89 2969.36 95.90 o 3 35 0 8797.71 9332.97 207.57 o 5 35 0 130.28 154.27 46.47 o 7 35 0 7495.95 8150.77 228.34 o 9 35 0 299.13 222.98 53.06 o 11 35 0 1777.19 2028.15 146.24 o 13 35 0 1259.37 1303.37 309.43 o 0 36 0 820.11 799.88 88.43 o 2 36 0 15877.21 16878.21 394.75 o 4 36 0 1421.02 1367.63 71.12 o 6 36 0 8050.59 8766.76 237.30 o 8 36 0 1593.00 1458.45 97.53 o 10 36 0 2236.38 2090.24 154.54 o 12 36 0 1228.70 740.76 271.93 o 14 36 0 53.90 84.39 187.53 o 16 36 0 298.54 196.91 225.04 o 1 37 0 1658.12 1798.39 87.29 o 3 37 0 4291.78 4685.75 157.98 o 5 37 0 642.93 740.44 71.31 o 7 37 0 2207.27 2545.50 113.92 o 9 37 0 42.50 35.80 67.35 o 11 37 0 2097.22 1883.62 337.89 o 13 37 0 883.68 543.85 234.42 o 15 37 0 612.60 450.08 253.17 o 0 38 0 449.54 611.53 77.94 o 2 38 0 388.28 410.20 59.43 o 4 38 0 55.07 90.90 42.26 o 6 38 0 989.47 1000.34 84.02 o 8 38 0 70.77 80.08 71.44 o 10 38 0 270.66 390.68 127.30 o 12 38 0 24.94 37.51 206.29 o 1 39 0 372.79 377.74 56.69 o 3 39 0 635.71 584.33 61.58 o 5 39 0 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