#------------------------------------------------------------------------------ #$Date: 2019-02-13 05:30:19 +0200 (Wed, 13 Feb 2019) $ #$Revision: 213617 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/14/2021482.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_2021482 _cell_angle_alpha 90.000 _cell_angle_beta 100.620 _cell_angle_gamma 90.000 _cell_length_a 39.4643 _cell_length_b 8.5132 _cell_length_c 8.0044 _exptl_crystal_F_000 1168.00 _reflns_d_resolution_high 0.7000 _cod_data_source_file ku32351bsup3.hkl _cod_data_source_block 1b _shelx_title ' SIR2004 run in space group C 2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 335.93 _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 8 0 0 56147.67 58216.24 352.89 o 10 0 0 76.98 90.21 10.79 o 12 0 0 13725.06 13757.04 124.95 o 14 0 0 7699.18 7857.65 102.50 o 16 0 0 23705.18 24790.13 195.05 o 18 0 0 2476.03 2684.85 68.55 o 20 0 0 691.43 871.80 42.48 o 22 0 0 2090.73 2262.78 70.24 o 24 0 0 18972.50 20706.96 272.78 o 26 0 0 7913.48 7779.41 184.06 o 28 0 0 1358.79 1309.01 71.32 o 30 0 0 995.77 1174.12 61.07 o 32 0 0 7398.26 7826.22 198.35 o 34 0 0 8278.37 8424.10 188.92 o 36 0 0 1550.40 1645.05 79.67 o 38 0 0 3615.60 3596.16 120.30 o 40 0 0 314.19 414.29 43.54 o 42 0 0 955.88 987.25 88.09 o 44 0 0 136.60 106.56 33.12 o 46 0 0 1073.90 1108.53 96.58 o 48 0 0 303.14 267.30 51.04 o 50 0 0 416.87 382.11 95.53 o 52 0 0 52.14 86.54 60.69 o 54 0 0 157.21 153.97 66.31 o 7 1 0 9826.45 10568.41 75.34 o 9 1 0 1.27 7.20 6.79 o 11 1 0 5403.64 5376.56 60.03 o 13 1 0 2942.03 2824.50 47.53 o 15 1 0 73.73 70.23 21.90 o 17 1 0 8012.42 8927.66 111.20 o 19 1 0 14.44 41.20 11.95 o 21 1 0 437.58 402.54 21.14 o 23 1 0 598.78 547.86 25.74 o 25 1 0 575.72 482.27 28.53 o 27 1 0 1147.37 1150.70 45.28 o 29 1 0 80.72 101.51 17.18 o 31 1 0 144.40 115.99 18.89 o 33 1 0 913.82 935.44 46.24 o 35 1 0 51.03 47.70 15.47 o 37 1 0 228.31 202.15 24.72 o 39 1 0 36.11 16.60 11.50 o 41 1 0 5.06 -0.90 13.89 o 43 1 0 545.93 613.83 44.04 o 45 1 0 2.73 -18.98 18.98 o 47 1 0 2.41 -7.62 14.05 o 49 1 0 100.45 68.94 23.71 o 51 1 0 14.37 -33.77 33.77 o 53 1 0 8.35 -11.48 27.03 o 55 1 0 215.03 318.58 67.94 o 0 2 0 81239.01 88364.48 337.15 o 2 2 0 1671.01 1495.62 30.86 o 4 2 0 1.23 18.21 5.26 o 6 2 0 51961.27 55889.21 460.49 o 8 2 0 19418.26 20912.35 252.77 o 10 2 0 3969.89 4285.61 61.73 o 12 2 0 9105.92 9446.38 103.78 o 14 2 0 5333.84 5519.46 72.27 o 16 2 0 31367.56 33928.56 302.85 o 18 2 0 2044.58 1779.82 45.75 o 20 2 0 65.84 29.43 10.65 o 22 2 0 1512.80 1499.37 49.10 o 24 2 0 12666.79 13321.99 169.25 o 26 2 0 1481.34 1385.41 57.84 o 28 2 0 162.91 207.95 32.44 o 30 2 0 2058.98 2138.83 66.77 o 32 2 0 855.61 914.59 45.58 o 34 2 0 1395.46 1219.65 54.00 o 36 2 0 435.29 471.33 36.74 o 38 2 0 789.74 717.42 44.76 o 40 2 0 0.12 0.41 13.39 o 42 2 0 582.33 654.97 45.56 o 44 2 0 645.53 588.70 43.98 o 46 2 0 125.10 66.60 18.69 o 48 2 0 323.02 326.50 40.92 o 50 2 0 347.56 492.92 49.03 o 52 2 0 61.19 100.72 29.34 o 54 2 0 450.44 420.72 72.11 o 1 3 0 23980.84 25985.94 397.84 o 3 3 0 2353.11 2326.02 45.42 o 7 3 0 1068.21 1085.52 39.84 o 9 3 0 974.10 904.53 36.77 o 11 3 0 1021.84 1101.27 44.12 o 13 3 0 42.91 44.62 11.15 o 15 3 0 2910.95 2762.00 69.37 o 17 3 0 72.05 147.89 14.94 o 19 3 0 972.13 1023.74 37.60 o 21 3 0 328.75 328.76 22.13 o 23 3 0 1868.19 1812.74 53.81 o 25 3 0 283.08 244.58 27.82 o 27 3 0 1131.92 1170.87 56.22 o 29 3 0 277.86 318.00 32.47 o 31 3 0 12.49 4.18 15.11 o 33 3 0 2285.20 2022.76 80.96 o 35 3 0 61.51 26.98 19.22 o 37 3 0 186.95 220.93 26.76 o 39 3 0 32.23 30.01 14.76 o 41 3 0 59.88 34.28 15.27 o 43 3 0 72.55 37.33 23.03 o 45 3 0 0.06 -11.67 19.31 o 47 3 0 70.51 43.02 20.60 o 49 3 0 371.00 415.76 46.68 o 51 3 0 20.16 -1.79 16.12 o 53 3 0 122.89 23.27 33.72 o 0 4 0 3618.98 3323.21 93.28 o 2 4 0 1084.53 904.20 32.87 o 4 4 0 518.51 597.98 25.60 o 6 4 0 150.08 99.40 11.68 o 8 4 0 3556.08 3555.07 82.33 o 10 4 0 441.04 330.55 28.64 o 12 4 0 508.64 415.06 17.47 o 14 4 0 1441.61 1267.13 51.41 o 16 4 0 7722.94 8173.01 131.23 o 18 4 0 7.24 -7.96 9.56 o 20 4 0 3116.57 3320.52 89.15 o 22 4 0 811.80 649.25 41.70 o 24 4 0 45.97 47.02 19.38 o 26 4 0 237.91 208.71 26.35 o 28 4 0 8.36 -5.68 19.31 o 30 4 0 381.30 356.24 40.85 o 32 4 0 2.19 5.78 18.19 o 34 4 0 716.20 728.92 60.25 o 36 4 0 139.77 192.81 35.65 o 38 4 0 135.29 128.94 30.50 o 40 4 0 768.42 909.91 55.43 o 42 4 0 287.95 260.44 34.51 o 44 4 0 665.31 572.95 51.01 o 46 4 0 169.61 173.04 37.56 o 48 4 0 26.30 26.04 25.52 o 50 4 0 333.99 359.68 115.76 o 52 4 0 41.85 10.47 87.10 o 1 5 0 8789.77 9226.00 112.53 o 3 5 0 1424.52 1384.44 71.13 o 5 5 0 405.06 311.83 27.73 o 7 5 0 2229.54 2419.60 57.64 o 9 5 0 3060.89 3359.38 90.63 o 11 5 0 7381.62 8157.32 141.29 o 13 5 0 527.47 513.26 37.16 o 15 5 0 6458.23 6980.41 157.66 o 17 5 0 7330.13 7751.28 140.84 o 19 5 0 1300.09 1359.20 59.75 o 21 5 0 1486.30 1404.73 62.89 o 23 5 0 2789.43 2669.39 87.10 o 25 5 0 3930.20 3958.61 294.45 o 27 5 0 230.31 274.15 44.47 o 29 5 0 147.75 167.26 53.38 o 31 5 0 2141.12 2203.74 128.25 o 33 5 0 851.00 765.75 77.23 o 35 5 0 433.36 500.16 67.84 o 37 5 0 99.70 72.95 30.34 o 39 5 0 31.46 8.45 41.58 o 41 5 0 399.25 406.90 104.52 o 43 5 0 639.92 702.88 66.45 o 45 5 0 16.11 -16.37 23.80 o 47 5 0 97.29 99.87 40.51 o 49 5 0 614.07 856.76 100.46 o 0 6 0 423.09 349.02 33.25 o 2 6 0 567.02 515.34 23.26 o 4 6 0 0.39 10.90 7.46 o 6 6 0 2716.21 2637.97 56.14 o 8 6 0 3134.43 3233.51 98.41 o 10 6 0 378.16 485.38 39.22 o 12 6 0 34.95 14.82 11.21 o 14 6 0 1764.74 1845.00 75.06 o 16 6 0 1625.05 1731.16 72.14 o 18 6 0 2062.02 2198.38 81.69 o 20 6 0 1438.25 1268.51 93.75 o 22 6 0 167.41 152.80 37.74 o 24 6 0 636.21 677.68 70.67 o 26 6 0 605.49 530.61 104.52 o 28 6 0 2.19 0.85 24.03 o 30 6 0 463.90 499.04 66.32 o 32 6 0 484.12 468.30 97.77 o 34 6 0 163.11 185.46 44.31 o 36 6 0 18.72 12.24 24.57 o 38 6 0 743.29 767.63 72.04 o 40 6 0 682.73 634.83 83.77 o 42 6 0 203.20 209.06 50.08 o 44 6 0 3.68 22.62 27.20 o 46 6 0 6.35 -27.27 102.27 o 48 6 0 5.38 -26.97 34.17 o 1 7 0 3625.26 3755.45 81.57 o 3 7 0 115.97 103.21 12.68 o 5 7 0 242.48 239.07 21.19 o 7 7 0 5180.55 5316.23 106.95 o 9 7 0 1014.11 1079.35 62.50 o 11 7 0 9.69 17.55 13.94 o 13 7 0 642.95 535.58 44.49 o 15 7 0 1421.48 1403.77 71.03 o 17 7 0 2403.29 2610.36 137.23 o 19 7 0 558.30 597.22 69.92 o 21 7 0 13.72 13.04 67.99 o 23 7 0 73.71 -11.45 32.12 o 25 7 0 456.92 497.31 87.10 o 27 7 0 584.99 531.41 68.34 o 29 7 0 20.41 6.85 39.90 o 31 7 0 889.30 934.66 93.13 o 33 7 0 270.66 351.64 59.63 o 35 7 0 566.07 476.33 124.75 o 37 7 0 101.00 81.62 42.14 o 39 7 0 199.20 185.45 48.46 o 41 7 0 626.46 759.62 77.05 o 43 7 0 553.10 663.87 91.35 o 45 7 0 45.43 50.88 114.07 o 0 8 0 264.63 260.81 34.18 o 2 8 0 2.92 9.26 10.85 o 4 8 0 57.32 44.84 12.79 o 6 8 0 299.14 279.15 27.33 o 8 8 0 651.44 642.75 40.35 o 10 8 0 9.20 27.87 15.27 o 12 8 0 41.32 68.96 27.11 o 14 8 0 298.05 263.79 46.56 o 16 8 0 0.22 36.72 25.38 o 18 8 0 362.82 391.60 58.40 o 20 8 0 9.73 1.12 27.81 o 22 8 0 48.97 54.67 27.21 o 24 8 0 291.72 270.29 51.36 o 26 8 0 1.14 31.87 25.82 o 28 8 0 21.39 68.46 62.37 o 30 8 0 0.19 -20.23 60.69 o 32 8 0 0.03 -26.99 66.87 o 34 8 0 66.73 10.99 83.73 o 36 8 0 56.09 63.86 35.37 o 38 8 0 81.56 68.03 56.75 o 40 8 0 42.04 32.98 46.64 o 1 9 0 218.22 230.43 25.22 o 3 9 0 33.63 25.04 11.91 o 5 9 0 186.72 200.75 25.65 o 7 9 0 1494.73 1595.86 62.46 o 9 9 0 1375.82 1421.07 73.90 o 11 9 0 233.70 205.67 30.37 o 13 9 0 101.21 115.96 30.87 o 15 9 0 610.18 630.69 77.68 o 17 9 0 2412.54 2458.29 151.63 o 19 9 0 368.29 376.51 62.78 o 21 9 0 10.69 14.71 26.61 o 23 9 0 499.56 527.29 73.85 o 25 9 0 83.91 61.32 29.16 o 27 9 0 396.65 451.90 71.47 o 29 9 0 145.17 167.08 48.16 o 31 9 0 227.48 200.00 70.80 o 33 9 0 147.62 328.46 82.04 o 35 9 0 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432.03 58.76 o -53 1 1 229.58 259.50 39.13 o -51 1 1 4.27 -14.49 18.72 o -49 1 1 2.47 16.83 22.63 o -47 1 1 1050.63 1045.46 72.75 o -45 1 1 1677.35 1898.77 89.21 o -43 1 1 127.09 92.82 18.83 o -41 1 1 3.85 11.99 12.73 o -39 1 1 634.61 811.80 47.01 o -37 1 1 2483.39 2453.14 78.12 o -35 1 1 12.42 1.57 10.75 o -33 1 1 674.81 706.68 35.18 o -31 1 1 9343.43 9756.01 142.15 o -29 1 1 5858.29 6004.35 91.73 o -27 1 1 11517.01 12242.09 125.23 o -25 1 1 145.48 130.39 14.63 o -23 1 1 6797.74 6565.78 83.63 o -19 1 1 3332.86 3028.46 55.25 o -17 1 1 3883.19 3837.23 58.28 o -15 1 1 12830.21 12883.15 90.56 o -13 1 1 16795.55 17155.32 134.42 o -11 1 1 6708.09 6791.78 71.68 o -9 1 1 22362.38 23617.87 197.09 o -7 1 1 24012.12 25925.46 142.86 o 5 1 1 19619.24 20405.39 118.43 o 7 1 1 9686.65 10224.89 90.81 o 9 1 1 366.08 349.18 16.07 o 11 1 1 16226.43 16510.52 199.05 o 13 1 1 9704.81 9242.62 108.33 o 15 1 1 1208.05 1357.55 35.14 o 17 1 1 6844.39 7571.18 88.98 o 19 1 1 5350.73 5197.12 72.38 o 21 1 1 814.19 627.65 29.80 o 23 1 1 83.31 78.62 13.85 o 25 1 1 2877.22 3178.85 80.85 o 27 1 1 7536.83 7327.05 113.54 o 29 1 1 5990.91 5953.27 182.71 o 31 1 1 440.37 436.50 31.30 o 33 1 1 222.88 190.28 21.52 o 35 1 1 1476.99 1439.55 58.42 o 37 1 1 266.44 278.05 28.09 o 39 1 1 202.46 196.70 24.71 o 41 1 1 32.72 56.42 15.20 o 43 1 1 1140.97 1265.27 72.88 o 45 1 1 584.13 661.42 64.36 o 47 1 1 121.92 120.30 40.46 o 49 1 1 181.05 157.92 57.88 o 51 1 1 308.14 383.73 69.59 o 53 1 1 125.57 144.04 110.70 o -54 2 1 12.82 14.90 27.68 o -52 2 1 0.04 15.88 17.64 o -50 2 1 1.48 -24.53 24.53 o -48 2 1 0.04 -23.24 23.24 o -46 2 1 130.51 102.43 21.99 o -44 2 1 484.08 502.77 41.28 o -42 2 1 4.37 -2.22 13.55 o -40 2 1 236.16 251.35 27.59 o -38 2 1 2.14 -9.05 14.65 o -36 2 1 18.86 12.87 14.76 o -34 2 1 1081.92 1028.76 49.73 o -32 2 1 15.53 -2.07 12.93 o -30 2 1 1180.37 1130.34 72.83 o -28 2 1 2766.25 2751.92 81.85 o -26 2 1 1093.26 1110.12 50.29 o -24 2 1 151.73 167.43 21.74 o -22 2 1 98.63 106.47 16.14 o -20 2 1 530.13 740.97 36.62 o -18 2 1 1456.92 1486.84 48.99 o -16 2 1 97.28 124.29 19.96 o -14 2 1 160.65 111.59 11.64 o -12 2 1 162.41 139.61 13.14 o -10 2 1 25400.32 27931.26 197.38 o -8 2 1 4856.20 4869.41 75.16 o -6 2 1 14585.56 15576.70 106.25 o -4 2 1 41432.56 44078.36 205.20 o -2 2 1 8076.74 8475.21 193.83 o 0 2 1 0.59 7.39 5.73 o 2 2 1 110.33 150.93 19.26 o 4 2 1 964.78 1111.21 36.50 o 6 2 1 2873.32 2848.60 108.16 o 8 2 1 80.97 49.35 10.54 o 10 2 1 1180.24 1155.33 37.16 o 12 2 1 112.83 80.58 12.47 o 14 2 1 2225.22 2351.56 51.33 o 16 2 1 9749.38 10811.16 141.02 o 18 2 1 1617.00 1592.47 46.37 o 20 2 1 954.61 988.20 38.06 o 22 2 1 2087.61 2337.89 56.36 o 24 2 1 204.45 215.49 21.35 o 26 2 1 166.65 183.68 21.85 o 28 2 1 15.20 3.72 12.21 o 30 2 1 523.44 403.26 29.70 o 32 2 1 604.42 523.92 39.09 o 34 2 1 145.08 105.08 25.23 o 36 2 1 348.99 287.83 28.97 o 38 2 1 69.69 71.28 17.60 o 40 2 1 24.50 31.57 15.40 o 42 2 1 1.76 12.33 19.78 o 44 2 1 0.02 5.01 16.56 o 46 2 1 32.23 67.27 27.85 o 48 2 1 153.80 141.71 40.50 o 50 2 1 115.40 148.44 37.19 o 52 2 1 11.04 2.95 22.21 o -53 3 1 151.57 139.89 35.96 o -51 3 1 111.72 92.90 22.01 o -49 3 1 10.97 12.41 14.63 o -47 3 1 1680.97 1905.03 84.08 o -45 3 1 647.02 692.72 50.38 o -43 3 1 10.16 9.56 14.70 o -41 3 1 99.85 84.34 20.10 o -39 3 1 718.82 717.83 47.13 o -37 3 1 472.60 469.09 37.41 o -35 3 1 26.74 33.14 25.31 o -33 3 1 2480.58 2445.05 87.65 o -31 3 1 2320.15 2403.93 85.06 o -29 3 1 629.25 622.15 43.46 o -27 3 1 116.53 153.29 22.78 o -25 3 1 395.38 391.22 38.44 o -23 3 1 3393.75 3560.03 102.03 o -21 3 1 67.73 95.33 34.48 o -19 3 1 56.85 58.83 11.47 o -17 3 1 2069.92 2119.06 63.89 o -15 3 1 2820.50 3052.75 56.52 o -13 3 1 107.33 104.75 11.15 o -11 3 1 15290.48 15304.50 117.44 o -9 3 1 6750.44 7851.59 83.21 o -7 3 1 7343.32 7509.32 89.52 o -5 3 1 494.04 588.24 23.93 o -3 3 1 10283.33 10661.67 101.62 o -1 3 1 5883.57 6535.72 82.57 o 1 3 1 5323.50 5394.81 75.09 o 3 3 1 9325.44 9590.23 163.59 o 5 3 1 686.26 838.08 37.35 o 7 3 1 5280.80 5961.09 123.92 o 9 3 1 9890.01 9992.90 134.87 o 11 3 1 242.80 329.50 26.71 o 13 3 1 5018.41 5270.37 104.33 o 15 3 1 2185.32 2232.49 70.04 o 17 3 1 729.11 839.52 39.67 o 19 3 1 124.89 113.68 17.31 o 21 3 1 245.59 177.70 21.75 o 23 3 1 60.21 65.26 14.82 o 25 3 1 69.34 75.48 14.60 o 27 3 1 3299.23 3335.55 78.15 o 29 3 1 64.59 77.61 18.89 o 31 3 1 138.56 128.89 23.46 o 33 3 1 2.83 16.23 14.28 o 35 3 1 570.59 560.43 38.59 o 37 3 1 0.88 -16.32 20.17 o 39 3 1 73.52 69.49 18.26 o 41 3 1 209.44 189.61 30.55 o 43 3 1 495.03 543.50 50.43 o 45 3 1 76.39 86.75 25.58 o 47 3 1 156.07 175.03 37.80 o 49 3 1 31.69 41.40 40.04 o 51 3 1 308.47 360.64 56.71 o -52 4 1 25.05 -25.60 25.60 o -50 4 1 58.36 57.08 32.93 o -48 4 1 93.55 105.33 24.76 o -46 4 1 257.49 272.13 35.13 o -44 4 1 93.09 57.49 24.33 o -42 4 1 1.59 5.34 15.78 o -40 4 1 48.25 63.02 25.48 o -38 4 1 1290.36 1267.87 82.28 o -36 4 1 93.60 71.42 26.87 o -34 4 1 3.58 26.68 20.38 o -32 4 1 1150.50 1132.12 61.76 o -30 4 1 2840.01 2564.61 103.09 o -28 4 1 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