#------------------------------------------------------------------------------ #$Date: 2016-04-06 14:21:12 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181861 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/54/29/1542977.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_1542977 _cell_angle_alpha 90.000 _cell_angle_beta 90.290 _cell_angle_gamma 90.000 _cell_length_a 9.4106 _cell_length_b 14.9358 _cell_length_c 24.1747 _exptl_crystal_F_000 1688.00 _reflns_d_resolution_high 0.7703 _cod_data_source_file tk4009Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' NY-3-20-CH2Cl2-Ether' _shelx_refln_list_code 4 _shelx_f_calc_maximum 324.59 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -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 10491.04 10081.17 133.86 o 3 0 0 11096.67 12044.70 163.44 o 4 0 0 1008.10 817.12 36.50 o 5 0 0 63846.64 68929.36 324.83 o 6 0 0 6813.24 6969.46 264.62 o 7 0 0 15205.23 14409.39 518.87 o 8 0 0 10895.17 10909.14 525.85 o 9 0 0 1353.18 1292.34 117.01 o 10 0 0 14717.46 14152.58 858.40 o 11 0 0 1590.24 1734.18 152.40 o 12 0 0 5009.29 5649.34 429.06 o 2 1 0 1777.15 1762.27 40.42 o 3 1 0 5694.12 5265.79 102.40 o 4 1 0 18529.34 18233.05 225.00 o 5 1 0 1445.06 1512.05 64.07 o 6 1 0 3011.60 2516.51 72.37 o 7 1 0 68.94 68.69 14.11 o 8 1 0 554.20 526.36 41.04 o 9 1 0 7794.15 7847.10 283.51 o 10 1 0 76.56 35.11 28.78 o 11 1 0 2125.74 2298.93 127.98 o 12 1 0 982.82 736.60 211.41 o 1 2 0 1851.43 1298.01 37.56 o 2 2 0 35874.82 36775.00 933.46 o 3 2 0 3032.37 3357.19 67.42 o 4 2 0 175.69 331.61 24.09 o 5 2 0 6456.37 6745.54 268.31 o 6 2 0 2071.84 1891.07 52.35 o 7 2 0 1916.74 1728.77 66.74 o 8 2 0 1927.42 2022.13 41.60 o 9 2 0 15.90 50.34 44.44 o 10 2 0 2609.64 2847.42 168.32 o 11 2 0 30.12 39.22 45.31 o 12 2 0 934.93 981.65 220.46 o 2 3 0 12314.00 13518.68 133.52 o 3 3 0 9542.76 9761.12 98.14 o 4 3 0 28468.67 27005.87 324.72 o 5 3 0 948.86 962.91 48.17 o 6 3 0 30137.82 30369.68 431.64 o 7 3 0 13327.15 13200.24 256.37 o 8 3 0 8317.60 8751.69 244.54 o 9 3 0 13370.59 13231.05 497.69 o 10 3 0 15.40 24.29 30.73 o 11 3 0 8423.68 9360.30 441.70 o 12 3 0 2061.82 1922.75 139.60 o 0 4 0 11455.94 8013.24 304.32 o 1 4 0 12016.87 10371.37 171.13 o 2 4 0 27165.08 27508.86 358.60 o 3 4 0 17056.24 17281.78 199.40 o 4 4 0 2832.55 2878.20 50.77 o 5 4 0 21605.34 20654.96 685.92 o 6 4 0 4755.34 4249.06 121.05 o 7 4 0 13312.26 13178.88 349.60 o 8 4 0 6948.08 6766.40 258.42 o 9 4 0 605.53 719.36 162.98 o 10 4 0 5223.52 5395.69 363.57 o 11 4 0 247.25 220.99 94.86 o 1 5 0 736.68 786.33 28.02 o 2 5 0 982.45 783.71 17.87 o 3 5 0 6005.69 6061.44 102.04 o 4 5 0 376.40 539.32 40.26 o 5 5 0 221.47 270.60 23.36 o 6 5 0 478.22 619.04 56.45 o 7 5 0 40.80 52.83 16.71 o 8 5 0 39.45 83.02 33.97 o 9 5 0 2357.27 2485.40 134.90 o 10 5 0 65.38 73.38 74.41 o 11 5 0 8.40 108.87 44.99 o 0 6 0 42391.98 38872.00 802.03 o 1 6 0 466.09 428.29 16.98 o 2 6 0 9213.92 9203.61 174.75 o 3 6 0 22634.45 22278.68 409.69 o 4 6 0 15615.59 16282.55 483.17 o 5 6 0 28894.06 29598.21 587.34 o 6 6 0 2682.54 2718.19 72.42 o 7 6 0 12289.68 12018.96 360.65 o 8 6 0 5872.87 6554.64 109.72 o 9 6 0 1483.96 1686.72 186.70 o 10 6 0 9690.36 10455.32 404.94 o 11 6 0 313.42 191.73 120.46 o 1 7 0 45195.88 47051.81 1492.44 o 2 7 0 2290.63 2458.23 48.23 o 3 7 0 5556.78 5794.48 130.54 o 4 7 0 33093.42 32391.05 1146.85 o 5 7 0 9.78 27.24 26.38 o 6 7 0 18980.24 19851.64 345.79 o 7 7 0 5168.98 4977.44 134.18 o 8 7 0 5764.99 5679.44 186.48 o 9 7 0 6361.00 6685.60 253.00 o 10 7 0 3.81 19.24 24.88 o 11 7 0 3168.57 3256.32 182.73 o 0 8 0 458.52 624.52 48.08 o 1 8 0 378.48 315.93 35.03 o 2 8 0 1044.13 1134.96 53.69 o 3 8 0 1007.71 1124.93 43.57 o 4 8 0 0.18 28.17 12.04 o 5 8 0 1161.73 1242.73 35.05 o 6 8 0 611.02 710.32 33.38 o 7 8 0 62.37 65.15 24.55 o 8 8 0 356.01 406.97 66.85 o 9 8 0 4.18 37.75 28.00 o 10 8 0 103.69 90.90 70.13 o 11 8 0 4.93 31.10 46.08 o 1 9 0 17192.61 16469.03 368.88 o 2 9 0 18090.36 16815.59 466.82 o 3 9 0 13141.61 13312.36 447.96 o 4 9 0 13947.00 14241.71 266.88 o 5 9 0 1165.71 1083.58 99.57 o 6 9 0 7003.12 6948.38 191.77 o 7 9 0 2667.23 2709.32 85.39 o 8 9 0 2658.22 2594.86 134.38 o 9 9 0 6137.13 6588.84 263.20 o 10 9 0 45.61 24.45 42.76 o 0 10 0 32327.41 29945.82 1883.50 o 1 10 0 111.31 127.87 31.05 o 2 10 0 12439.02 13279.73 669.95 o 3 10 0 22615.91 21501.25 919.76 o 4 10 0 3048.03 3039.22 84.23 o 5 10 0 18459.12 19313.92 404.12 o 6 10 0 261.00 251.04 38.95 o 7 10 0 10014.76 10122.75 377.26 o 8 10 0 6071.41 6122.40 236.17 o 9 10 0 726.71 642.93 129.04 o 10 10 0 4612.29 4776.01 241.10 o 1 11 0 3202.76 3131.96 185.62 o 2 11 0 107.60 186.95 36.23 o 3 11 0 1195.88 1396.65 56.96 o 4 11 0 370.91 455.53 49.00 o 5 11 0 10.28 25.80 18.66 o 6 11 0 1488.76 1478.16 44.41 o 7 11 0 112.42 130.23 36.77 o 8 11 0 294.41 260.48 55.59 o 9 11 0 782.89 605.81 136.03 o 10 11 0 0.11 28.54 47.42 o 0 12 0 1427.66 1539.30 151.20 o 1 12 0 5988.76 5658.32 187.85 o 2 12 0 3187.33 3031.22 77.25 o 3 12 0 7110.12 7258.18 195.81 o 4 12 0 1131.80 1032.95 92.27 o 5 12 0 9486.91 9409.08 242.52 o 6 12 0 162.08 136.43 40.17 o 7 12 0 3468.76 3849.12 124.64 o 8 12 0 2246.37 2213.90 84.21 o 9 12 0 202.01 235.98 48.88 o 1 13 0 11891.84 12340.40 378.55 o 2 13 0 5417.00 5277.67 141.60 o 3 13 0 5926.03 5813.19 150.60 o 4 13 0 27151.63 29585.58 849.23 o 5 13 0 3.11 20.83 19.59 o 6 13 0 8484.81 8984.31 223.79 o 7 13 0 4263.29 4121.99 124.52 o 8 13 0 4533.55 5262.10 218.56 o 9 13 0 5634.93 5984.29 281.65 o 0 14 0 919.71 999.01 99.82 o 1 14 0 2349.20 2084.35 76.22 o 2 14 0 1960.51 1748.52 49.21 o 3 14 0 754.40 787.79 103.85 o 4 14 0 396.97 437.97 62.76 o 5 14 0 908.10 742.06 130.78 o 6 14 0 431.19 292.41 53.45 o 7 14 0 1295.11 1253.84 161.45 o 8 14 0 1062.61 784.82 212.01 o 1 15 0 2067.24 1761.35 118.47 o 2 15 0 1970.14 2056.50 72.15 o 3 15 0 187.71 197.30 36.63 o 4 15 0 967.05 1082.04 110.65 o 5 15 0 280.17 243.76 51.30 o 6 15 0 1743.81 2038.37 194.62 o 7 15 0 59.75 65.05 39.94 o 0 16 0 10120.66 10048.41 410.18 o 1 16 0 304.18 307.66 69.64 o 2 16 0 7390.57 7912.96 247.33 o 3 16 0 10499.91 10793.45 331.55 o 4 16 0 794.48 697.11 57.15 o 5 16 0 3945.93 4313.12 166.31 o 6 16 0 859.96 560.83 127.49 o 1 17 0 5430.44 5426.78 189.94 o 2 17 0 1656.00 1529.50 121.92 o 3 17 0 1138.57 993.89 91.71 o 4 17 0 2360.68 2244.56 112.20 o 5 17 0 26.87 28.71 37.36 o 0 18 0 521.00 388.26 105.70 o 1 18 0 536.81 468.06 91.30 o 2 18 0 290.57 225.26 67.25 o 3 18 0 65.40 70.12 33.45 o 4 18 0 87.38 41.84 26.23 o 1 19 0 4531.61 4571.73 270.54 o 2 19 0 1600.49 1600.14 108.14 o -12 1 1 4120.82 3788.91 234.81 o -11 1 1 4922.50 5089.21 279.28 o -10 1 1 1298.13 1236.46 122.99 o -9 1 1 7043.55 6803.21 294.71 o -8 1 1 3157.42 2793.36 114.20 o -7 1 1 12303.19 12308.59 237.85 o -6 1 1 10177.81 9630.56 183.62 o -5 1 1 8691.24 8881.70 165.12 o -4 1 1 27452.85 27456.70 236.67 o -3 1 1 2617.69 2880.00 54.24 o 2 1 1 198.69 281.56 17.26 o 3 1 1 28216.61 29015.87 287.77 o 4 1 1 30742.48 31927.43 301.35 o 5 1 1 2273.69 1954.38 53.75 o 6 1 1 21964.56 22110.61 231.27 o 7 1 1 975.08 1018.64 23.06 o 8 1 1 9477.01 9208.20 328.15 o 9 1 1 7075.81 7278.31 276.49 o 10 1 1 1589.68 1642.57 91.27 o 11 1 1 6602.82 6970.75 304.82 o 12 1 1 723.82 825.98 127.03 o -12 2 1 1631.69 1840.16 129.31 o -11 2 1 3499.66 3233.16 193.67 o -10 2 1 10515.01 10471.78 430.87 o -9 2 1 24.05 76.91 49.81 o -8 2 1 12972.80 12170.40 363.10 o -7 2 1 8690.13 8972.35 162.32 o -6 2 1 6589.29 6698.66 149.60 o -5 2 1 26221.85 26130.58 549.08 o -4 2 1 1089.65 837.97 27.86 o -3 2 1 56226.16 57651.76 789.35 o -2 2 1 17730.33 18427.51 312.31 o -1 2 1 41504.43 45352.64 823.29 o 1 2 1 1253.59 1707.05 42.25 o 3 2 1 23188.04 24020.83 463.03 o 4 2 1 6981.32 6807.12 132.31 o 5 2 1 39684.11 38282.45 701.52 o 6 2 1 200.61 228.87 22.83 o 7 2 1 23765.70 22876.64 420.95 o 8 2 1 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1 6777.00 7251.22 195.04 o -7 4 1 4978.55 4445.33 166.08 o -6 4 1 7384.24 6959.34 181.92 o -5 4 1 14185.04 13907.91 304.91 o -4 4 1 4618.06 4937.81 142.38 o -3 4 1 35517.80 35095.31 329.83 o -2 4 1 2736.85 2566.94 55.97 o -1 4 1 170.48 225.28 11.72 o 0 4 1 7968.18 7762.54 113.50 o 1 4 1 1974.62 1814.48 55.03 o 2 4 1 19385.25 17995.98 194.66 o 3 4 1 2941.69 2791.90 35.88 o 4 4 1 838.25 635.84 17.71 o 5 4 1 28602.37 29738.12 776.90 o 6 4 1 1279.48 1303.94 51.75 o 7 4 1 8590.19 8496.01 213.58 o 8 4 1 5381.47 5456.16 142.28 o 9 4 1 839.85 785.29 179.08 o 10 4 1 5251.52 5240.24 359.39 o 11 4 1 51.58 57.49 39.01 o -11 5 1 5056.52 5315.84 259.32 o -10 5 1 348.24 254.11 107.91 o -9 5 1 16192.51 17197.52 652.03 o -8 5 1 2288.59 2397.18 117.17 o -7 5 1 10616.04 11503.13 321.28 o -6 5 1 25311.86 23446.80 356.58 o -5 5 1 59.12 45.93 20.13 o -3 5 1 1984.33 2009.88 51.51 o -2 5 1 25150.70 26468.10 310.65 o -1 5 1 75146.45 72659.27 2239.62 o 0 5 1 1744.21 2570.15 86.97 o 1 5 1 39209.77 42468.45 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18388.95 18117.22 523.34 o -2 8 1 13512.61 13610.73 414.50 o -1 8 1 7798.62 7446.63 342.02 o 0 8 1 62583.49 63535.09 1571.86 o 1 8 1 733.84 698.78 41.69 o 2 8 1 40104.78 41109.92 841.67 o 3 8 1 12273.76 11360.37 198.76 o 4 8 1 19589.70 20118.55 674.09 o 5 8 1 14843.01 14741.78 313.85 o 6 8 1 819.91 776.33 27.93 o 7 8 1 19177.35 18863.01 459.61 o 8 8 1 4115.67 4312.22 212.98 o 9 8 1 3007.29 3154.43 117.33 o 10 8 1 8076.25 7898.91 351.03 o 11 8 1 44.12 48.43 42.98 o -10 9 1 690.55 535.50 140.72 o -9 9 1 2819.78 2752.31 103.56 o -8 9 1 693.77 895.72 60.05 o -7 9 1 3906.03 3913.73 111.75 o -6 9 1 5149.90 5152.26 150.44 o -5 9 1 1106.92 1271.10 67.01 o -4 9 1 4690.73 4113.33 129.86 o -3 9 1 5080.92 5023.16 146.84 o -2 9 1 18080.64 18582.57 469.45 o -1 9 1 1383.11 1316.75 69.70 o 0 9 1 605.84 728.09 53.40 o 1 9 1 11787.16 12392.63 333.40 o 2 9 1 127.80 194.75 50.62 o 3 9 1 2888.81 2611.45 84.84 o 4 9 1 10734.65 11352.06 236.95 o 5 9 1 891.02 927.65 66.34 o 6 9 1 5821.49 5800.53 159.32 o 7 9 1 351.74 337.05 40.02 o 8 9 1 3444.06 3388.30 147.16 o 9 9 1 2313.28 2474.17 81.36 o 10 9 1 463.32 400.16 122.36 o -10 10 1 784.46 533.01 198.14 o -9 10 1 64.97 55.77 32.16 o -8 10 1 1189.82 1216.71 71.60 o -7 10 1 654.16 606.40 96.51 o -6 10 1 42.90 31.22 17.78 o -5 10 1 60.78 123.29 32.10 o -4 10 1 436.41 492.93 66.88 o -3 10 1 4150.57 4216.07 116.88 o -2 10 1 619.06 614.81 57.67 o -1 10 1 20.22 14.51 17.11 o 0 10 1 4217.08 4314.64 121.29 o 1 10 1 744.53 707.70 49.05 o 2 10 1 3751.49 3734.86 113.51 o 3 10 1 612.69 639.13 67.83 o 4 10 1 19.07 44.04 19.83 o 5 10 1 2956.02 2750.22 110.66 o 6 10 1 87.48 65.78 19.61 o 7 10 1 984.06 1129.38 85.21 o 8 10 1 219.74 208.34 72.13 o 9 10 1 37.07 36.83 29.39 o 10 10 1 821.44 811.05 181.53 o -10 11 1 52.56 47.39 58.78 o -9 11 1 7754.67 8375.51 289.85 o -8 11 1 1027.84 935.03 70.82 o -7 11 1 8143.29 8166.72 317.71 o -6 11 1 9303.09 9143.93 250.14 o -5 11 1 1265.29 1190.45 49.54 o -4 11 1 26757.14 29628.18 727.26 o -3 11 1 690.75 672.16 79.00 o -2 11 1 10215.01 8757.49 344.06 o -1 11 1 14464.62 15066.55 370.20 o 0 11 1 3356.03 3508.83 103.75 o 1 11 1 17903.70 17375.79 704.24 o 2 11 1 4206.15 4467.71 120.43 o 3 11 1 13898.90 14228.13 409.52 o 4 11 1 11391.94 11064.33 273.33 o 5 11 1 1520.81 1356.00 61.51 o 6 11 1 18171.10 19039.82 508.01 o 7 11 1 931.04 973.82 168.63 o 8 11 1 5707.77 6277.01 256.78 o 9 11 1 6701.23 6851.93 240.81 o 10 11 1 887.27 759.13 252.40 o -9 12 1 36.17 24.25 28.27 o -8 12 1 4749.15 4828.47 241.60 o -7 12 1 3595.85 3738.14 142.42 o -6 12 1 2304.49 2419.28 76.07 o -5 12 1 11044.74 11493.30 340.12 o -4 12 1 36.81 28.35 20.40 o -3 12 1 13800.23 13588.16 162.90 o -2 12 1 2207.93 2279.21 112.77 o -1 12 1 2394.69 2413.54 77.81 o 0 12 1 16165.72 16813.67 325.88 o 1 12 1 84.30 77.87 24.15 o 2 12 1 8908.17 9370.38 240.84 o 3 12 1 2028.32 1913.80 80.44 o 4 12 1 7031.52 7243.30 179.39 o 5 12 1 10057.32 10753.46 406.14 o 6 12 1 86.45 74.62 25.89 o 7 12 1 6230.67 6415.07 253.85 o 8 12 1 1999.00 1876.82 104.70 o 9 12 1 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