#------------------------------------------------------------------------------ #$Date: 2016-09-17 04:26:15 +0300 (Sat, 17 Sep 2016) $ #$Revision: 186604 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/79/2107960.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_2107960 _cell_angle_alpha 90.000 _cell_angle_beta 91.809 _cell_angle_gamma 90.000 _cell_length_a 45.2200 _cell_length_b 8.3740 _cell_length_c 9.2790 _exptl_crystal_F_000 1400.00 _reflns_d_resolution_high 0.7255 _cod_data_source_file lo5009N14sup4.hkl _cod_data_source_block N14 _shelx_title ' exp_3263 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 350.20 _shelx_f_squared_multiplier 1.000 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 9 0 0 358.02 231.59 39.51 o 10 0 0 682.61 449.39 61.86 o 11 0 0 24.71 99.24 23.29 o 12 0 0 142.14 148.74 25.07 o 13 0 0 236.88 212.20 39.24 o 14 0 0 62.99 63.84 20.36 o 15 0 0 241.80 224.42 33.27 o 16 0 0 636.31 620.66 77.98 o 17 0 0 1169.91 1404.30 291.61 o 18 0 0 6159.42 5950.50 203.64 o 19 0 0 7243.45 9762.94 746.87 o 20 0 0 18736.97 21711.16 457.82 o 21 0 0 26836.16 31466.35 711.75 o 22 0 0 27201.65 34980.23 829.30 o 23 0 0 25061.49 31437.88 1076.11 o 24 0 0 18788.43 22630.23 1124.99 o 25 0 0 12041.25 14947.41 359.39 o 26 0 0 5841.77 8134.16 271.50 o 27 0 0 2694.60 2668.29 326.89 o 28 0 0 881.40 935.24 195.26 o 29 0 0 201.27 262.82 45.72 o 30 0 0 123.00 135.75 31.70 o 31 0 0 40.05 74.40 25.83 o 32 0 0 14.28 159.95 47.66 o 33 0 0 536.07 613.84 104.09 o 34 0 0 228.79 568.04 160.32 o 35 0 0 1909.85 2151.52 185.98 o 36 0 0 1228.37 1535.14 151.08 o 37 0 0 22.27 1323.56 317.41 o 38 0 0 7097.82 9475.78 445.29 o 39 0 0 505.23 1180.42 192.20 o 40 0 0 16.05 119.50 40.68 o 41 0 0 81.84 88.87 32.74 o 42 0 0 110.28 82.02 37.54 o 43 0 0 50.72 63.75 39.29 o 44 0 0 62.76 120.85 87.74 o 45 0 0 35.67 78.83 45.81 o 46 0 0 129.20 136.29 66.44 o 47 0 0 231.87 226.16 92.56 o 48 0 0 220.41 273.19 131.92 o 49 0 0 222.06 317.84 103.22 o 50 0 0 189.82 352.67 119.47 o 51 0 0 46.76 226.28 97.47 o 52 0 0 2.35 209.30 102.78 o 53 0 0 11.81 102.16 67.81 o 54 0 0 68.53 144.46 89.95 o 55 0 0 118.60 257.59 104.79 o 56 0 0 154.86 243.98 107.42 o 57 0 0 98.47 193.34 146.08 o 58 0 0 168.48 302.70 347.97 o 7 1 0 819.00 847.67 72.43 o 8 1 0 464.23 369.10 18.57 o 9 1 0 1180.25 917.54 29.14 o 10 1 0 49.92 64.24 16.13 o 11 1 0 1807.63 1274.31 93.57 o 12 1 0 430.24 431.05 58.13 o 13 1 0 3701.30 2908.49 72.51 o 14 1 0 3015.49 2442.09 152.86 o 15 1 0 5346.28 4525.07 212.86 o 16 1 0 3881.84 3555.45 179.84 o 17 1 0 3258.20 2674.92 168.70 o 18 1 0 3407.12 2749.38 103.53 o 19 1 0 4473.74 3445.33 221.19 o 20 1 0 6340.77 5311.55 190.52 o 21 1 0 5784.64 4841.88 236.61 o 22 1 0 4577.95 3568.16 224.39 o 23 1 0 2411.25 1887.48 105.33 o 24 1 0 1335.56 935.68 107.62 o 25 1 0 732.63 502.41 99.80 o 26 1 0 607.60 384.37 96.50 o 27 1 0 807.30 515.01 80.18 o 28 1 0 763.02 648.47 82.00 o 29 1 0 1142.57 997.16 65.74 o 30 1 0 784.94 787.42 73.52 o 31 1 0 1044.84 1025.61 82.42 o 32 1 0 599.18 647.27 71.58 o 33 1 0 687.23 653.34 79.61 o 34 1 0 583.28 640.02 93.75 o 35 1 0 524.37 559.55 53.76 o 36 1 0 286.49 394.68 85.80 o 37 1 0 1492.32 1670.97 99.93 o 38 1 0 1770.51 1839.66 107.18 o 39 1 0 2732.82 3028.08 150.33 o 40 1 0 1294.64 1439.63 136.54 o 41 1 0 816.67 897.64 90.74 o 42 1 0 538.94 529.55 75.22 o 43 1 0 495.09 654.44 147.10 o 44 1 0 527.98 675.49 101.69 o 45 1 0 574.55 727.95 123.15 o 46 1 0 576.47 712.25 109.71 o 47 1 0 418.67 656.56 95.85 o 48 1 0 298.70 441.43 81.29 o 49 1 0 149.80 237.99 63.60 o 50 1 0 93.50 180.07 56.29 o 51 1 0 45.98 181.73 75.69 o 52 1 0 20.00 135.55 50.04 o 53 1 0 10.20 131.32 53.22 o 54 1 0 12.80 114.75 48.20 o 55 1 0 37.55 107.92 41.49 o 56 1 0 46.21 133.25 55.20 o 57 1 0 42.27 159.12 93.48 o 58 1 0 28.93 2.12 248.13 o 59 1 0 25.21 299.07 424.39 o 0 2 0 9989.82 10281.59 278.68 o 1 2 0 5214.23 4556.98 170.92 o 2 2 0 265.60 227.44 20.72 o 3 2 0 92100.07 129460.10 3019.84 o 4 2 0 1290.95 1123.32 66.02 o 5 2 0 17538.27 17278.80 579.12 o 6 2 0 11197.00 9859.07 315.03 o 7 2 0 18681.86 16602.21 668.33 o 8 2 0 12102.79 10643.69 372.55 o 9 2 0 10377.38 9033.38 242.29 o 10 2 0 8026.66 6409.17 252.11 o 11 2 0 6421.39 5025.35 174.80 o 12 2 0 8288.65 6585.40 223.27 o 13 2 0 7219.27 5855.57 173.68 o 14 2 0 8511.43 7724.14 206.40 o 15 2 0 5995.96 5422.02 227.55 o 16 2 0 5890.09 4766.55 133.07 o 17 2 0 660.83 985.93 100.91 o 18 2 0 40.37 178.71 42.83 o 19 2 0 804.78 904.80 45.53 o 20 2 0 2208.57 2062.00 92.94 o 21 2 0 3388.61 3162.39 102.37 o 22 2 0 3471.02 2935.15 133.80 o 23 2 0 2678.40 2271.06 166.06 o 24 2 0 2210.32 1584.88 130.27 o 25 2 0 1052.36 868.25 73.68 o 26 2 0 502.93 327.59 42.46 o 27 2 0 168.96 162.45 25.27 o 28 2 0 3.37 49.72 21.14 o 29 2 0 21.93 36.86 27.59 o 30 2 0 226.82 184.73 21.30 o 31 2 0 222.19 167.33 38.12 o 32 2 0 619.80 664.93 53.62 o 33 2 0 571.72 568.52 68.19 o 34 2 0 525.44 736.11 161.26 o 35 2 0 3923.59 3285.13 190.31 o 36 2 0 615.66 722.55 84.77 o 37 2 0 250.63 209.71 59.07 o 38 2 0 170.76 150.92 53.92 o 39 2 0 81.27 117.62 56.34 o 40 2 0 155.56 233.34 47.08 o 41 2 0 230.32 374.87 65.31 o 42 2 0 12.73 128.68 41.54 o 43 2 0 103.96 193.49 43.75 o 44 2 0 206.46 260.18 64.15 o 45 2 0 248.21 329.45 68.62 o 46 2 0 248.04 378.65 74.12 o 47 2 0 268.26 324.10 60.75 o 48 2 0 202.70 315.07 78.89 o 49 2 0 226.74 302.35 74.61 o 50 2 0 241.57 337.76 91.01 o 51 2 0 179.98 254.32 65.15 o 52 2 0 119.72 203.18 60.74 o 53 2 0 80.33 120.72 46.69 o 54 2 0 40.54 182.05 66.90 o 55 2 0 0.08 68.94 66.68 o 56 2 0 11.95 67.52 66.37 o 57 2 0 24.18 153.52 156.40 o 58 2 0 21.69 528.46 435.91 o 1 3 0 728.85 607.01 22.89 o 2 3 0 2023.16 2005.29 58.64 o 3 3 0 4506.31 3721.50 81.68 o 4 3 0 3901.61 3715.02 120.97 o 5 3 0 4937.23 4564.85 150.31 o 6 3 0 2597.50 2383.56 109.90 o 7 3 0 2933.99 2311.64 84.56 o 8 3 0 820.03 596.20 31.83 o 9 3 0 990.50 762.36 34.88 o 10 3 0 58.03 40.52 12.52 o 11 3 0 76.07 42.97 10.74 o 12 3 0 114.20 113.80 15.88 o 13 3 0 134.38 128.12 14.26 o 14 3 0 571.01 415.90 29.79 o 15 3 0 1193.83 1061.29 51.73 o 16 3 0 2630.02 2303.26 103.24 o 17 3 0 3858.37 3547.10 173.32 o 18 3 0 4680.51 3908.17 180.22 o 19 3 0 4381.67 3946.23 215.33 o 20 3 0 3443.11 2808.37 234.48 o 21 3 0 2052.96 1742.23 118.92 o 22 3 0 1021.96 824.46 68.07 o 23 3 0 340.46 217.00 34.02 o 24 3 0 39.24 32.98 18.41 o 25 3 0 39.64 23.64 19.52 o 26 3 0 153.59 90.27 22.66 o 27 3 0 379.75 274.67 40.12 o 28 3 0 277.12 172.15 39.35 o 29 3 0 314.45 225.99 33.94 o 30 3 0 181.32 105.84 17.26 o 31 3 0 174.38 89.70 19.50 o 32 3 0 397.00 352.50 41.18 o 33 3 0 454.17 496.23 48.76 o 34 3 0 5.63 80.72 25.31 o 35 3 0 43.18 51.37 23.89 o 36 3 0 275.32 236.86 32.04 o 37 3 0 353.41 319.47 46.52 o 38 3 0 526.57 412.49 77.65 o 39 3 0 560.39 334.99 82.66 o 40 3 0 611.75 438.48 85.96 o 41 3 0 615.28 517.20 73.52 o 42 3 0 872.49 733.80 54.34 o 43 3 0 552.96 440.76 59.28 o 44 3 0 314.28 282.84 68.18 o 45 3 0 237.69 273.52 57.37 o 46 3 0 176.83 249.21 56.95 o 47 3 0 135.96 210.45 65.57 o 48 3 0 66.92 93.79 49.19 o 49 3 0 11.16 43.05 57.58 o 50 3 0 1.39 72.68 40.72 o 51 3 0 8.70 39.75 50.30 o 52 3 0 10.00 68.18 37.49 o 53 3 0 16.21 4.07 42.20 o 54 3 0 13.39 11.71 25.97 o 55 3 0 7.99 28.32 31.56 o 56 3 0 0.82 -24.04 67.14 o 57 3 0 2.55 -7.29 107.41 o 0 4 0 2261.66 2039.82 93.46 o 1 4 0 1389.60 1036.24 65.86 o 2 4 0 2672.47 2016.56 110.78 o 3 4 0 2316.05 2073.43 90.92 o 4 4 0 3406.87 3575.84 204.84 o 5 4 0 8130.97 7574.84 301.76 o 6 4 0 34.67 396.62 158.52 o 7 4 0 1997.84 2666.94 384.92 o 8 4 0 11589.38 11372.95 528.26 o 9 4 0 8672.26 9760.15 369.38 o 10 4 0 7217.85 7025.95 433.02 o 11 4 0 4696.58 4694.87 253.92 o 12 4 0 3910.74 3605.59 169.27 o 13 4 0 3828.98 3439.36 143.78 o 14 4 0 3016.08 3199.31 117.98 o 15 4 0 3608.18 3490.44 126.62 o 16 4 0 2885.90 2826.67 105.83 o 17 4 0 2164.49 2079.78 79.29 o 18 4 0 1386.05 1360.68 64.62 o 19 4 0 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4080.57 324.01 o 31 5 0 2143.43 2401.43 261.72 o 32 5 0 1709.48 1749.40 199.41 o 33 5 0 1068.94 1282.91 136.56 o 34 5 0 831.74 938.47 95.79 o 35 5 0 687.13 597.92 112.13 o 36 5 0 621.73 626.45 87.93 o 37 5 0 459.47 444.19 52.40 o 38 5 0 284.66 281.15 53.86 o 39 5 0 127.68 84.87 32.96 o 40 5 0 46.31 57.74 38.27 o 41 5 0 12.41 14.56 42.36 o 42 5 0 2.95 -4.76 35.07 o 43 5 0 2.32 -5.96 46.29 o 44 5 0 9.61 16.66 44.81 o 45 5 0 25.86 43.50 27.35 o 46 5 0 120.96 117.16 42.18 o 47 5 0 253.94 214.17 56.39 o 48 5 0 252.37 195.99 97.17 o 49 5 0 206.38 110.48 63.59 o 50 5 0 201.41 90.23 101.88 o 51 5 0 191.80 34.56 158.18 o 52 5 0 207.61 41.70 147.05 o 53 5 0 208.41 138.81 137.64 o 54 5 0 187.77 424.08 207.48 o 0 6 0 576.85 274.93 44.95 o 1 6 0 329.93 203.86 34.18 o 2 6 0 216.83 134.29 28.34 o 3 6 0 63.72 25.47 14.64 o 4 6 0 70.66 40.72 9.85 o 5 6 0 94.05 46.09 18.89 o 6 6 0 391.74 358.52 65.24 o 7 6 0 1040.53 1012.55 65.73 o 8 6 0 1058.00 2271.59 286.43 o 9 6 0 5207.85 6397.61 368.97 o 10 6 0 5599.22 6516.18 249.89 o 11 6 0 1732.11 2486.85 203.91 o 12 6 0 1151.29 1053.06 76.22 o 13 6 0 1165.81 1047.19 65.02 o 14 6 0 1177.58 1236.73 68.81 o 15 6 0 1099.29 1138.60 67.87 o 16 6 0 788.78 860.16 65.39 o 17 6 0 396.58 432.19 45.88 o 18 6 0 136.44 124.30 17.78 o 19 6 0 28.36 36.11 21.50 o 20 6 0 4.03 14.20 21.32 o 21 6 0 3.65 17.74 15.08 o 22 6 0 17.05 26.63 21.58 o 23 6 0 28.39 5.88 27.31 o 24 6 0 22.42 -1.81 18.82 o 25 6 0 12.28 0.34 17.43 o 26 6 0 66.46 143.09 40.65 o 27 6 0 314.54 424.77 51.95 o 28 6 0 153.48 351.32 47.34 o 29 6 0 217.92 254.23 50.45 o 30 6 0 30.80 107.99 30.60 o 31 6 0 47.91 80.14 25.32 o 32 6 0 132.42 125.01 40.83 o 33 6 0 89.85 60.52 29.99 o 34 6 0 68.21 60.32 34.92 o 35 6 0 31.14 37.57 31.86 o 36 6 0 17.59 41.12 28.35 o 37 6 0 13.44 49.65 29.29 o 38 6 0 1.03 53.89 38.78 o 39 6 0 0.06 52.57 41.39 o 40 6 0 0.70 35.53 45.03 o 41 6 0 10.78 65.07 36.52 o 42 6 0 40.42 83.56 38.69 o 43 6 0 58.06 88.62 47.56 o 44 6 0 113.58 46.16 50.89 o 45 6 0 71.99 41.07 57.65 o 46 6 0 24.60 40.14 55.34 o 47 6 0 73.55 116.10 55.15 o 48 6 0 102.08 69.15 73.36 o 49 6 0 68.48 3.45 51.47 o 50 6 0 36.42 -2.22 85.06 o 51 6 0 32.96 29.57 50.18 o 52 6 0 31.92 -111.86 157.56 o 1 7 0 10.95 -29.01 29.01 o 2 7 0 51.03 -1.61 31.98 o 3 7 0 78.08 47.46 40.26 o 4 7 0 106.42 42.68 28.81 o 5 7 0 148.71 77.06 35.66 o 6 7 0 189.18 134.94 32.90 o 7 7 0 173.34 100.33 35.04 o 8 7 0 157.23 107.34 28.99 o 9 7 0 78.37 67.31 23.05 o 10 7 0 2.15 44.34 20.00 o 11 7 0 49.95 63.55 19.02 o 12 7 0 164.41 166.35 32.85 o 13 7 0 278.66 278.49 40.21 o 14 7 0 355.77 423.18 47.11 o 15 7 0 336.79 367.25 41.81 o 16 7 0 303.93 349.09 43.11 o 17 7 0 218.22 264.68 37.74 o 18 7 0 194.04 189.12 29.08 o 19 7 0 215.67 179.85 27.29 o 20 7 0 206.23 222.46 35.64 o 21 7 0 220.46 254.01 39.89 o 22 7 0 266.56 263.13 41.15 o 23 7 0 225.32 222.11 40.86 o 24 7 0 139.89 144.52 39.51 o 25 7 0 15.79 75.28 39.29 o 26 7 0 22.06 18.92 38.06 o 27 7 0 22.36 12.98 23.44 o 28 7 0 1.03 4.98 20.01 o 29 7 0 0.81 5.91 25.74 o 30 7 0 3.56 -0.48 30.79 o 31 7 0 5.71 8.56 27.13 o 32 7 0 2.22 6.98 26.54 o 33 7 0 0.71 12.89 30.71 o 34 7 0 2.02 12.79 22.78 o 35 7 0 7.11 -19.58 35.14 o 36 7 0 13.21 18.35 39.06 o 37 7 0 19.46 15.86 44.69 o 38 7 0 18.97 0.53 30.47 o 39 7 0 22.62 12.71 34.31 o 40 7 0 35.62 25.98 40.62 o 41 7 0 42.24 55.00 49.53 o 42 7 0 33.97 43.30 52.80 o 43 7 0 23.79 10.32 60.44 o 44 7 0 18.65 -33.64 59.77 o 45 7 0 20.76 -53.25 53.25 o 46 7 0 16.38 -58.91 58.91 o 47 7 0 5.73 -57.33 57.33 o 48 7 0 1.13 -20.04 91.27 o 49 7 0 2.41 -93.11 96.15 o 0 8 0 24.81 -40.06 64.12 o 1 8 0 36.85 -32.47 45.43 o 2 8 0 62.79 -9.82 39.96 o 3 8 0 80.41 51.14 37.18 o 4 8 0 94.86 58.75 31.91 o 5 8 0 50.68 27.38 33.55 o 6 8 0 3.48 12.06 35.77 o 7 8 0 125.72 118.48 39.60 o 8 8 0 473.55 583.69 72.75 o 9 8 0 1028.46 1335.06 119.25 o 10 8 0 1658.01 1980.21 146.39 o 11 8 0 1558.78 2411.89 164.14 o 12 8 0 2540.75 3191.86 187.84 o 13 8 0 2348.16 2787.61 173.73 o 14 8 0 531.78 998.00 102.60 o 15 8 0 61.45 123.33 33.62 o 16 8 0 9.39 -24.23 33.87 o 17 8 0 2.95 -21.98 24.60 o 18 8 0 2.92 -14.74 20.90 o 19 8 0 11.96 8.72 23.62 o 20 8 0 27.94 37.05 25.50 o 21 8 0 21.92 43.67 31.87 o 22 8 0 2.84 25.30 29.37 o 23 8 0 70.68 94.24 34.54 o 24 8 0 78.39 102.38 42.10 o 25 8 0 71.26 130.28 44.02 o 26 8 0 59.21 57.21 52.97 o 27 8 0 0.97 4.49 40.43 o 28 8 0 7.95 15.71 43.78 o 29 8 0 54.27 33.46 40.67 o 30 8 0 77.31 63.83 27.52 o 31 8 0 115.82 110.52 33.68 o 32 8 0 163.46 142.90 52.11 o 33 8 0 219.28 179.65 59.66 o 34 8 0 246.94 228.06 62.86 o 35 8 0 205.14 200.03 57.31 o 36 8 0 183.93 114.52 46.12 o 37 8 0 158.43 146.43 76.05 o 38 8 0 110.91 86.86 52.04 o 39 8 0 69.61 87.12 72.50 o 40 8 0 35.67 -39.48 70.54 o 41 8 0 12.47 -43.45 76.34 o 42 8 0 3.64 23.37 216.05 o 43 8 0 2.77 156.19 346.30 o 1 9 0 3.23 52.20 27.90 o 2 9 0 3.23 17.12 35.02 o 3 9 0 2.62 21.00 42.12 o 4 9 0 0.89 28.95 49.31 o 5 9 0 0.14 -3.31 42.11 o 6 9 0 0.12 -4.83 51.02 o 7 9 0 1.33 -6.81 53.07 o 8 9 0 6.64 10.35 29.49 o 9 9 0 19.86 71.40 43.43 o 10 9 0 49.74 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