#------------------------------------------------------------------------------ #$Date: 2016-09-17 04:26:15 +0300 (Sat, 17 Sep 2016) $ #$Revision: 186604 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/79/2107959.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_2107959 _cell_angle_alpha 90.000 _cell_angle_beta 91.622 _cell_angle_gamma 90.000 _cell_length_a 39.8970 _cell_length_b 8.4210 _cell_length_c 9.3210 _exptl_crystal_F_000 1272.00 _reflns_d_resolution_high 0.7251 _cod_data_source_file lo5009N12sup3.hkl _cod_data_source_block N12 _shelx_title ' exp_3264 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 388.77 _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 8 0 0 486.77 404.23 33.25 o 9 0 0 161.31 159.86 22.02 o 10 0 0 459.98 446.48 36.36 o 11 0 0 168.71 187.74 26.56 o 12 0 0 124.49 100.96 21.47 o 13 0 0 263.12 248.98 32.42 o 14 0 0 919.87 1037.26 64.03 o 15 0 0 1085.93 1343.83 92.39 o 16 0 0 7474.56 8339.62 273.55 o 17 0 0 10929.70 12661.99 636.38 o 18 0 0 25523.16 30432.38 1362.26 o 19 0 0 31645.01 38041.13 1212.73 o 20 0 0 33096.69 42899.91 1217.68 o 21 0 0 26789.31 32460.51 1276.86 o 22 0 0 16766.98 20596.02 895.19 o 23 0 0 8962.69 10371.42 554.09 o 24 0 0 3607.42 4028.17 224.50 o 25 0 0 1081.02 1110.83 94.69 o 26 0 0 383.87 398.17 47.70 o 27 0 0 8.74 62.85 25.38 o 28 0 0 7.83 60.45 30.55 o 29 0 0 553.84 594.40 66.91 o 30 0 0 174.11 324.53 73.36 o 31 0 0 2959.78 3486.07 158.47 o 32 0 0 1690.06 2456.01 173.64 o 33 0 0 232.28 1789.96 282.41 o 34 0 0 7355.11 7744.32 343.85 o 35 0 0 33.79 516.29 99.35 o 36 0 0 77.44 191.69 60.87 o 37 0 0 429.01 504.71 86.35 o 38 0 0 245.32 296.89 71.52 o 39 0 0 201.71 286.21 70.22 o 40 0 0 218.34 315.75 77.80 o 41 0 0 448.82 495.46 89.90 o 42 0 0 642.68 760.97 107.89 o 43 0 0 694.36 897.84 115.32 o 44 0 0 605.92 710.57 125.65 o 45 0 0 279.10 405.78 124.68 o 46 0 0 28.87 175.62 100.70 o 47 0 0 14.52 173.96 90.37 o 48 0 0 219.60 290.49 86.09 o 49 0 0 351.34 470.82 99.37 o 50 0 0 441.25 482.44 105.86 o 51 0 0 410.25 496.66 121.91 o 52 0 0 587.60 716.66 136.01 o 53 0 0 538.27 627.96 134.00 o 54 0 0 407.77 545.91 164.43 o 6 1 0 795.12 736.37 28.52 o 7 1 0 903.01 1029.18 23.81 o 8 1 0 361.47 325.36 12.82 o 9 1 0 1439.19 1514.82 32.53 o 10 1 0 61.55 107.06 10.65 o 11 1 0 3169.64 3171.48 52.98 o 12 1 0 2220.52 2191.54 43.34 o 13 1 0 5884.29 5788.27 124.90 o 14 1 0 4175.27 4512.87 110.05 o 15 1 0 3548.33 3369.72 88.43 o 16 1 0 3334.22 3164.29 102.33 o 17 1 0 4819.41 4617.03 162.42 o 18 1 0 6818.72 7381.59 216.86 o 19 1 0 5700.83 5925.88 184.17 o 20 1 0 3928.89 3996.89 140.29 o 21 1 0 1744.82 1758.48 66.23 o 22 1 0 863.24 891.32 47.31 o 23 1 0 718.00 709.99 39.56 o 24 1 0 661.45 673.26 40.11 o 25 1 0 1192.91 1398.24 58.65 o 26 1 0 1094.86 1255.98 57.11 o 27 1 0 1522.92 1776.81 67.14 o 28 1 0 876.21 1116.75 54.38 o 29 1 0 948.94 1220.21 55.97 o 30 1 0 966.07 1218.27 64.45 o 31 1 0 836.94 1028.48 67.29 o 32 1 0 362.80 782.41 120.09 o 33 1 0 2931.10 3457.33 143.87 o 34 1 0 3082.57 3958.64 154.04 o 35 1 0 4771.33 5666.41 182.86 o 36 1 0 1166.63 1730.98 109.12 o 37 1 0 1251.61 1680.49 104.89 o 38 1 0 711.63 1045.04 85.28 o 39 1 0 1078.28 1426.26 98.42 o 40 1 0 1084.09 1387.46 98.87 o 41 1 0 1140.45 1505.48 112.15 o 42 1 0 921.40 1151.08 100.42 o 43 1 0 538.30 710.54 77.72 o 44 1 0 297.19 454.77 64.67 o 45 1 0 150.52 304.03 57.78 o 46 1 0 82.64 202.70 48.78 o 47 1 0 47.58 173.51 51.36 o 48 1 0 51.24 154.27 51.91 o 49 1 0 125.32 271.55 62.33 o 50 1 0 151.82 261.81 73.71 o 51 1 0 160.33 247.34 81.80 o 52 1 0 104.35 188.52 82.60 o 53 1 0 124.38 204.07 109.65 o 0 2 0 13540.89 14671.83 778.33 o 1 2 0 2927.04 2962.85 69.09 o 2 2 0 4002.15 4590.25 52.34 o 3 2 0 71431.84 71257.27 1148.66 o 4 2 0 4741.55 4989.49 94.81 o 5 2 0 19713.88 20469.86 157.42 o 6 2 0 15053.31 15855.96 143.08 o 7 2 0 14692.88 15311.83 99.74 o 8 2 0 10354.22 10533.29 115.86 o 9 2 0 7385.69 7521.05 85.62 o 10 2 0 8236.77 8114.84 90.68 o 11 2 0 6553.59 6387.72 70.84 o 12 2 0 9606.98 9761.16 106.64 o 13 2 0 6857.70 6573.39 95.03 o 14 2 0 6740.78 6949.43 104.66 o 15 2 0 1047.39 1078.18 44.87 o 16 2 0 40.04 82.49 19.42 o 17 2 0 1403.34 1561.87 42.24 o 18 2 0 2805.25 2959.49 82.60 o 19 2 0 4410.71 4644.62 112.94 o 20 2 0 3506.04 3725.38 94.22 o 21 2 0 2663.14 2783.56 85.27 o 22 2 0 1385.04 1406.39 63.19 o 23 2 0 638.75 572.79 50.21 o 24 2 0 112.87 47.28 29.25 o 25 2 0 9.91 3.93 20.75 o 26 2 0 236.17 183.07 34.08 o 27 2 0 159.82 119.30 31.92 o 28 2 0 1621.57 1564.79 66.60 o 29 2 0 321.28 413.11 28.82 o 30 2 0 514.69 681.65 74.26 o 31 2 0 5219.48 4886.86 253.40 o 32 2 0 966.84 950.07 66.87 o 33 2 0 359.86 348.47 40.18 o 34 2 0 207.96 269.64 42.11 o 35 2 0 300.66 313.91 44.34 o 36 2 0 13.41 139.78 44.32 o 37 2 0 247.55 427.92 64.56 o 38 2 0 147.34 315.72 61.26 o 39 2 0 429.29 589.14 90.40 o 40 2 0 571.40 894.51 109.69 o 41 2 0 528.03 831.09 111.81 o 42 2 0 506.58 797.56 88.29 o 43 2 0 458.15 763.02 86.81 o 44 2 0 516.67 743.34 79.91 o 45 2 0 370.34 555.39 75.40 o 46 2 0 286.86 414.39 68.73 o 47 2 0 174.78 350.04 65.31 o 48 2 0 52.18 139.25 50.76 o 49 2 0 7.27 129.15 56.26 o 50 2 0 61.60 156.88 61.01 o 51 2 0 108.45 168.81 93.16 o 52 2 0 63.83 49.69 113.18 o 1 3 0 913.45 927.10 29.80 o 2 3 0 2722.30 2843.44 48.08 o 3 3 0 4636.35 4696.66 72.53 o 4 3 0 4236.70 4411.03 60.21 o 5 3 0 4372.19 4485.63 58.04 o 6 3 0 2098.67 2119.93 42.34 o 7 3 0 1707.84 1616.17 33.14 o 8 3 0 316.01 313.82 15.79 o 9 3 0 289.08 277.61 14.80 o 10 3 0 38.52 45.26 8.05 o 11 3 0 65.63 90.51 10.07 o 12 3 0 414.04 395.06 19.65 o 13 3 0 800.06 801.43 25.65 o 14 3 0 2526.33 2568.05 50.58 o 15 3 0 3852.59 4102.36 74.72 o 16 3 0 4951.30 5291.35 101.69 o 17 3 0 4392.82 4736.37 89.04 o 18 3 0 3325.06 3448.79 66.40 o 19 3 0 1570.72 1592.01 45.99 o 20 3 0 633.69 557.05 27.78 o 21 3 0 28.73 23.40 14.46 o 22 3 0 23.09 20.76 19.52 o 23 3 0 327.86 362.06 24.19 o 24 3 0 371.90 325.30 42.51 o 25 3 0 614.27 525.11 33.63 o 26 3 0 311.15 221.90 34.41 o 27 3 0 144.52 77.19 21.59 o 28 3 0 345.72 232.11 51.95 o 29 3 0 1064.39 959.42 74.83 o 30 3 0 15.01 52.40 35.48 o 31 3 0 49.59 32.28 25.20 o 32 3 0 515.37 442.91 54.49 o 33 3 0 519.17 451.39 51.56 o 34 3 0 912.67 834.47 83.87 o 35 3 0 947.94 900.44 76.58 o 36 3 0 915.24 975.44 76.02 o 37 3 0 1110.01 1308.36 99.15 o 38 3 0 1258.04 1455.74 102.91 o 39 3 0 440.42 571.37 92.98 o 40 3 0 380.37 451.33 82.01 o 41 3 0 259.40 258.48 70.82 o 42 3 0 242.18 269.19 82.74 o 43 3 0 79.77 163.77 106.77 o 44 3 0 1.86 88.54 75.18 o 45 3 0 14.13 101.02 85.47 o 46 3 0 22.19 90.17 69.99 o 47 3 0 41.36 62.39 48.15 o 48 3 0 34.23 25.77 45.64 o 49 3 0 17.63 7.07 49.75 o 50 3 0 0.44 -16.63 66.06 o 51 3 0 21.15 -57.14 102.55 o 52 3 0 95.41 124.53 123.89 o 0 4 0 2142.52 2232.20 78.13 o 1 4 0 1431.84 1318.68 42.59 o 2 4 0 2749.36 2850.96 60.45 o 3 4 0 2323.83 2139.35 52.75 o 4 4 0 4557.89 4742.11 84.29 o 5 4 0 4618.81 4642.20 69.27 o 6 4 0 44.85 122.47 13.97 o 7 4 0 9503.99 10420.53 146.11 o 8 4 0 10922.96 12286.10 155.28 o 9 4 0 6612.07 7248.23 114.99 o 10 4 0 4653.88 4892.01 90.39 o 11 4 0 3794.09 3750.59 65.52 o 12 4 0 3388.56 3387.54 72.30 o 13 4 0 3527.81 3714.16 100.27 o 14 4 0 3119.98 3295.75 66.74 o 15 4 0 2404.27 2630.74 60.38 o 16 4 0 1496.68 1539.22 55.22 o 17 4 0 849.15 871.25 37.58 o 18 4 0 470.70 472.65 33.84 o 19 4 0 541.75 523.05 27.52 o 20 4 0 517.70 541.36 29.95 o 21 4 0 933.10 955.14 37.13 o 22 4 0 870.48 925.38 55.35 o 23 4 0 1429.44 1416.87 50.43 o 24 4 0 728.25 647.44 60.28 o 25 4 0 1288.66 1174.34 61.97 o 26 4 0 264.50 310.88 57.91 o 27 4 0 127.77 273.78 104.43 o 28 4 0 3484.23 3217.48 141.46 o 29 4 0 703.52 694.79 116.07 o 30 4 0 732.64 683.60 93.75 o 31 4 0 367.90 336.70 77.92 o 32 4 0 339.96 282.00 63.88 o 33 4 0 293.54 197.41 74.54 o 34 4 0 217.24 117.07 75.09 o 35 4 0 156.50 71.97 70.34 o 36 4 0 40.40 36.74 39.90 o 37 4 0 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1878.36 75.21 o 24 5 0 1958.85 2179.86 101.27 o 25 5 0 3404.14 4028.06 200.68 o 26 5 0 5582.74 6014.54 226.20 o 27 5 0 3056.33 3266.60 221.81 o 28 5 0 2509.13 2507.89 153.75 o 29 5 0 1334.13 1422.73 176.59 o 30 5 0 1098.02 1088.55 128.80 o 31 5 0 816.44 663.38 140.91 o 32 5 0 751.64 695.79 116.10 o 33 5 0 622.77 521.96 100.84 o 34 5 0 378.79 278.61 93.35 o 35 5 0 175.81 137.02 45.86 o 36 5 0 46.10 26.19 42.32 o 37 5 0 12.49 -36.33 44.34 o 38 5 0 4.42 -44.24 44.24 o 39 5 0 29.44 -34.67 49.54 o 40 5 0 89.60 -54.80 54.80 o 41 5 0 241.88 10.01 65.76 o 42 5 0 634.24 313.63 125.30 o 43 5 0 506.23 295.91 121.82 o 44 5 0 496.77 286.88 179.50 o 45 5 0 429.94 376.46 116.60 o 46 5 0 488.85 -127.86 168.37 o 47 5 0 494.72 -129.95 155.92 o 48 5 0 490.12 -12.14 123.28 o 0 6 0 413.80 388.41 36.58 o 1 6 0 306.36 316.62 26.32 o 2 6 0 133.36 140.06 19.76 o 3 6 0 44.92 27.17 13.85 o 4 6 0 82.02 53.72 14.33 o 5 6 0 197.17 134.14 19.56 o 6 6 0 878.07 893.47 38.88 o 7 6 0 1348.71 1503.95 62.10 o 8 6 0 2626.13 3159.32 88.85 o 9 6 0 6960.27 8233.98 144.06 o 10 6 0 1584.76 1854.89 65.22 o 11 6 0 626.91 718.85 51.14 o 12 6 0 1280.68 1448.29 50.96 o 13 6 0 1173.97 1391.33 52.48 o 14 6 0 1066.58 1279.51 53.55 o 15 6 0 443.11 574.49 40.14 o 16 6 0 136.39 174.65 27.70 o 17 6 0 14.84 28.37 17.39 o 18 6 0 0.28 6.70 19.15 o 19 6 0 5.75 0.79 19.39 o 20 6 0 25.90 41.55 21.05 o 21 6 0 2.39 23.70 21.82 o 22 6 0 51.46 91.88 26.60 o 23 6 0 608.08 580.78 48.67 o 24 6 0 61.35 91.59 31.19 o 25 6 0 401.09 309.94 42.97 o 26 6 0 0.30 -35.00 40.15 o 27 6 0 11.84 -41.56 41.56 o 28 6 0 127.74 64.66 49.19 o 29 6 0 153.32 49.96 50.09 o 30 6 0 114.52 66.37 92.37 o 31 6 0 61.10 -26.34 62.87 o 32 6 0 36.07 -73.56 73.56 o 33 6 0 26.56 -68.79 68.79 o 34 6 0 9.39 -58.98 58.98 o 35 6 0 2.54 -25.65 64.45 o 36 6 0 0.12 -59.28 59.28 o 37 6 0 18.64 -10.64 43.86 o 38 6 0 72.90 2.37 45.94 o 39 6 0 156.01 58.38 52.08 o 40 6 0 185.19 56.55 53.25 o 41 6 0 25.34 14.41 52.70 o 42 6 0 76.04 -94.15 94.15 o 43 6 0 286.36 63.97 95.19 o 1 7 0 10.11 -3.76 14.24 o 2 7 0 37.71 20.45 16.88 o 3 7 0 59.31 42.05 20.16 o 4 7 0 94.19 72.57 18.51 o 5 7 0 132.01 89.39 21.91 o 6 7 0 212.26 170.65 24.35 o 7 7 0 152.19 110.94 20.89 o 8 7 0 74.10 66.58 22.39 o 9 7 0 0.07 -13.48 21.35 o 10 7 0 62.61 72.27 20.19 o 11 7 0 242.48 318.11 34.01 o 12 7 0 352.16 430.23 44.58 o 13 7 0 383.15 455.02 45.70 o 14 7 0 332.96 405.28 41.46 o 15 7 0 162.06 210.77 35.46 o 16 7 0 162.84 221.81 32.52 o 17 7 0 141.46 189.28 33.18 o 18 7 0 208.41 239.30 35.14 o 19 7 0 197.58 281.50 43.49 o 20 7 0 273.96 324.83 48.56 o 21 7 0 287.59 285.80 39.73 o 22 7 0 30.33 51.66 27.02 o 23 7 0 55.94 42.48 31.00 o 24 7 0 4.93 -20.10 27.22 o 25 7 0 4.02 -27.58 27.58 o 26 7 0 3.81 11.65 29.72 o 27 7 0 5.81 -14.16 28.34 o 28 7 0 9.06 -25.08 34.31 o 29 7 0 6.88 -10.56 48.90 o 30 7 0 4.54 -51.60 81.55 o 31 7 0 11.18 -41.00 101.56 o 32 7 0 25.88 -68.78 128.59 o 33 7 0 35.97 -33.93 79.59 o 34 7 0 38.79 96.14 62.90 o 35 7 0 55.36 50.83 64.60 o 36 7 0 62.46 115.33 97.01 o 37 7 0 55.87 118.36 138.58 o 38 7 0 35.67 187.24 100.92 o 39 7 0 36.99 233.27 130.94 o 40 7 0 54.12 464.59 226.83 o 41 7 0 30.26 100.69 134.56 o 42 7 0 6.31 -78.62 132.09 o 43 7 0 0.02 -168.79 178.15 o 0 8 0 16.38 0.89 33.20 o 1 8 0 29.07 4.08 24.93 o 2 8 0 46.33 46.08 27.70 o 3 8 0 83.25 85.26 33.06 o 4 8 0 66.34 34.93 26.96 o 5 8 0 17.04 12.69 22.88 o 6 8 0 39.69 27.44 31.83 o 7 8 0 378.45 417.54 45.49 o 8 8 0 837.18 962.53 66.75 o 9 8 0 1668.97 2202.49 163.23 o 10 8 0 1581.71 2090.82 127.09 o 11 8 0 1805.45 2481.27 161.61 o 12 8 0 2014.79 2443.04 101.34 o 13 8 0 151.96 372.77 51.12 o 14 8 0 35.02 118.10 43.31 o 15 8 0 4.51 41.53 32.62 o 16 8 0 7.85 38.07 39.30 o 17 8 0 13.52 39.65 31.02 o 18 8 0 30.74 48.30 30.89 o 19 8 0 37.59 77.10 32.94 o 20 8 0 192.62 187.92 36.16 o 21 8 0 46.09 68.44 36.42 o 22 8 0 112.12 119.65 43.54 o 23 8 0 1.52 -6.32 36.33 o 24 8 0 0.39 -23.06 36.12 o 25 8 0 22.68 -28.46 39.63 o 26 8 0 80.34 61.24 43.98 o 27 8 0 110.78 75.64 45.53 o 28 8 0 178.41 113.28 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23.09 67.05 o 29 9 0 98.35 103.42 91.13 o 30 9 0 79.32 106.10 140.76 o 31 9 0 59.66 -61.84 216.32 o 32 9 0 45.35 -215.70 215.70 o 33 9 0 29.23 -138.76 144.99 o 0 10 0 228.10 127.95 69.21 o 1 10 0 232.10 203.37 90.64 o 2 10 0 270.77 273.31 77.58 o 3 10 0 259.72 319.49 86.28 o 4 10 0 225.42 157.14 53.70 o 5 10 0 148.79 148.02 62.82 o 6 10 0 47.25 142.30 82.36 o 7 10 0 0.68 61.64 44.43 o 8 10 0 29.88 137.77 67.06 o 9 10 0 95.56 150.24 56.88 o 10 10 0 134.53 159.91 46.47 o 11 10 0 77.46 131.63 43.91 o 12 10 0 25.06 106.50 44.96 o 13 10 0 21.17 74.88 47.22 o 14 10 0 87.84 174.45 53.95 o 15 10 0 121.19 214.71 58.97 o 16 10 0 374.60 390.99 79.78 o 17 10 0 99.63 112.65 73.17 o 18 10 0 29.64 88.54 69.97 o 19 10 0 101.74 169.09 82.10 o 20 10 0 42.02 101.48 69.94 o 21 10 0 64.65 211.04 97.90 o 22 10 0 76.66 120.70 76.32 o 23 10 0 57.46 15.39 66.10 o 24 10 0 37.42 18.68 80.95 o 25 10 0 10.67 63.13 100.70 o 26 10 0 0.44 108.67 157.81 o 1 11 0 10.79 -109.28 109.28 o 2 11 0 17.30 -116.84 204.03 o 3 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