#------------------------------------------------------------------------------ #$Date: 2016-09-17 04:26:15 +0300 (Sat, 17 Sep 2016) $ #$Revision: 186604 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/79/2107961.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_2107961 _cell_angle_alpha 90.000 _cell_angle_beta 92.268 _cell_angle_gamma 90.000 _cell_length_a 110.7500 _cell_length_b 8.2292 _cell_length_c 9.1539 _exptl_crystal_F_000 3312.00 _reflns_d_resolution_high 0.7279 _cod_data_source_file lo5009N18sup5.hkl _cod_data_source_block N18 _shelx_title ' exp in P-1 New: C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 1105.64 _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 22 0 0 2520.77 1893.17 336.34 o 24 0 0 2934.41 2168.94 222.57 o 26 0 0 182.24 720.92 130.40 o 28 0 0 961.24 908.16 114.38 o 30 0 0 1057.27 1009.58 124.23 o 32 0 0 3.96 606.98 144.33 o 34 0 0 3084.69 2132.74 169.78 o 36 0 0 31.55 680.57 127.58 o 38 0 0 191.76 574.60 119.22 o 40 0 0 3938.15 3967.55 272.22 o 42 0 0 7398.65 8725.77 478.00 o 44 0 0 28464.70 25200.64 782.53 o 46 0 0 35948.80 41197.53 1059.33 o 48 0 0 81055.56 80976.47 2035.29 o 50 0 0 116103.33 141296.09 7629.41 o 52 0 0 136931.61 180724.41 10892.07 o 54 0 0 153090.45 196855.08 9543.74 o 56 0 0 137239.22 179905.84 9496.81 o 58 0 0 119788.48 151183.88 7058.83 o 60 0 0 77482.30 109060.42 5006.09 o 62 0 0 55523.04 71992.67 3541.43 o 64 0 0 29447.29 44193.30 1717.26 o 66 0 0 15368.43 21838.42 1184.45 o 68 0 0 7655.77 11018.77 624.69 o 70 0 0 2510.11 4850.99 378.55 o 72 0 0 1571.38 2484.03 284.14 o 74 0 0 371.79 1279.78 272.23 o 76 0 0 151.88 996.93 264.64 o 78 0 0 851.96 1345.83 291.39 o 80 0 0 667.72 4067.84 423.57 o 82 0 0 5760.29 7240.64 565.64 o 84 0 0 3562.64 10206.78 695.28 o 86 0 0 10269.65 12992.21 770.20 o 88 0 0 5185.40 18282.12 1273.05 o 90 0 0 4448.59 93872.10 10374.40 o 92 0 0 123450.16 174279.45 8665.26 o 94 0 0 29147.59 73605.73 7110.00 o 96 0 0 784.56 10164.41 965.03 o 98 0 0 24.71 1674.95 314.13 o 100 0 0 655.72 1407.92 277.85 o 102 0 0 302.37 860.05 198.73 o 104 0 0 268.50 356.52 129.39 o 106 0 0 48.58 327.39 198.35 o 108 0 0 159.86 315.25 197.60 o 110 0 0 393.28 874.93 241.13 o 112 0 0 1208.73 2591.19 412.92 o 114 0 0 3003.07 4941.98 601.09 o 116 0 0 4529.90 7088.65 918.62 o 118 0 0 5853.78 8782.89 1077.78 o 120 0 0 5023.35 8086.43 1026.34 o 122 0 0 3674.14 6055.92 704.73 o 124 0 0 1543.48 3095.51 637.08 o 126 0 0 420.13 1227.66 576.07 o 128 0 0 21.55 767.03 486.92 o 130 0 0 555.67 1591.28 599.05 o 132 0 0 1776.56 3456.46 837.33 o 134 0 0 3289.93 5452.27 1117.60 o 136 0 0 4641.33 6951.95 1607.17 o 138 0 0 4655.91 7240.77 1658.39 o 140 0 0 6507.17 7242.92 1612.65 o 142 0 0 8461.49 9737.03 1846.68 o 144 0 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6014.61 5983.61 295.66 o 77 1 0 5173.98 5120.28 296.12 o 79 1 0 3990.95 4375.56 267.88 o 81 1 0 3480.14 3916.74 246.60 o 83 1 0 3696.41 4327.54 263.08 o 85 1 0 4131.75 4157.70 251.85 o 87 1 0 4548.41 6558.35 387.17 o 89 1 0 12872.27 14090.46 571.43 o 91 1 0 18434.75 19486.06 689.26 o 93 1 0 21529.61 24284.65 808.69 o 95 1 0 22803.26 24144.69 716.49 o 97 1 0 13639.42 16221.82 602.47 o 99 1 0 9943.10 11066.90 522.16 o 101 1 0 7285.11 8313.22 424.12 o 103 1 0 7684.04 8262.56 415.43 o 105 1 0 8194.20 9613.66 493.29 o 107 1 0 10038.92 11391.51 544.39 o 109 1 0 11531.46 12709.05 578.00 o 111 1 0 11693.48 12918.81 639.52 o 113 1 0 10451.07 11481.15 640.51 o 115 1 0 8225.20 9029.79 634.68 o 117 1 0 5484.33 5922.92 553.82 o 119 1 0 3243.69 3521.33 409.84 o 121 1 0 1883.22 1741.10 289.34 o 123 1 0 1034.91 1171.80 259.88 o 125 1 0 635.33 826.10 238.64 o 127 1 0 423.83 583.84 206.05 o 129 1 0 318.80 169.78 212.86 o 131 1 0 490.52 618.28 273.01 o 133 1 0 864.63 588.59 316.67 o 135 1 0 1287.15 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2843.66 3568.63 222.31 o 48 2 0 9386.20 9353.48 368.49 o 50 2 0 15657.81 14721.14 362.62 o 52 2 0 18113.04 16424.34 388.33 o 54 2 0 17973.76 15775.08 387.02 o 56 2 0 14475.16 12816.68 355.68 o 58 2 0 12063.26 10753.48 305.25 o 60 2 0 7335.05 7205.97 257.82 o 62 2 0 4737.11 4444.51 233.44 o 64 2 0 2811.83 2416.31 164.77 o 66 2 0 1311.38 1055.59 100.88 o 68 2 0 360.75 346.79 61.14 o 70 2 0 37.48 73.51 45.40 o 72 2 0 137.48 446.63 79.55 o 74 2 0 1928.32 1127.84 87.16 o 76 2 0 1151.31 1212.30 303.96 o 78 2 0 4462.95 3251.89 262.42 o 80 2 0 2768.21 3040.63 303.42 o 82 2 0 297.42 17020.10 1407.07 o 84 2 0 58494.83 45618.45 1961.24 o 86 2 0 19138.31 22441.23 926.40 o 88 2 0 5341.78 6412.41 303.64 o 90 2 0 3285.87 3410.15 228.34 o 92 2 0 1089.42 1484.55 150.12 o 94 2 0 884.62 874.03 97.37 o 96 2 0 790.65 1870.08 187.00 o 98 2 0 1139.39 5761.83 369.05 o 100 2 0 7537.26 9030.98 462.94 o 102 2 0 1736.78 3938.64 319.64 o 104 2 0 661.93 1473.80 201.30 o 106 2 0 1703.78 2245.72 235.34 o 108 2 0 3002.53 3292.78 335.17 o 110 2 0 3389.78 3800.27 414.46 o 112 2 0 3534.52 4268.57 449.42 o 114 2 0 3671.20 4222.28 486.26 o 116 2 0 4079.21 4768.60 592.81 o 118 2 0 5058.03 5536.56 646.47 o 120 2 0 5520.60 6090.72 680.30 o 122 2 0 6194.58 5938.78 657.18 o 124 2 0 5656.83 5165.51 703.51 o 126 2 0 4403.77 3840.94 717.15 o 128 2 0 2682.67 2602.07 640.24 o 130 2 0 1661.96 1203.15 636.87 o 132 2 0 261.87 139.84 478.12 o 134 2 0 26.37 367.54 421.68 o 136 2 0 434.33 1333.43 412.22 o 138 2 0 904.59 2078.00 599.93 o 140 2 0 1028.34 2328.76 647.57 o 142 2 0 830.89 1951.81 588.64 o 144 2 0 456.82 1259.24 610.86 o 146 2 0 185.84 1758.58 1135.17 o 1 3 0 209.28 138.29 41.34 o 3 3 0 6851.97 6190.11 165.84 o 5 3 0 9746.39 6989.15 184.51 o 7 3 0 20863.91 18557.43 297.61 o 9 3 0 20540.71 14793.35 275.83 o 11 3 0 24529.82 21568.01 478.85 o 13 3 0 19446.26 16033.37 624.25 o 15 3 0 17030.21 15090.97 351.14 o 17 3 0 11359.33 9723.57 306.57 o 19 3 0 7349.31 6198.42 205.78 o 21 3 0 5272.83 4114.39 124.36 o 23 3 0 2437.19 1653.85 97.51 o 25 3 0 1343.17 1115.11 64.25 o 27 3 0 44.64 77.81 29.82 o 29 3 0 78.68 179.39 56.24 o 31 3 0 970.83 1081.57 72.44 o 33 3 0 1958.48 1957.96 193.65 o 35 3 0 5716.90 5020.31 163.09 o 37 3 0 9431.68 8660.95 401.14 o 39 3 0 20119.04 17670.21 449.89 o 41 3 0 26033.58 23624.97 721.44 o 43 3 0 32799.05 29982.65 936.83 o 45 3 0 32981.70 30346.68 1176.16 o 47 3 0 31449.14 28623.53 988.47 o 49 3 0 25384.91 23406.00 818.02 o 51 3 0 18095.90 16313.01 654.69 o 53 3 0 11706.50 10446.32 394.76 o 55 3 0 5763.70 5315.62 299.13 o 57 3 0 2897.50 2528.95 132.19 o 59 3 0 376.48 621.64 72.89 o 61 3 0 13.45 155.17 30.21 o 63 3 0 637.29 561.26 50.35 o 65 3 0 1058.09 1058.51 66.30 o 67 3 0 2444.39 1749.16 89.98 o 69 3 0 2156.98 1752.67 104.56 o 71 3 0 3009.19 1953.67 125.94 o 73 3 0 2729.96 1777.60 155.45 o 75 3 0 2863.74 1783.80 168.25 o 77 3 0 3409.78 2365.80 296.13 o 79 3 0 4038.67 2758.76 299.51 o 81 3 0 482.53 801.40 178.35 o 83 3 0 1.50 40.09 96.02 o 85 3 0 493.90 320.83 123.49 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1602.86 654.25 o 126 4 0 986.28 798.57 705.77 o 128 4 0 671.54 1065.50 607.13 o 130 4 0 365.75 803.28 728.87 o 132 4 0 184.20 806.89 1637.62 o 1 5 0 193.03 468.46 249.45 o 3 5 0 1927.17 2227.05 228.37 o 5 5 0 4938.11 5000.90 561.06 o 7 5 0 11313.78 11232.66 601.08 o 9 5 0 17397.96 16637.21 844.49 o 11 5 0 25060.43 24365.94 792.71 o 13 5 0 28704.88 27877.05 876.27 o 15 5 0 30379.73 26825.20 979.67 o 17 5 0 27165.29 24562.88 720.73 o 19 5 0 21578.92 20144.34 583.23 o 21 5 0 16114.87 14911.86 465.12 o 23 5 0 11489.58 10961.08 387.54 o 25 5 0 8754.81 7890.10 327.56 o 27 5 0 6100.64 5427.90 273.99 o 29 5 0 5107.66 4604.01 160.53 o 31 5 0 2992.39 2203.54 179.05 o 33 5 0 1481.15 1064.42 162.29 o 35 5 0 309.20 290.73 77.97 o 37 5 0 21.19 89.11 44.36 o 39 5 0 630.38 461.77 67.93 o 41 5 0 1512.90 1181.13 97.41 o 43 5 0 1799.10 1226.69 141.10 o 45 5 0 1449.00 1000.19 107.41 o 47 5 0 569.85 437.49 75.22 o 49 5 0 29.08 176.76 71.90 o 51 5 0 411.05 442.70 55.85 o 53 5 0 1499.84 1348.14 137.36 o 55 5 0 3855.44 4099.96 244.33 o 57 5 0 6039.92 6903.04 394.49 o 59 5 0 8861.09 10031.74 520.19 o 61 5 0 11640.49 12989.89 562.87 o 63 5 0 16001.85 17312.63 639.09 o 65 5 0 20080.40 21126.40 1016.34 o 67 5 0 26404.47 25997.21 997.15 o 69 5 0 35148.66 36684.07 1671.37 o 71 5 0 42752.41 40886.30 1239.29 o 73 5 0 36084.75 35384.31 1120.53 o 75 5 0 31613.47 29150.25 1019.30 o 77 5 0 24855.22 24336.45 779.90 o 79 5 0 20083.06 18713.38 791.46 o 81 5 0 16513.66 14965.58 713.94 o 83 5 0 13698.44 12680.54 668.93 o 85 5 0 12195.65 11035.37 621.08 o 87 5 0 10022.86 9115.67 638.08 o 89 5 0 8588.45 7285.99 566.00 o 91 5 0 6416.39 4636.87 424.65 o 93 5 0 4153.21 2939.45 387.27 o 95 5 0 1949.70 1507.33 258.45 o 97 5 0 805.57 389.32 126.73 o 99 5 0 117.28 -16.40 134.21 o 101 5 0 3.39 -92.70 152.62 o 103 5 0 7.39 23.04 149.35 o 105 5 0 4.27 -65.19 133.97 o 107 5 0 73.34 -62.50 213.33 o 109 5 0 451.43 260.05 256.88 o 111 5 0 1425.01 1131.46 291.66 o 113 5 0 3635.59 2741.05 507.81 o 115 5 0 5017.68 3936.89 537.57 o 117 5 0 4833.97 4412.90 620.87 o 119 5 0 4203.93 4004.49 706.74 o 121 5 0 3705.64 3880.36 719.67 o 123 5 0 4319.93 4080.30 1062.00 o 125 5 0 5419.03 4854.98 1164.82 o 127 5 0 6902.54 6087.50 1314.45 o 129 5 0 8078.95 7227.08 1445.42 o 131 5 0 8761.30 7358.89 1464.32 o 0 6 0 2506.71 2328.98 345.51 o 2 6 0 2357.72 1848.86 231.07 o 4 6 0 1279.88 876.55 210.00 o 6 6 0 477.61 675.68 96.95 o 8 6 0 414.98 209.56 97.41 o 10 6 0 259.29 221.38 91.70 o 12 6 0 691.17 718.64 125.31 o 14 6 0 2265.12 2582.27 171.06 o 16 6 0 5916.73 5095.35 359.04 o 18 6 0 10534.22 11233.50 443.71 o 20 6 0 15240.24 16205.25 570.86 o 22 6 0 24605.60 34693.28 1793.98 o 24 6 0 63870.62 64112.98 2163.89 o 26 6 0 30689.37 35783.54 854.35 o 28 6 0 7848.87 10276.89 600.47 o 30 6 0 10475.70 9365.60 290.03 o 32 6 0 11704.33 11079.17 428.89 o 34 6 0 13358.31 13152.62 495.47 o 36 6 0 12552.74 12235.67 479.51 o 38 6 0 10529.98 9849.28 417.85 o 40 6 0 6311.45 6226.47 325.34 o 42 6 0 3500.86 3546.49 228.87 o 44 6 0 1361.72 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