#------------------------------------------------------------------------------ #$Date: 2016-04-06 17:02:59 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181902 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/02/2240273.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2240273 _cell_angle_alpha 90.000 _cell_angle_beta 91.657 _cell_angle_gamma 90.000 _cell_length_a 20.7745 _cell_length_b 16.0107 _cell_length_c 13.3084 _exptl_crystal_F_000 2368.00 _reflns_d_resolution_high 0.7781 _cod_data_source_file wm5100Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' test1 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 599.33 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_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 2 0 0 15594.65 19236.08 361.76 o 4 0 0 115769.79 105383.54 1241.87 o 6 0 0 31488.49 28598.49 482.46 o 8 0 0 19507.26 20457.80 471.73 o 10 0 0 43337.85 40887.11 712.98 o 12 0 0 10097.05 9305.98 339.28 o 14 0 0 89.17 5.64 129.04 o 16 0 0 11114.95 10466.50 428.77 o 18 0 0 4319.18 4607.25 328.27 o 20 0 0 14860.36 11777.76 817.03 o 22 0 0 519.47 890.22 376.82 o 24 0 0 1389.68 1504.13 499.04 o 26 0 0 476.78 -176.85 331.64 o 1 1 0 6177.67 8497.51 138.46 o 3 1 0 30312.48 34251.59 323.58 o 5 1 0 788.52 243.94 61.36 o 7 1 0 2753.35 3641.07 273.51 o 9 1 0 1257.15 1522.98 117.81 o 11 1 0 314.41 359.27 85.64 o 13 1 0 12757.78 12230.37 287.91 o 15 1 0 250.55 547.57 103.01 o 17 1 0 2327.97 2243.38 218.07 o 19 1 0 2032.48 1746.22 214.13 o 21 1 0 1520.76 2023.23 372.62 o 23 1 0 90.76 143.26 249.32 o 25 1 0 266.75 654.98 294.55 o 0 2 0 1709.17 875.16 88.95 o 2 2 0 18314.39 21775.19 230.36 o 4 2 0 610.60 300.45 50.21 o 6 2 0 533.99 325.35 79.64 o 8 2 0 51101.95 51965.29 498.20 o 10 2 0 14441.75 13261.74 231.38 o 12 2 0 29653.53 30797.19 396.49 o 14 2 0 669.86 596.45 99.85 o 16 2 0 246.98 171.07 93.96 o 18 2 0 34.73 -6.53 135.08 o 20 2 0 308.55 45.99 228.06 o 22 2 0 534.97 613.05 270.66 o 24 2 0 3764.41 4035.46 604.80 o 26 2 0 26.39 83.97 263.19 o 1 3 0 7579.18 5635.64 183.77 o 3 3 0 110961.49 114779.00 862.67 o 5 3 0 152995.98 140165.28 1059.61 o 7 3 0 11.36 -60.72 60.72 o 9 3 0 1294.46 917.61 89.48 o 11 3 0 21680.86 20621.66 362.45 o 13 3 0 4123.88 4288.94 167.05 o 15 3 0 19755.67 19509.29 363.01 o 17 3 0 1005.04 1099.64 155.22 o 19 3 0 5002.75 5380.23 434.19 o 21 3 0 4808.62 3910.70 416.61 o 23 3 0 1888.40 1664.88 340.27 o 25 3 0 549.05 1103.01 336.41 o 0 4 0 4.33 89.30 146.74 o 2 4 0 4799.04 6009.03 151.25 o 4 4 0 0.68 154.91 72.87 o 6 4 0 2438.17 2375.25 108.65 o 8 4 0 1001.84 1018.99 94.70 o 10 4 0 1341.57 1498.38 167.35 o 12 4 0 1731.14 1796.41 127.23 o 14 4 0 470.62 287.39 111.95 o 16 4 0 6.15 48.37 121.74 o 18 4 0 36.48 -43.80 137.67 o 20 4 0 1227.69 1070.49 297.02 o 22 4 0 486.15 550.61 280.37 o 24 4 0 8.81 -187.34 219.87 o 26 4 0 30.79 316.79 291.48 o 1 5 0 1571.76 2310.36 190.83 o 3 5 0 21.81 -25.56 76.78 o 5 5 0 3732.37 3364.61 126.51 o 7 5 0 8188.90 7344.38 181.50 o 9 5 0 2569.75 2937.34 171.37 o 11 5 0 13301.89 12787.91 263.40 o 13 5 0 26803.26 27716.01 416.63 o 15 5 0 3060.10 3466.04 180.81 o 17 5 0 10431.75 9981.92 338.62 o 19 5 0 961.79 734.10 197.98 o 21 5 0 2495.18 2585.42 542.47 o 23 5 0 8689.50 8055.20 593.45 o 25 5 0 862.91 1007.31 337.69 o 0 6 0 12077.79 10157.71 495.19 o 2 6 0 921.78 1416.97 188.10 o 4 6 0 7914.29 6824.81 194.66 o 6 6 0 6677.79 6736.24 226.06 o 8 6 0 513.00 354.92 100.77 o 10 6 0 28859.82 30063.46 418.79 o 12 6 0 2403.63 2960.58 163.95 o 14 6 0 10707.48 11247.88 283.40 o 16 6 0 1213.69 1468.13 182.43 o 18 6 0 259.83 134.82 158.26 o 20 6 0 2254.07 2209.97 356.94 o 22 6 0 161.11 406.78 274.82 o 24 6 0 92.11 501.16 294.75 o 1 7 0 2400.49 2160.06 222.39 o 3 7 0 647.82 919.66 130.29 o 5 7 0 7060.85 6607.41 212.34 o 7 7 0 9993.65 11145.99 244.47 o 9 7 0 791.12 1127.93 124.86 o 11 7 0 460.87 611.40 121.67 o 13 7 0 20597.83 20693.88 379.67 o 15 7 0 2990.75 2887.27 188.60 o 17 7 0 4213.83 4216.60 322.65 o 19 7 0 746.99 893.82 210.23 o 21 7 0 20.80 -191.32 208.07 o 23 7 0 1301.16 1463.10 376.30 o 25 7 0 66.84 314.22 306.03 o 0 8 0 59.64 -198.22 198.22 o 2 8 0 14548.85 14005.47 475.74 o 4 8 0 5845.83 6252.02 373.63 o 6 8 0 9781.75 9471.61 455.39 o 8 8 0 1715.81 1407.05 134.71 o 10 8 0 45.37 -77.91 143.18 o 12 8 0 8608.79 8352.99 288.44 o 14 8 0 150.18 324.79 126.89 o 16 8 0 538.23 540.38 165.39 o 18 8 0 12043.28 11874.86 461.82 o 20 8 0 1876.87 1201.60 307.61 o 22 8 0 3697.45 4959.30 496.14 o 24 8 0 468.70 578.33 315.37 o 1 9 0 2800.45 3424.90 296.51 o 3 9 0 1295.23 1206.89 163.85 o 5 9 0 7764.07 8471.90 316.25 o 7 9 0 994.07 1607.00 204.18 o 9 9 0 117.75 -150.27 150.27 o 11 9 0 45.21 -35.85 149.66 o 13 9 0 2213.38 2303.10 183.68 o 15 9 0 2133.73 1854.44 177.39 o 17 9 0 19.25 -139.38 139.38 o 19 9 0 7.48 137.71 180.24 o 21 9 0 19.07 58.49 259.88 o 23 9 0 1445.29 1707.75 371.33 o 0 10 0 10.50 340.05 323.94 o 2 10 0 12637.55 11443.95 503.01 o 4 10 0 1757.06 2123.43 214.20 o 6 10 0 7490.68 7004.82 324.80 o 8 10 0 441.07 432.99 183.13 o 10 10 0 2602.97 2916.11 237.73 o 12 10 0 686.93 865.94 168.05 o 14 10 0 1177.76 1355.41 167.55 o 16 10 0 2325.75 2118.93 233.56 o 18 10 0 2885.42 3024.59 436.44 o 20 10 0 525.29 315.18 273.46 o 22 10 0 249.47 481.56 304.87 o 1 11 0 1025.82 1023.22 276.73 o 3 11 0 21840.12 20903.21 513.32 o 5 11 0 115.19 -66.12 247.65 o 7 11 0 8081.37 8345.45 362.85 o 9 11 0 343.01 290.30 315.82 o 11 11 0 2509.67 2722.84 273.30 o 13 11 0 1869.63 1962.00 242.22 o 15 11 0 3.76 118.47 163.99 o 17 11 0 2174.72 3192.55 404.94 o 19 11 0 5.71 255.62 263.57 o 21 11 0 596.87 874.86 332.31 o 0 12 0 19682.28 19043.47 1004.39 o 2 12 0 2463.51 2449.32 242.93 o 4 12 0 1349.84 1206.54 266.76 o 6 12 0 4795.51 4764.19 313.32 o 8 12 0 6018.24 5823.37 343.87 o 10 12 0 7184.56 7159.01 378.39 o 12 12 0 301.26 212.26 206.83 o 14 12 0 3.48 294.56 217.15 o 16 12 0 0.50 48.77 189.30 o 18 12 0 20.66 431.57 214.36 o 20 12 0 213.21 -40.97 363.16 o 1 13 0 4056.72 3602.74 416.88 o 3 13 0 6549.58 6595.58 351.72 o 5 13 0 4078.68 3919.53 305.35 o 7 13 0 204.91 -42.48 192.04 o 9 13 0 4881.93 5732.41 551.29 o 11 13 0 54.36 -16.68 346.14 o 13 13 0 4100.16 3746.39 419.31 o 15 13 0 1693.13 2050.78 568.91 o 17 13 0 126.72 299.47 264.23 o 19 13 0 2698.83 3004.41 581.69 o 2 14 0 158.79 257.13 297.84 o 4 14 0 241.24 154.17 701.11 o 6 14 0 847.54 1185.71 323.90 o 8 14 0 755.42 532.71 512.88 o 10 14 0 836.81 595.18 275.82 o 12 14 0 2577.32 2599.16 389.92 o 14 14 0 221.99 138.65 261.85 o 16 14 0 1064.95 1011.50 338.94 o 18 14 0 154.45 259.15 403.09 o 1 15 0 2843.11 2230.72 713.37 o 3 15 0 7329.47 7298.98 566.68 o 5 15 0 16461.36 15424.56 731.01 o 7 15 0 339.59 498.13 313.12 o 9 15 0 2.31 242.59 297.56 o 11 15 0 3525.89 5015.56 619.16 o 13 15 0 1763.21 1661.37 471.73 o 15 15 0 464.52 262.37 374.54 o 17 15 0 410.00 834.89 472.78 o 0 16 0 5571.26 5312.27 756.79 o 2 16 0 16.87 296.97 300.66 o 4 16 0 66.80 -266.05 266.05 o 6 16 0 718.14 841.00 350.03 o 8 16 0 2862.99 2627.02 812.65 o 10 16 0 3270.72 3169.04 461.21 o 12 16 0 3.88 112.22 293.83 o 14 16 0 8772.34 9605.64 666.73 o 16 16 0 573.93 1067.89 642.98 o 1 17 0 132.21 -127.35 313.08 o 3 17 0 58.06 584.67 715.82 o 5 17 0 5936.94 6032.88 571.10 o 7 17 0 1.79 229.69 317.90 o 9 17 0 431.89 -21.38 361.94 o 11 17 0 699.32 999.31 370.66 o 13 17 0 4.06 198.03 553.15 o 15 17 0 90.40 -310.86 310.86 o 0 18 0 6235.30 6555.15 891.97 o 2 18 0 54.16 13.22 454.57 o 4 18 0 262.81 272.65 449.31 o 6 18 0 1057.25 1275.62 414.21 o 8 18 0 99.41 355.26 351.87 o 10 18 0 3581.49 3429.05 525.18 o 12 18 0 665.20 828.41 396.82 o 1 19 0 1662.68 1524.34 439.55 o 3 19 0 620.47 405.76 888.47 o 5 19 0 3045.80 3035.69 530.51 o 7 19 0 204.42 578.06 380.05 o 9 19 0 3067.52 3059.03 569.78 o 0 20 0 1404.65 867.11 596.05 o 2 20 0 280.85 -64.67 363.42 o 4 20 0 0.40 268.32 394.29 o 6 20 0 14.12 540.64 632.47 o -25 1 1 239.99 666.88 279.49 o -23 1 1 444.51 487.18 271.74 o -21 1 1 4676.28 4450.34 549.47 o -19 1 1 9420.65 9015.69 376.85 o -17 1 1 212.34 300.66 144.72 o -15 1 1 508.65 445.25 103.64 o -13 1 1 19201.56 18209.06 302.57 o -11 1 1 3371.97 3222.27 124.35 o -9 1 1 27331.97 27030.02 319.21 o -7 1 1 310.42 124.14 54.22 o -5 1 1 2316.64 2416.77 84.44 o -3 1 1 2214.82 2329.93 78.35 o -1 1 1 62478.11 63438.54 533.72 o 1 1 1 30536.10 31637.95 260.77 o 3 1 1 158028.52 160869.11 1290.17 o 5 1 1 39022.86 37029.39 384.50 o 7 1 1 3313.33 3070.52 119.57 o 9 1 1 11788.88 12488.12 290.95 o 11 1 1 10878.73 11423.13 298.54 o 13 1 1 1517.19 1738.87 166.24 o 15 1 1 2145.01 1930.53 149.14 o 17 1 1 12327.77 12383.78 320.17 o 19 1 1 1444.85 1949.91 725.63 o 21 1 1 1084.60 939.42 289.92 o 23 1 1 2025.04 1882.92 364.56 o 25 1 1 51.79 192.23 271.44 o -26 2 1 96.96 576.74 397.83 o -24 2 1 91.83 99.30 245.73 o -22 2 1 5479.11 6100.62 503.75 o -20 2 1 4403.85 4557.51 513.77 o -18 2 1 2668.71 2840.75 208.97 o -16 2 1 4126.19 4290.40 221.27 o -14 2 1 2297.15 1877.75 140.72 o -12 2 1 526.78 453.68 96.89 o -10 2 1 3659.68 4136.18 135.83 o -8 2 1 5753.81 5112.07 175.58 o -6 2 1 24.49 5.63 73.83 o -4 2 1 109.88 158.58 47.91 o -2 2 1 29802.44 29124.49 451.43 o 0 2 1 27448.31 27437.90 544.92 o 2 2 1 52755.07 51602.65 418.46 o 4 2 1 2514.09 2539.18 100.53 o 6 2 1 171.38 107.57 64.67 o 8 2 1 8639.33 7342.23 221.73 o 10 2 1 11104.69 12155.84 219.33 o 12 2 1 8815.15 8441.38 201.09 o 14 2 1 2416.22 2319.90 136.84 o 16 2 1 871.51 861.88 117.07 o 18 2 1 581.14 852.49 272.74 o 20 2 1 3746.70 3484.67 399.73 o 22 2 1 3307.07 3797.84 804.25 o 24 2 1 223.33 443.58 275.75 o 26 2 1 311.22 499.78 344.08 o -25 3 1 394.05 630.83 298.72 o -23 3 1 50.73 297.86 238.59 o -21 3 1 1318.09 1804.46 336.40 o -19 3 1 1741.32 2024.70 198.41 o -17 3 1 1468.69 1679.87 214.42 o -15 3 1 1900.08 1764.11 169.69 o -13 3 1 676.74 594.84 98.65 o -11 3 1 6725.23 6999.79 247.58 o -9 3 1 460.30 250.33 71.11 o -7 3 1 399.75 426.11 69.24 o -5 3 1 3881.17 3735.98 128.14 o -3 3 1 947.06 910.36 77.25 o -1 3 1 1.82 -38.45 38.45 o 1 3 1 23210.71 22110.65 254.58 o 3 3 1 47564.02 46463.51 471.41 o 5 3 1 10853.61 10011.65 244.55 o 7 3 1 72.11 37.47 72.67 o 9 3 1 2665.68 3277.59 125.66 o 11 3 1 12648.43 13563.82 250.52 o 13 3 1 104.51 151.88 85.25 o 15 3 1 3242.91 3047.01 170.74 o 17 3 1 2192.34 2069.94 178.06 o 19 3 1 672.00 570.99 421.30 o 21 3 1 2626.77 2866.08 396.40 o 23 3 1 0.80 0.41 294.17 o 25 3 1 2826.39 3004.54 509.37 o -26 4 1 3305.33 2994.93 472.43 o -24 4 1 873.23 1306.17 731.58 o -22 4 1 4438.82 4412.08 568.56 o -20 4 1 4798.91 4524.75 320.44 o -18 4 1 207.60 88.42 125.26 o -16 4 1 20896.88 20763.04 477.71 o -14 4 1 231.28 350.31 107.99 o -12 4 1 3305.69 3488.54 157.51 o -10 4 1 13482.68 13790.60 250.51 o -8 4 1 12094.61 12887.00 228.98 o -6 4 1 1759.48 1848.61 98.97 o -4 4 1 1451.93 1388.27 134.93 o -2 4 1 2490.36 2699.57 127.43 o 0 4 1 3502.09 3948.12 218.88 o 2 4 1 9641.88 10233.31 191.10 o 4 4 1 17651.51 17443.30 266.11 o 6 4 1 6461.64 5880.87 154.73 o 8 4 1 2207.12 2324.33 116.63 o 10 4 1 3392.67 3086.52 146.79 o 12 4 1 3157.79 3187.29 151.05 o 14 4 1 41.18 -90.11 90.11 o 16 4 1 22429.48 22542.52 386.17 o 18 4 1 698.29 724.91 300.13 o 20 4 1 13.75 329.99 404.14 o 22 4 1 6708.79 6967.85 547.70 o 24 4 1 1756.97 1940.74 379.46 o 26 4 1 1745.11 1413.58 375.75 o -25 5 1 0.45 540.98 297.65 o -23 5 1 836.05 989.94 312.88 o -21 5 1 127.82 395.20 253.05 o -19 5 1 358.84 176.15 165.49 o -17 5 1 3311.28 3670.39 235.73 o -15 5 1 3418.02 3379.99 322.84 o -13 5 1 1699.35 1723.32 201.60 o -11 5 1 30.69 137.76 85.93 o -9 5 1 6441.13 7388.08 196.43 o -7 5 1 63.93 262.50 112.82 o -5 5 1 4608.86 4359.35 159.42 o -3 5 1 13258.46 12321.00 272.67 o -1 5 1 5936.40 6100.84 276.62 o 1 5 1 6.73 12.82 97.14 o 3 5 1 1086.12 726.14 82.53 o 5 5 1 9637.63 8958.53 190.19 o 7 5 1 16729.77 16610.46 269.39 o 9 5 1 1198.42 1384.14 113.10 o 11 5 1 384.26 526.31 103.99 o 13 5 1 14725.37 14473.21 296.34 o 15 5 1 4.58 -126.61 126.61 o 17 5 1 16.98 -201.52 256.67 o 19 5 1 3719.21 3364.32 567.33 o 21 5 1 518.38 513.32 279.64 o 23 5 1 5943.55 5570.57 530.44 o 25 5 1 228.91 501.76 302.75 o -24 6 1 7219.61 8022.00 613.20 o -22 6 1 777.34 788.38 283.10 o -20 6 1 5871.49 5481.73 352.98 o -18 6 1 688.91 641.68 160.36 o -16 6 1 3544.40 3606.99 235.92 o -14 6 1 32295.59 33930.78 483.81 o -12 6 1 1917.52 2004.48 157.37 o -10 6 1 20426.81 21652.96 411.82 o -8 6 1 13778.20 13334.85 257.63 o -6 6 1 21406.91 23546.14 378.43 o -4 6 1 7631.99 7854.95 313.46 o -2 6 1 6430.10 5626.85 194.46 o 0 6 1 98.89 153.53 137.85 o 2 6 1 10980.06 12661.80 305.92 o 4 6 1 132376.44 130474.37 1053.62 o 6 6 1 8017.62 8353.01 201.58 o 8 6 1 20600.65 20334.14 342.59 o 10 6 1 7912.45 7715.64 221.72 o 12 6 1 793.25 559.73 115.25 o 14 6 1 21385.17 20628.93 376.12 o 16 6 1 263.32 372.64 124.69 o 18 6 1 420.88 190.39 233.01 o 20 6 1 15557.26 15433.55 696.19 o 22 6 1 30.75 307.37 347.05 o 24 6 1 636.23 1414.21 475.40 o -25 7 1 1113.49 730.03 332.29 o -23 7 1 435.32 177.69 266.01 o -21 7 1 2395.02 2699.91 394.03 o -19 7 1 288.46 349.85 195.77 o -17 7 1 491.18 392.41 149.40 o -15 7 1 32082.07 31677.13 579.90 o -13 7 1 3174.34 3448.89 186.81 o -11 7 1 18021.64 18305.90 341.24 o -9 7 1 4296.64 4113.45 206.76 o -7 7 1 11731.75 12870.69 300.36 o -5 7 1 13620.62 12911.13 329.85 o -3 7 1 2322.85 2154.94 155.34 o -1 7 1 279.40 241.56 151.91 o 1 7 1 15969.41 14970.55 455.80 o 3 7 1 1653.42 1994.09 142.58 o 5 7 1 8047.20 8323.32 207.93 o 7 7 1 16182.99 17841.65 308.00 o 9 7 1 4267.75 4384.39 180.14 o 11 7 1 26540.71 26558.79 415.73 o 13 7 1 1232.77 1189.16 145.83 o 15 7 1 1290.46 1224.12 151.93 o 17 7 1 3817.42 4106.25 402.26 o 19 7 1 58.10 -23.94 578.71 o 21 7 1 4006.74 4309.83 465.91 o 23 7 1 41.51 -7.07 267.58 o -24 8 1 490.16 638.40 296.26 o -22 8 1 113.71 516.31 270.53 o -20 8 1 1123.00 1425.83 330.64 o -18 8 1 885.56 1076.02 187.91 o -16 8 1 2596.05 2481.90 225.23 o -14 8 1 4342.63 5110.13 224.61 o -12 8 1 752.53 971.55 168.47 o -10 8 1 189.11 222.80 129.65 o -8 8 1 2880.43 3056.88 190.94 o -6 8 1 555.14 896.99 155.18 o -4 8 1 4.59 101.38 111.90 o -2 8 1 8584.60 8686.48 271.28 o 0 8 1 4874.01 5073.30 436.88 o 2 8 1 284.22 327.52 171.05 o 4 8 1 150.26 217.11 142.90 o 6 8 1 1399.47 1330.85 168.88 o 8 8 1 10971.74 12283.98 279.34 o 10 8 1 154.81 -6.60 106.77 o 12 8 1 8602.07 8570.21 264.69 o 14 8 1 5040.90 5263.94 343.03 o 16 8 1 7045.95 7408.76 270.97 o 18 8 1 781.68 1478.98 384.70 o 20 8 1 122.63 350.99 266.10 o 22 8 1 93.73 493.19 274.75 o 24 8 1 287.90 572.43 319.53 o -23 9 1 67.80 592.14 309.81 o -21 9 1 278.68 -57.99 240.86 o -19 9 1 10260.20 10973.25 618.40 o 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