#------------------------------------------------------------------------------ #$Date: 2016-04-06 19:49:14 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181917 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/16/2241600.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_2241600 _cell_angle_alpha 90.000 _cell_angle_beta 90.753 _cell_angle_gamma 90.000 _cell_length_a 19.9014 _cell_length_b 8.7044 _cell_length_c 27.1181 _exptl_crystal_F_000 2264.00 _reflns_d_resolution_high 0.7091 _cod_data_source_file zl2656Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' updated cell3 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 601.40 _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, -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 4 0 0 43837.37 45099.65 347.82 o 6 0 0 17910.49 18745.81 248.54 o 8 0 0 49834.92 49926.80 594.51 o 10 0 0 595.32 764.41 86.18 o 12 0 0 12338.14 12490.07 234.04 o 14 0 0 8375.35 8730.82 262.70 o 16 0 0 629.28 746.30 146.84 o 18 0 0 2014.62 2035.56 194.59 o 20 0 0 3736.65 3925.85 249.07 o 22 0 0 176.52 176.55 195.41 o 24 0 0 5455.75 5765.52 437.10 o 26 0 0 60.83 296.77 367.23 o 28 0 0 91.19 261.42 396.52 o 1 1 0 30063.06 20510.02 1710.04 o 3 1 0 58954.46 50844.78 3988.77 o 5 1 0 52974.17 53920.22 296.66 o 7 1 0 8976.29 8090.11 443.00 o 9 1 0 13530.33 13470.50 653.35 o 11 1 0 5500.41 4736.46 116.22 o 13 1 0 3648.24 3340.92 108.97 o 15 1 0 1838.81 1892.98 102.94 o 17 1 0 41.14 -2.91 51.01 o 19 1 0 5969.85 5726.95 188.04 o 21 1 0 2179.72 2151.47 167.70 o 23 1 0 541.33 632.88 173.30 o 25 1 0 172.64 0.81 183.62 o 27 1 0 434.92 541.27 280.45 o 0 2 0 11643.65 13009.46 170.80 o 2 2 0 80309.15 84939.62 476.34 o 4 2 0 29289.71 28145.46 228.78 o 6 2 0 214.87 118.92 25.21 o 8 2 0 1569.13 1569.24 80.09 o 10 2 0 2120.08 2197.19 94.18 o 12 2 0 706.74 671.03 70.30 o 14 2 0 879.16 792.96 82.15 o 16 2 0 6129.26 6110.52 175.77 o 18 2 0 1926.33 1926.75 125.61 o 20 2 0 369.60 351.83 132.17 o 22 2 0 402.28 289.82 151.28 o 24 2 0 866.92 735.11 202.91 o 26 2 0 780.10 887.66 227.63 o 1 3 0 2225.25 2185.37 65.42 o 3 3 0 8747.02 8696.63 104.86 o 5 3 0 29189.37 33172.72 268.45 o 7 3 0 5887.50 6010.15 193.32 o 9 3 0 2577.72 2749.48 102.94 o 11 3 0 132.29 65.61 52.39 o 13 3 0 409.84 506.97 69.02 o 15 3 0 1560.53 1816.07 92.46 o 17 3 0 1753.46 1960.35 117.60 o 19 3 0 112.25 201.86 132.99 o 21 3 0 37.98 -94.54 132.18 o 23 3 0 187.13 197.80 166.87 o 25 3 0 78.17 72.45 178.60 o 27 3 0 364.29 395.30 248.06 o 0 4 0 8628.26 8519.16 114.18 o 2 4 0 7122.31 7540.74 121.74 o 4 4 0 3973.30 3479.64 295.54 o 6 4 0 2565.18 3062.37 112.89 o 8 4 0 2793.90 2736.34 109.27 o 10 4 0 6025.15 5652.08 137.89 o 12 4 0 4407.87 4082.17 250.02 o 14 4 0 1902.94 1863.52 116.24 o 16 4 0 1245.21 1313.99 120.52 o 18 4 0 1081.19 921.47 148.09 o 20 4 0 37.30 -146.06 146.06 o 22 4 0 1459.75 1601.65 196.98 o 24 4 0 1117.25 1086.81 208.63 o 26 4 0 14.75 -63.58 210.59 o 1 5 0 8738.85 8148.51 120.97 o 3 5 0 14891.55 14527.92 197.02 o 5 5 0 10938.59 9976.97 218.54 o 7 5 0 3431.92 3699.30 137.09 o 9 5 0 1144.01 1116.56 98.67 o 11 5 0 6897.86 7071.59 146.13 o 13 5 0 67.59 129.97 85.37 o 15 5 0 914.59 912.59 121.52 o 17 5 0 122.91 312.29 117.59 o 19 5 0 3784.90 3971.71 224.56 o 21 5 0 125.69 115.60 163.60 o 23 5 0 1337.67 1218.56 205.26 o 25 5 0 1.70 -38.87 222.43 o 0 6 0 6369.62 6132.03 146.53 o 2 6 0 49.67 147.62 45.83 o 4 6 0 2666.99 2433.85 127.09 o 6 6 0 2645.36 2809.73 117.65 o 8 6 0 23147.25 23640.82 394.65 o 10 6 0 5.46 57.22 91.35 o 12 6 0 10623.22 10720.83 214.59 o 14 6 0 869.59 943.75 145.09 o 16 6 0 4508.87 4898.61 211.41 o 18 6 0 204.28 298.03 137.64 o 20 6 0 1049.05 1141.50 208.62 o 22 6 0 288.31 208.88 218.74 o 24 6 0 536.22 480.82 268.93 o 1 7 0 4508.43 4665.85 110.77 o 3 7 0 5892.09 5755.06 125.97 o 5 7 0 743.93 733.32 121.02 o 7 7 0 641.69 706.11 129.99 o 9 7 0 3923.53 3961.47 196.87 o 11 7 0 7383.53 7270.42 352.05 o 13 7 0 2457.10 2753.45 193.79 o 15 7 0 2933.63 3146.17 209.84 o 17 7 0 463.85 374.49 172.21 o 19 7 0 3086.54 3202.74 265.13 o 21 7 0 714.64 532.69 228.32 o 23 7 0 298.48 440.92 257.16 o 0 8 0 1964.47 1898.42 167.89 o 2 8 0 113.23 106.65 66.00 o 4 8 0 149.97 148.06 66.62 o 6 8 0 405.04 295.01 123.31 o 8 8 0 3458.50 3480.66 220.82 o 10 8 0 262.77 240.75 153.50 o 12 8 0 420.06 466.64 189.07 o 14 8 0 1071.80 1120.52 160.72 o 16 8 0 964.04 1058.80 163.92 o 18 8 0 53.72 161.32 182.50 o 20 8 0 795.35 545.77 226.74 o 1 9 0 7.57 -66.80 97.09 o 3 9 0 149.12 156.63 74.93 o 5 9 0 349.19 285.36 86.35 o 7 9 0 7.14 0.15 167.32 o 9 9 0 4.94 -25.56 227.15 o 11 9 0 3.34 -62.07 195.05 o 13 9 0 449.52 557.96 236.12 o 15 9 0 219.38 271.51 108.55 o 17 9 0 64.45 254.44 170.73 o 19 9 0 41.19 74.95 204.26 o 0 10 0 406.50 413.64 158.98 o 2 10 0 288.94 284.64 115.86 o 4 10 0 1714.32 1542.21 186.10 o 6 10 0 588.00 604.68 103.65 o 8 10 0 566.93 580.07 269.30 o 10 10 0 12.26 242.56 257.83 o 12 10 0 43.62 180.98 252.81 o 14 10 0 17.10 175.16 208.20 o 16 10 0 276.75 588.57 269.98 o 1 11 0 24.12 14.44 162.14 o 3 11 0 2183.07 2175.65 267.99 o 5 11 0 736.05 908.92 184.73 o 7 11 0 1032.76 955.94 170.74 o 9 11 0 77.87 281.72 231.91 o 11 11 0 714.46 1038.53 314.63 o 0 12 0 579.28 483.33 616.30 o 2 12 0 33.64 212.17 230.23 o 4 12 0 331.21 386.55 277.81 o -27 1 1 487.43 314.01 269.75 o -25 1 1 52.84 137.91 184.64 o -23 1 1 439.95 597.59 170.16 o -21 1 1 222.09 164.09 114.42 o -19 1 1 516.39 509.42 101.97 o -17 1 1 3607.64 3044.96 238.34 o -15 1 1 778.04 911.24 82.04 o -13 1 1 1067.43 1049.71 74.62 o -11 1 1 5382.43 5300.74 132.18 o -9 1 1 20702.02 22062.53 157.28 o -7 1 1 1917.76 1633.22 90.43 o -5 1 1 52567.78 56192.28 327.18 o -3 1 1 1536.55 1772.58 68.92 o -1 1 1 13433.14 11083.54 983.90 o 1 1 1 10173.36 9001.00 292.41 o 3 1 1 234.24 293.54 30.94 o 5 1 1 59436.22 60674.40 377.95 o 7 1 1 5917.24 5943.67 113.26 o 9 1 1 12799.71 13223.09 150.24 o 11 1 1 506.08 542.14 59.02 o 13 1 1 7547.55 7593.18 166.53 o 15 1 1 2384.41 2106.16 114.92 o 17 1 1 286.97 198.44 57.40 o 19 1 1 1064.65 1238.87 119.25 o 21 1 1 873.61 912.08 144.50 o 23 1 1 111.91 89.77 156.71 o 25 1 1 761.90 702.00 215.13 o 27 1 1 4.15 337.46 269.82 o -26 2 1 428.58 464.57 209.83 o -24 2 1 23.51 177.79 169.76 o -22 2 1 6497.40 6880.43 321.27 o -20 2 1 2.47 100.06 115.40 o -18 2 1 47.05 -27.00 77.83 o -16 2 1 1342.86 1305.17 97.42 o -14 2 1 5662.75 5543.13 128.46 o -12 2 1 194.94 193.72 53.25 o -10 2 1 11805.52 12049.12 133.94 o -8 2 1 7084.97 7109.06 108.23 o -6 2 1 175.99 92.10 29.45 o -4 2 1 27598.76 27727.97 573.28 o -2 2 1 2935.87 3035.95 66.32 o 0 2 1 15562.69 16395.86 110.93 o 2 2 1 36810.21 39167.38 198.01 o 4 2 1 25313.66 26628.45 181.07 o 6 2 1 7603.57 6936.43 769.92 o 8 2 1 11342.25 11885.34 155.41 o 10 2 1 19243.49 20401.97 199.57 o 12 2 1 3273.78 3237.73 114.40 o 14 2 1 5551.80 5450.90 141.05 o 16 2 1 54.45 138.07 86.45 o 18 2 1 732.30 824.05 109.14 o 20 2 1 2779.86 2759.82 193.00 o 22 2 1 906.02 869.78 171.22 o 24 2 1 2677.83 2236.04 256.15 o 26 2 1 1005.25 1215.99 241.21 o -27 3 1 278.08 572.05 251.88 o -25 3 1 565.59 540.85 198.40 o -23 3 1 367.19 441.62 175.36 o -21 3 1 839.97 772.08 159.39 o -19 3 1 4563.21 4314.75 236.34 o -17 3 1 1188.33 1375.51 99.62 o -15 3 1 3314.95 3338.14 101.69 o -13 3 1 6519.74 6668.05 131.37 o -11 3 1 17657.97 14710.93 925.14 o -9 3 1 375.04 382.45 59.27 o -7 3 1 2434.21 1941.92 95.42 o -5 3 1 318.45 287.81 46.29 o -3 3 1 11799.14 10971.30 118.40 o -1 3 1 326.87 264.46 43.12 o 1 3 1 105.21 212.92 46.50 o 3 3 1 8985.08 8314.12 95.62 o 5 3 1 30511.55 29680.73 224.11 o 7 3 1 1480.91 1784.30 78.79 o 9 3 1 1683.09 1457.43 76.87 o 11 3 1 73.33 12.07 37.55 o 13 3 1 9684.48 9410.32 159.06 o 15 3 1 0.63 -62.92 62.92 o 17 3 1 3255.23 3323.05 136.50 o 19 3 1 324.30 176.27 135.61 o 21 3 1 4288.81 4554.55 268.09 o 23 3 1 36.68 100.37 158.65 o 25 3 1 436.35 457.04 205.64 o 27 3 1 168.42 31.27 231.11 o -26 4 1 166.98 308.49 249.99 o -24 4 1 23.15 111.59 172.38 o -22 4 1 1202.65 1169.75 183.51 o -20 4 1 343.49 296.59 153.09 o -18 4 1 53.03 -17.00 120.51 o -16 4 1 10.20 61.59 90.68 o -14 4 1 15728.92 15996.45 220.55 o -12 4 1 4589.02 4375.34 130.30 o -10 4 1 5113.48 4480.40 98.24 o -8 4 1 2267.66 2231.78 99.17 o -6 4 1 2934.93 2629.62 82.15 o -4 4 1 127.68 84.32 35.07 o -2 4 1 40891.32 43109.92 269.16 o 0 4 1 21578.80 21376.72 115.37 o 2 4 1 25971.31 24905.72 183.46 o 4 4 1 6767.30 6791.23 327.87 o 6 4 1 13880.57 14957.91 406.29 o 8 4 1 367.18 290.98 67.19 o 10 4 1 8550.48 7997.52 155.99 o 12 4 1 2140.00 2160.11 142.92 o 14 4 1 31.83 -18.41 81.16 o 16 4 1 777.80 943.95 115.19 o 18 4 1 2040.26 2178.45 183.14 o 20 4 1 248.48 163.34 156.96 o 22 4 1 254.23 259.16 175.94 o 24 4 1 881.00 785.36 201.33 o 26 4 1 189.13 48.48 209.05 o -25 5 1 47.76 9.27 229.58 o -23 5 1 13.54 24.41 154.87 o -21 5 1 48.31 103.49 154.19 o -19 5 1 713.62 770.15 153.14 o -17 5 1 418.23 384.16 118.64 o -15 5 1 515.38 522.00 110.13 o -13 5 1 1966.66 2061.28 114.80 o -11 5 1 1820.37 1664.50 86.75 o -9 5 1 121.84 37.11 71.97 o -7 5 1 2816.50 2871.84 124.74 o -5 5 1 3551.88 3397.49 116.37 o -3 5 1 925.27 721.80 81.46 o -1 5 1 997.15 995.14 45.67 o 1 5 1 10419.92 9664.46 101.01 o 3 5 1 6499.57 6525.32 136.62 o 5 5 1 7880.88 6941.83 225.35 o 7 5 1 844.08 862.91 94.54 o 9 5 1 49.35 82.65 74.76 o 11 5 1 206.53 244.50 80.25 o 13 5 1 1124.27 1182.24 117.83 o 15 5 1 402.60 408.33 108.61 o 17 5 1 74.58 167.84 113.76 o 19 5 1 7.39 82.00 131.68 o 21 5 1 1001.80 952.24 195.68 o 23 5 1 81.84 126.16 172.07 o 25 5 1 63.39 155.78 231.25 o -24 6 1 496.05 627.39 282.96 o -22 6 1 35.89 260.71 217.71 o -20 6 1 305.77 248.84 163.13 o -18 6 1 7.02 -15.90 120.94 o -16 6 1 160.61 286.09 115.49 o -14 6 1 772.20 810.07 116.52 o -12 6 1 313.39 407.56 78.70 o -10 6 1 1136.75 1342.58 122.42 o -8 6 1 3216.32 3367.82 156.80 o -6 6 1 542.21 597.34 75.26 o -4 6 1 3629.34 3899.22 158.15 o -2 6 1 177.13 174.47 51.87 o 0 6 1 412.16 453.98 49.93 o 2 6 1 1424.11 1262.75 68.34 o 4 6 1 1816.56 1834.17 96.96 o 6 6 1 73.86 -31.63 63.96 o 8 6 1 37.31 87.02 87.05 o 10 6 1 422.69 574.05 126.91 o 12 6 1 1017.42 1102.81 113.91 o 14 6 1 30.15 -51.28 115.92 o 16 6 1 102.29 182.07 112.32 o 18 6 1 60.77 -64.14 124.19 o 20 6 1 4.76 62.32 164.92 o 22 6 1 6.74 59.20 224.55 o 24 6 1 14.05 70.51 256.60 o -23 7 1 18.50 -126.51 237.62 o -21 7 1 8.78 141.70 208.08 o -19 7 1 309.02 539.56 159.06 o -17 7 1 563.77 658.74 149.15 o -15 7 1 406.36 374.57 149.77 o -13 7 1 485.97 776.43 278.97 o -11 7 1 650.37 836.84 217.97 o -9 7 1 359.46 365.42 113.05 o -7 7 1 414.88 243.86 102.83 o -5 7 1 10.20 -19.00 95.17 o -3 7 1 531.68 568.35 68.77 o -1 7 1 889.52 838.61 72.09 o 1 7 1 358.24 285.93 56.94 o 3 7 1 802.19 661.13 66.19 o 5 7 1 147.56 172.94 71.77 o 7 7 1 1864.06 1976.58 165.62 o 9 7 1 356.43 398.34 144.25 o 11 7 1 1.14 6.46 201.27 o 13 7 1 1883.97 1941.85 171.44 o 15 7 1 89.81 176.43 146.59 o 17 7 1 285.10 491.30 147.04 o 19 7 1 84.00 270.59 179.27 o 21 7 1 554.29 640.73 250.08 o 23 7 1 42.90 60.03 267.43 o -20 8 1 16.86 -156.57 200.71 o -18 8 1 943.66 1088.53 208.54 o -16 8 1 767.31 769.45 136.68 o -14 8 1 3500.23 3886.05 496.32 o -12 8 1 774.25 860.71 231.51 o -10 8 1 877.38 947.82 180.67 o -8 8 1 205.05 253.24 130.11 o -6 8 1 4920.75 4973.86 227.67 o -4 8 1 120.14 74.57 71.61 o -2 8 1 68.40 84.40 65.30 o 0 8 1 1532.52 1459.93 113.30 o 2 8 1 2699.45 3076.39 116.66 o 4 8 1 89.37 120.27 65.76 o 6 8 1 1073.68 1143.99 166.56 o 8 8 1 880.39 781.12 153.33 o 10 8 1 4284.74 4223.48 317.48 o 12 8 1 287.14 332.82 209.26 o 14 8 1 1376.87 1495.14 176.97 o 16 8 1 305.01 420.77 128.16 o 18 8 1 602.59 489.07 194.71 o 20 8 1 266.64 442.26 228.22 o -19 9 1 576.73 632.72 232.14 o -17 9 1 355.80 479.70 177.79 o -15 9 1 229.58 286.32 116.10 o -13 9 1 197.87 319.75 220.37 o -11 9 1 762.50 954.08 255.17 o -9 9 1 642.04 595.25 257.46 o -7 9 1 785.56 843.96 267.06 o -5 9 1 22.36 -29.29 64.30 o -3 9 1 2501.65 2779.98 153.73 o -1 9 1 724.84 735.48 97.42 o 1 9 1 426.35 432.87 110.18 o 3 9 1 28.41 10.57 77.11 o 5 9 1 5162.37 4956.04 253.79 o 7 9 1 1781.84 1404.95 241.45 o 9 9 1 986.89 1350.01 297.26 o 11 9 1 112.24 162.58 208.31 o 13 9 1 830.32 982.26 258.08 o 15 9 1 167.30 223.96 205.28 o 17 9 1 253.38 170.11 200.61 o 19 9 1 3.69 51.07 202.17 o -16 10 1 7.82 308.35 271.35 o -14 10 1 2253.17 3021.83 343.26 o -12 10 1 192.57 230.02 229.07 o -10 10 1 117.09 251.96 226.74 o -8 10 1 389.18 384.71 225.76 o -6 10 1 1411.56 1172.66 105.20 o -4 10 1 2.51 19.61 88.82 o -2 10 1 1686.34 1618.45 138.31 o 0 10 1 1009.72 816.71 133.62 o 2 10 1 1101.24 1172.29 146.68 o 4 10 1 735.56 866.81 150.01 o 6 10 1 578.96 596.19 106.72 o 8 10 1 174.52 459.26 262.77 o 10 10 1 1314.58 1295.19 310.19 o 12 10 1 536.58 631.42 273.59 o 14 10 1 10.30 197.61 225.99 o 16 10 1 517.69 957.42 282.49 o -11 11 1 389.06 908.68 270.84 o -9 11 1 26.74 154.98 231.06 o -7 11 1 500.99 586.92 147.76 o -5 11 1 232.60 283.79 184.17 o -3 11 1 74.15 56.66 187.40 o -1 11 1 2.22 125.92 153.37 o 1 11 1 38.49 118.00 165.39 o 3 11 1 0.26 279.35 204.61 o 5 11 1 643.68 553.00 165.03 o 7 11 1 120.72 208.27 134.25 o 9 11 1 390.15 539.46 286.81 o 11 11 1 3.76 268.82 234.83 o -4 12 1 6.03 418.69 271.93 o -2 12 1 8.85 330.92 229.02 o 0 12 1 36.56 142.31 278.03 o 2 12 1 68.33 351.37 259.98 o 4 12 1 68.65 400.52 400.40 o -28 0 2 675.66 644.36 418.92 o -26 0 2 159.83 323.68 359.93 o -24 0 2 1007.78 1044.22 271.24 o -22 0 2 4312.13 4618.68 359.95 o -20 0 2 1059.23 1068.85 166.24 o -18 0 2 13.39 -14.50 101.28 o -16 0 2 1395.78 1657.09 140.38 o -14 0 2 10751.01 10589.55 250.51 o -12 0 2 40432.56 42483.70 334.86 o -10 0 2 19993.14 20806.56 240.33 o -8 0 2 7896.83 8492.24 130.78 o -6 0 2 35147.77 35242.50 244.68 o -4 0 2 71560.83 73253.10 580.28 o -2 0 2 165525.48 119296.65 21976.16 o 2 0 2 361678.28 91956.45 70435.84 o 4 0 2 33985.25 36510.75 448.71 o 6 0 2 39593.71 42162.94 475.30 o 8 0 2 4274.88 4313.25 128.28 o 10 0 2 3242.69 2713.23 119.79 o 12 0 2 75.24 -14.92 71.12 o 14 0 2 614.85 455.88 110.88 o 16 0 2 1254.95 1262.04 146.02 o 18 0 2 865.08 887.37 185.80 o 20 0 2 1.34 25.31 145.12 o 22 0 2 2836.44 2872.15 304.85 o 24 0 2 253.55 341.42 239.53 o 26 0 2 892.61 1011.55 418.24 o 28 0 2 34.62 211.63 574.83 o -27 1 2 169.87 163.19 257.21 o -25 1 2 327.14 288.12 196.03 o -23 1 2 0.90 6.26 142.71 o -21 1 2 1086.93 1269.66 160.24 o -19 1 2 275.98 141.33 90.90 o -17 1 2 5478.90 4462.59 283.61 o -15 1 2 42.89 49.80 62.33 o -13 1 2 6029.51 5891.13 111.97 o -11 1 2 6723.28 6783.88 94.31 o -9 1 2 30505.39 30032.23 233.02 o -7 1 2 478.23 493.26 40.12 o -5 1 2 38253.95 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