#------------------------------------------------------------------------------ #$Date: 2016-04-06 16:28:35 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181865 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/95/2019567.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_2019567 _cell_angle_alpha 90.000 _cell_angle_beta 93.247 _cell_angle_gamma 90.000 _cell_length_a 29.7680 _cell_length_b 15.6022 _cell_length_c 11.8465 _exptl_crystal_F_000 2160.00 _reflns_d_resolution_high 0.7695 _cod_data_source_file fg3321Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ECBZ008' _shelx_refln_list_code 4 _shelx_f_calc_maximum 481.30 _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 6 0 0 3019.81 3066.53 113.29 o 8 0 0 283.87 543.47 46.18 o 10 0 0 11768.79 11489.04 117.53 o 12 0 0 1949.33 1712.28 47.94 o 14 0 0 613.89 634.01 41.21 o 16 0 0 4441.54 4476.08 91.87 o 18 0 0 4743.45 5008.90 87.46 o 20 0 0 3307.92 3823.56 80.36 o 22 0 0 2960.19 3036.50 71.27 o 24 0 0 4950.01 4811.33 159.47 o 26 0 0 388.00 578.09 120.84 o 28 0 0 6116.60 6012.62 133.51 o 30 0 0 2206.88 2213.35 94.84 o 32 0 0 311.56 496.67 229.44 o 34 0 0 52.12 273.15 187.30 o 36 0 0 198.98 -162.55 195.11 o 38 0 0 10.16 25.09 178.09 o 5 1 0 75.22 -37.46 37.46 o 7 1 0 339.72 459.21 44.06 o 9 1 0 8449.86 8438.96 65.82 o 11 1 0 126.63 47.56 26.55 o 13 1 0 6.35 -28.80 28.80 o 15 1 0 2548.13 2790.86 40.74 o 17 1 0 387.86 300.45 33.36 o 19 1 0 1921.22 2117.74 43.29 o 21 1 0 199.97 212.99 50.06 o 23 1 0 4179.90 4268.65 64.84 o 25 1 0 2573.01 2460.48 65.34 o 27 1 0 175.92 237.69 75.07 o 29 1 0 752.61 725.92 57.43 o 31 1 0 21.86 17.84 85.52 o 33 1 0 1437.56 1201.29 275.21 o 35 1 0 444.37 1407.15 377.34 o 37 1 0 785.56 706.14 254.16 o 4 2 0 29369.17 26709.63 236.75 o 6 2 0 43518.45 40537.86 398.67 o 8 2 0 12296.98 11702.13 82.25 o 10 2 0 52.58 215.34 32.82 o 12 2 0 2854.54 3014.53 46.88 o 14 2 0 428.42 446.57 29.96 o 16 2 0 143.99 135.45 29.10 o 18 2 0 326.06 247.72 34.02 o 20 2 0 1886.15 1751.63 48.55 o 22 2 0 11.21 -3.83 36.37 o 24 2 0 323.65 344.82 42.98 o 26 2 0 4495.48 4542.44 73.80 o 28 2 0 1857.20 1915.60 65.69 o 30 2 0 2458.50 2254.97 65.91 o 32 2 0 412.54 571.62 100.88 o 34 2 0 45.62 -85.42 137.69 o 36 2 0 12.92 103.02 180.17 o 38 2 0 96.48 146.95 141.28 o 1 3 0 77997.22 65170.88 1637.15 o 3 3 0 89534.54 79609.88 1527.72 o 5 3 0 1855.44 2173.83 65.24 o 7 3 0 7997.67 7797.77 68.62 o 9 3 0 4577.14 4774.88 46.45 o 11 3 0 1281.52 1115.60 32.77 o 13 3 0 7402.38 7168.94 64.24 o 15 3 0 1029.79 733.94 44.52 o 17 3 0 1183.57 1122.83 37.16 o 19 3 0 389.03 352.16 47.98 o 21 3 0 882.69 908.98 40.12 o 23 3 0 435.94 418.41 34.76 o 25 3 0 220.00 87.97 53.20 o 27 3 0 2865.35 2762.17 57.02 o 29 3 0 11.95 58.46 71.78 o 31 3 0 641.04 665.44 83.26 o 33 3 0 1353.72 1614.64 123.37 o 35 3 0 416.04 630.94 216.21 o 37 3 0 1316.55 1132.88 167.79 o 0 4 0 1227.95 1651.38 62.10 o 2 4 0 275.33 509.89 28.08 o 4 4 0 12243.21 11660.67 103.20 o 6 4 0 1238.88 1266.24 42.63 o 8 4 0 1.99 -31.66 31.66 o 10 4 0 5001.91 4454.05 54.48 o 12 4 0 112.49 134.14 24.53 o 14 4 0 440.99 290.38 33.47 o 16 4 0 342.35 366.51 39.38 o 18 4 0 6922.55 6828.37 68.32 o 20 4 0 537.05 639.00 56.41 o 22 4 0 91.49 71.30 36.34 o 24 4 0 701.33 650.88 36.89 o 26 4 0 1312.30 1245.70 38.66 o 28 4 0 1303.42 1143.35 43.81 o 30 4 0 4.07 149.15 78.78 o 32 4 0 162.78 -55.79 158.94 o 34 4 0 381.19 267.57 116.62 o 36 4 0 0.29 46.10 292.28 o 1 5 0 2955.43 3300.86 75.93 o 3 5 0 15.05 75.35 41.66 o 5 5 0 513.17 532.26 41.72 o 7 5 0 23598.97 23863.43 183.94 o 9 5 0 2239.16 2389.94 61.41 o 11 5 0 1005.28 1347.83 44.06 o 13 5 0 251.73 342.42 44.57 o 15 5 0 669.76 688.55 28.09 o 17 5 0 1906.87 1928.80 57.22 o 19 5 0 2675.00 2822.82 52.69 o 21 5 0 20.93 19.15 66.61 o 23 5 0 1677.41 1602.45 40.75 o 25 5 0 1458.39 1362.82 53.98 o 27 5 0 12940.92 12527.78 106.07 o 29 5 0 1818.02 1706.80 109.26 o 31 5 0 521.10 438.48 106.97 o 33 5 0 57.05 -142.47 148.75 o 35 5 0 231.63 166.55 99.10 o 37 5 0 352.24 433.69 120.09 o 0 6 0 7404.04 7013.31 90.38 o 2 6 0 1236.60 1209.76 33.14 o 4 6 0 10662.61 10754.04 90.18 o 6 6 0 29.17 -71.27 71.27 o 8 6 0 955.05 1044.35 59.78 o 10 6 0 29610.39 31177.25 227.94 o 12 6 0 2150.00 2271.53 52.21 o 14 6 0 6285.10 6001.11 78.82 o 16 6 0 1171.77 1247.97 49.66 o 18 6 0 6097.26 6049.21 86.89 o 20 6 0 3817.23 3759.80 67.98 o 22 6 0 18.49 31.50 52.16 o 24 6 0 145.53 -25.08 68.59 o 26 6 0 28.87 -35.07 60.39 o 28 6 0 0.75 32.11 79.56 o 30 6 0 1905.63 1929.78 157.16 o 32 6 0 283.60 315.10 164.11 o 34 6 0 1840.12 1855.20 132.98 o 36 6 0 2211.29 2331.33 122.88 o 1 7 0 1507.93 1380.47 35.81 o 3 7 0 15555.89 15745.40 111.88 o 5 7 0 198.22 264.67 37.64 o 7 7 0 521.11 732.82 62.08 o 9 7 0 1303.28 1299.58 62.42 o 11 7 0 908.30 879.52 48.08 o 13 7 0 50.21 61.72 45.92 o 15 7 0 865.79 883.20 75.65 o 17 7 0 2948.00 2859.10 67.23 o 19 7 0 368.74 337.44 69.23 o 21 7 0 975.36 1169.63 68.20 o 23 7 0 143.17 -42.45 74.39 o 25 7 0 41.47 -19.86 83.81 o 27 7 0 2243.94 2261.46 55.70 o 29 7 0 48.79 86.92 110.47 o 31 7 0 178.62 163.99 168.13 o 33 7 0 1.36 -42.09 78.30 o 35 7 0 506.84 515.66 189.87 o 0 8 0 11029.66 10959.58 129.22 o 2 8 0 2225.06 2060.75 39.93 o 4 8 0 662.06 895.15 37.04 o 6 8 0 24396.54 26436.79 182.30 o 8 8 0 5134.37 6023.87 84.68 o 10 8 0 1276.05 1395.11 55.03 o 12 8 0 4556.87 4949.30 78.84 o 14 8 0 930.18 1031.47 77.61 o 16 8 0 8.08 -46.12 51.16 o 18 8 0 469.16 597.62 52.90 o 20 8 0 2009.92 1925.76 79.51 o 22 8 0 86.99 -47.87 90.12 o 24 8 0 4171.30 4198.69 104.55 o 26 8 0 8318.83 8501.19 138.55 o 28 8 0 92.54 179.96 125.28 o 30 8 0 254.63 -5.79 142.77 o 32 8 0 244.11 168.99 148.02 o 34 8 0 11.47 127.11 157.67 o 1 9 0 2669.80 2749.78 49.31 o 3 9 0 9800.14 9548.41 91.64 o 5 9 0 107.59 62.30 32.99 o 7 9 0 515.20 556.68 42.80 o 9 9 0 2016.22 2121.44 92.97 o 11 9 0 13176.95 13620.05 135.44 o 13 9 0 17984.29 18122.69 173.03 o 15 9 0 13.58 -48.23 56.81 o 17 9 0 286.98 382.35 107.32 o 19 9 0 29.17 41.64 51.64 o 21 9 0 5408.44 5109.72 119.37 o 23 9 0 23.72 -65.31 65.31 o 25 9 0 513.09 634.17 73.23 o 27 9 0 338.85 365.08 82.90 o 29 9 0 124.08 3.03 119.41 o 31 9 0 1070.58 917.00 215.72 o 33 9 0 175.48 -16.85 150.99 o 0 10 0 12815.08 12866.14 159.26 o 2 10 0 851.46 789.81 47.04 o 4 10 0 2341.99 2223.40 51.86 o 6 10 0 28.51 2.68 38.63 o 8 10 0 2431.42 2348.97 89.17 o 10 10 0 219.43 323.19 66.97 o 12 10 0 491.64 477.11 67.27 o 14 10 0 112.15 13.27 75.67 o 16 10 0 1328.72 1212.70 71.41 o 18 10 0 571.96 517.86 58.91 o 20 10 0 2612.44 2517.84 70.33 o 22 10 0 50.62 -85.87 120.99 o 24 10 0 4056.55 4112.67 109.93 o 26 10 0 18.36 340.71 119.35 o 28 10 0 761.49 673.47 118.57 o 30 10 0 101.46 80.91 148.73 o 32 10 0 146.91 185.04 171.31 o 1 11 0 1373.87 1503.99 54.01 o 3 11 0 5815.02 5900.42 82.33 o 5 11 0 2030.67 1908.24 53.69 o 7 11 0 444.01 657.23 65.94 o 9 11 0 3812.13 3754.61 91.87 o 11 11 0 246.38 261.42 72.72 o 13 11 0 4768.91 4630.86 97.70 o 15 11 0 0.77 103.70 72.46 o 17 11 0 2382.18 2156.79 76.50 o 19 11 0 619.72 605.46 79.13 o 21 11 0 1720.49 1611.98 114.31 o 23 11 0 189.46 177.52 71.38 o 25 11 0 149.44 -93.17 93.17 o 27 11 0 44.62 -68.39 112.42 o 29 11 0 5.30 133.06 118.53 o 31 11 0 32.11 95.19 184.28 o 0 12 0 402.30 419.98 83.41 o 2 12 0 3056.28 3144.83 67.42 o 4 12 0 813.40 844.71 50.99 o 6 12 0 5024.96 5198.59 72.82 o 8 12 0 553.70 507.44 39.55 o 10 12 0 2843.37 2840.09 85.18 o 12 12 0 46.73 -20.63 65.54 o 14 12 0 6897.23 6759.68 123.10 o 16 12 0 3792.00 3627.86 92.18 o 18 12 0 1164.38 1026.18 66.24 o 20 12 0 124.53 77.10 122.59 o 22 12 0 369.94 42.53 139.73 o 24 12 0 110.47 146.64 83.82 o 26 12 0 0.59 124.56 94.76 o 28 12 0 2.23 195.94 139.71 o 30 12 0 14.94 -175.52 175.52 o 1 13 0 304.34 422.74 92.07 o 3 13 0 392.45 535.33 52.00 o 5 13 0 3156.30 3433.41 65.07 o 7 13 0 4097.56 4113.82 81.14 o 9 13 0 110.57 203.43 93.50 o 11 13 0 62.59 -41.76 88.09 o 13 13 0 1052.58 1107.59 85.97 o 15 13 0 776.03 824.75 83.75 o 17 13 0 5064.65 5081.20 117.59 o 19 13 0 587.42 521.07 71.93 o 21 13 0 1308.95 1217.49 128.29 o 23 13 0 260.64 624.84 188.64 o 25 13 0 1748.68 1946.34 123.96 o 27 13 0 19.45 -53.67 120.01 o 29 13 0 53.45 52.59 126.33 o 0 14 0 2334.90 2091.69 86.27 o 2 14 0 6690.28 6664.96 95.77 o 4 14 0 7002.96 7041.67 100.03 o 6 14 0 257.74 201.62 46.74 o 8 14 0 240.68 105.84 86.37 o 10 14 0 1458.69 1171.49 97.86 o 12 14 0 2241.72 2178.32 108.14 o 14 14 0 48.73 18.84 85.14 o 16 14 0 95.28 -75.26 75.26 o 18 14 0 870.64 1076.63 113.22 o 20 14 0 2.33 -26.57 120.45 o 22 14 0 66.96 78.51 94.07 o 24 14 0 208.97 168.40 118.70 o 26 14 0 17.62 -78.71 129.59 o 1 15 0 1919.58 1882.23 73.65 o 3 15 0 2592.46 2352.48 78.90 o 5 15 0 58.57 -0.27 78.95 o 7 15 0 902.01 957.84 47.68 o 9 15 0 916.94 1316.82 123.75 o 11 15 0 3.72 95.01 95.06 o 13 15 0 1090.07 932.82 118.73 o 15 15 0 278.16 227.02 81.73 o 17 15 0 592.56 801.18 123.06 o 19 15 0 809.08 898.08 120.54 o 21 15 0 0.88 -102.11 102.11 o 23 15 0 704.07 1189.93 126.63 o 25 15 0 146.08 -45.38 134.47 o 0 16 0 374.26 484.49 147.43 o 2 16 0 57.91 -49.07 84.73 o 4 16 0 274.76 110.63 77.03 o 6 16 0 2285.09 2076.65 67.86 o 8 16 0 45.56 -104.26 140.59 o 10 16 0 340.37 275.67 113.99 o 12 16 0 471.01 549.20 93.39 o 14 16 0 88.46 -80.76 80.76 o 16 16 0 440.40 677.55 126.19 o 18 16 0 2495.95 2634.49 130.25 o 20 16 0 4238.23 4238.35 147.28 o 22 16 0 1.94 321.45 110.74 o 1 17 0 28.26 197.25 167.65 o 3 17 0 788.80 750.24 105.08 o 5 17 0 1580.62 1594.79 97.40 o 7 17 0 789.78 1074.08 100.95 o 9 17 0 4.67 -81.25 91.35 o 11 17 0 200.96 86.18 121.24 o 13 17 0 310.68 582.70 118.11 o 15 17 0 1.10 302.50 133.81 o 17 17 0 42.33 149.67 104.93 o 19 17 0 0.02 56.14 104.02 o 21 17 0 665.56 815.37 115.68 o 0 18 0 683.10 522.46 117.44 o 2 18 0 3.26 -69.40 101.74 o 4 18 0 27.94 -24.12 81.44 o 6 18 0 655.02 918.10 83.73 o 8 18 0 25.34 92.92 223.77 o 10 18 0 233.91 274.39 137.68 o 12 18 0 8.52 34.14 112.90 o 14 18 0 1075.20 1457.04 133.64 o 16 18 0 3.28 223.56 177.62 o 1 19 0 77.92 96.06 99.99 o 3 19 0 169.81 250.30 87.13 o 5 19 0 22.18 136.80 92.48 o 7 19 0 670.52 792.80 114.63 o 9 19 0 255.64 0.88 160.29 o 11 19 0 1228.81 1228.48 156.97 o 13 19 0 404.42 457.55 232.34 o 0 20 0 346.30 270.04 165.92 o 2 20 0 4.16 160.12 82.82 o 4 20 0 1209.27 1190.22 121.70 o 6 20 0 1.58 -107.39 107.39 o -37 1 1 1166.95 1340.18 218.77 o -35 1 1 124.68 113.51 131.93 o -33 1 1 311.08 528.29 179.91 o -31 1 1 1791.20 1666.29 92.88 o -29 1 1 1425.50 1260.22 62.85 o -27 1 1 3867.17 3621.09 77.69 o -25 1 1 1307.12 1367.39 63.02 o -23 1 1 5801.37 5840.72 84.08 o -21 1 1 2839.10 2747.00 65.86 o -19 1 1 3990.66 4183.39 70.84 o -17 1 1 13957.17 13798.15 118.63 o -15 1 1 1645.72 1489.33 44.08 o -13 1 1 7026.77 6473.18 68.88 o -11 1 1 23.66 -29.35 30.69 o -9 1 1 1900.11 1859.25 33.05 o -7 1 1 5182.54 5535.43 55.23 o -5 1 1 2054.51 2089.43 54.20 o 3 1 1 94.72 -23.60 23.60 o 5 1 1 6721.34 6078.74 62.08 o 7 1 1 34838.32 33312.54 204.05 o 9 1 1 4390.52 4676.25 50.58 o 11 1 1 601.53 448.23 31.33 o 13 1 1 298.85 253.66 28.36 o 15 1 1 3299.84 3231.58 43.21 o 17 1 1 230.58 176.07 47.58 o 19 1 1 4721.44 4649.93 57.17 o 21 1 1 3907.40 3803.07 58.41 o 23 1 1 881.74 1005.91 44.45 o 25 1 1 2893.35 2917.38 54.10 o 27 1 1 333.83 275.70 64.29 o 29 1 1 754.50 774.84 44.45 o 31 1 1 0.43 -68.01 68.01 o 33 1 1 1660.71 1607.21 120.75 o 35 1 1 1888.41 1670.60 145.48 o 37 1 1 1715.45 1727.06 147.83 o -38 2 1 338.82 40.27 209.09 o -36 2 1 750.53 514.27 188.70 o -34 2 1 336.20 183.32 103.22 o -32 2 1 1662.08 1627.16 90.47 o -30 2 1 1017.83 1162.35 87.12 o -28 2 1 1083.52 1045.00 60.30 o -26 2 1 530.65 472.17 54.88 o -24 2 1 113.12 108.42 58.95 o -22 2 1 2385.94 2366.49 63.13 o -20 2 1 1898.71 2103.35 58.56 o -18 2 1 1079.00 904.07 43.18 o -16 2 1 12537.28 12391.12 95.07 o -14 2 1 8064.44 8281.43 63.71 o -12 2 1 18485.92 17978.05 114.45 o -10 2 1 16201.61 16526.91 128.80 o -8 2 1 94.83 230.60 24.12 o -6 2 1 36449.38 35727.98 225.98 o -4 2 1 50564.82 45596.12 574.69 o -2 2 1 1245.20 437.55 152.96 o 0 2 1 119.74 -19.22 19.22 o 4 2 1 14349.12 14656.32 165.02 o 6 2 1 15236.90 15129.73 107.39 o 8 2 1 10620.86 9539.11 81.81 o 10 2 1 72261.21 70899.32 466.76 o 12 2 1 896.42 974.40 29.55 o 14 2 1 7093.02 7109.37 62.87 o 16 2 1 1049.61 1048.10 33.27 o 18 2 1 4962.64 4952.07 57.98 o 20 2 1 0.10 25.19 44.64 o 22 2 1 6014.66 5864.86 70.63 o 24 2 1 219.64 247.17 45.90 o 26 2 1 1794.48 1752.98 61.35 o 28 2 1 461.22 460.79 43.26 o 30 2 1 2029.55 2046.33 65.60 o 32 2 1 891.00 753.50 161.27 o 34 2 1 20.56 -9.14 185.41 o 36 2 1 38.66 140.14 130.04 o 38 2 1 730.56 596.04 138.48 o -37 3 1 34.74 -10.66 122.76 o -35 3 1 149.71 160.66 105.50 o -33 3 1 143.26 172.71 104.97 o -31 3 1 19.15 58.18 102.66 o -29 3 1 236.18 298.27 111.68 o -27 3 1 1469.92 1388.29 90.55 o -25 3 1 375.27 315.62 49.53 o -23 3 1 1130.60 1253.45 48.17 o -21 3 1 256.84 337.63 48.43 o -19 3 1 429.20 570.45 50.36 o -17 3 1 241.80 151.30 29.20 o -15 3 1 45.66 20.60 24.72 o -13 3 1 3026.31 3238.16 39.97 o -11 3 1 2492.97 2397.24 48.25 o -9 3 1 2199.22 2221.47 38.77 o -7 3 1 1925.35 2004.93 35.04 o -5 3 1 978.19 1390.63 40.73 o -3 3 1 466.83 439.31 39.12 o -1 3 1 21299.21 19770.80 205.13 o 1 3 1 6181.08 5578.68 120.60 o 3 3 1 741.90 1248.24 59.72 o 5 3 1 31057.40 31523.62 225.81 o 7 3 1 57.59 174.80 68.99 o 9 3 1 12117.08 11761.31 93.60 o 11 3 1 412.75 373.65 31.97 o 13 3 1 4048.74 3912.52 48.59 o 15 3 1 250.16 218.38 30.69 o 17 3 1 180.54 72.01 30.50 o 19 3 1 92.52 109.75 42.48 o 21 3 1 4255.70 4212.50 57.59 o 23 3 1 3200.94 3384.70 53.33 o 25 3 1 330.30 415.64 60.09 o 27 3 1 320.32 260.56 56.18 o 29 3 1 1.08 28.19 39.07 o 31 3 1 497.28 680.05 104.12 o 33 3 1 2657.27 2963.11 256.33 o 35 3 1 109.22 232.32 150.96 o 37 3 1 105.56 22.27 123.64 o -36 4 1 4.60 62.79 155.03 o -34 4 1 412.51 578.31 190.83 o -32 4 1 20.03 -144.03 144.03 o -30 4 1 1216.90 1130.88 94.43 o -28 4 1 121.42 -67.71 67.71 o -26 4 1 4228.19 4027.06 67.64 o -24 4 1 8055.05 7657.06 101.33 o -22 4 1 3902.77 3858.30 49.45 o -20 4 1 12025.93 12404.57 100.91 o -18 4 1 2728.52 3027.94 44.64 o -16 4 1 1515.28 1648.20 36.03 o -14 4 1 3277.84 3738.41 48.78 o -12 4 1 1526.98 1524.53 33.01 o -10 4 1 433.23 303.69 41.06 o -8 4 1 467.24 719.98 33.49 o -6 4 1 1389.95 1223.29 39.53 o -4 4 1 2378.84 2315.31 47.74 o -2 4 1 63.12 404.92 75.10 o 0 4 1 11858.00 11505.75 99.55 o 2 4 1 593.84 822.50 43.54 o 4 4 1 802.42 1005.39 37.68 o 6 4 1 1961.21 2220.24 59.77 o 8 4 1 1234.30 1301.62 56.47 o 10 4 1 3631.28 3072.81 52.73 o 12 4 1 5658.72 5593.59 64.77 o 14 4 1 191.39 380.25 38.89 o 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