#------------------------------------------------------------------------------ #$Date: 2016-04-06 16:56:05 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181897 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/97/2239762.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_2239762 _cell_angle_alpha 90.000 _cell_angle_beta 103.560 _cell_angle_gamma 90.000 _cell_length_a 21.9920 _cell_length_b 11.0750 _cell_length_c 17.6480 _exptl_crystal_F_000 2016.00 _reflns_d_resolution_high 0.8237 _cod_data_source_file hb7238Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' SS in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 647.71 _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 18455.21 19441.32 273.33 o 4 0 0 2782.25 3311.83 96.97 o 6 0 0 21510.47 21951.58 355.98 o 8 0 0 190.72 393.62 81.83 o 10 0 0 106965.13 112551.73 1545.03 o 12 0 0 13081.27 14566.47 324.88 o 14 0 0 1653.34 1500.84 140.35 o 16 0 0 5003.48 4907.18 234.86 o 18 0 0 5212.17 4910.45 250.41 o 20 0 0 740.60 894.45 159.17 o 22 0 0 1357.55 1368.27 182.08 o 24 0 0 2772.01 2775.40 243.87 o 1 1 0 15.69 61.07 6.74 o 3 1 0 27556.95 28061.37 223.15 o 5 1 0 20265.13 20949.51 248.91 o 7 1 0 126964.84 130624.88 998.55 o 9 1 0 7901.75 7461.49 177.42 o 11 1 0 7697.73 7223.22 122.27 o 13 1 0 6554.89 6541.15 163.52 o 15 1 0 69.71 154.69 91.27 o 17 1 0 1887.60 2128.75 123.67 o 19 1 0 2234.76 2447.78 137.00 o 21 1 0 9211.88 8779.74 226.19 o 23 1 0 1762.88 1631.28 151.46 o 25 1 0 730.81 657.49 136.38 o 0 2 0 4155.67 5826.59 95.75 o 2 2 0 69012.30 71767.05 540.70 o 4 2 0 1157.11 1092.69 36.53 o 6 2 0 5.52 74.54 27.32 o 8 2 0 2513.99 2367.15 81.47 o 10 2 0 25450.13 26720.34 290.71 o 12 2 0 4556.49 4868.62 110.02 o 14 2 0 28.28 55.32 60.01 o 16 2 0 6790.04 6749.86 154.16 o 18 2 0 103.37 122.39 102.52 o 20 2 0 93.81 207.18 173.90 o 22 2 0 43.36 7.14 116.89 o 24 2 0 735.08 746.74 143.28 o 1 3 0 16032.88 18720.14 494.48 o 3 3 0 7539.82 7726.73 67.72 o 5 3 0 2333.79 2499.17 49.33 o 7 3 0 4387.31 5128.23 77.35 o 9 3 0 303.35 393.62 39.64 o 11 3 0 165.80 180.90 46.26 o 13 3 0 756.33 808.92 64.84 o 15 3 0 2039.99 2066.15 107.96 o 17 3 0 157.35 144.31 73.81 o 19 3 0 261.31 112.09 79.29 o 21 3 0 176.76 71.02 109.20 o 23 3 0 385.13 410.57 126.63 o 25 3 0 19.19 63.53 126.37 o 0 4 0 61.26 98.61 36.42 o 2 4 0 16595.15 16853.02 150.52 o 4 4 0 3133.45 3118.61 43.15 o 6 4 0 13.04 20.86 26.86 o 8 4 0 69.40 43.92 37.39 o 10 4 0 439.68 348.70 45.77 o 12 4 0 193.79 158.06 51.16 o 14 4 0 1289.75 1321.43 77.25 o 16 4 0 746.35 513.77 90.59 o 18 4 0 84.74 -70.72 118.45 o 20 4 0 1676.39 1682.33 196.78 o 22 4 0 1025.69 1122.62 249.39 o 24 4 0 901.50 755.82 176.76 o 1 5 0 13865.07 15192.87 174.30 o 3 5 0 8406.13 8239.70 146.05 o 5 5 0 23286.25 21581.83 225.01 o 7 5 0 6372.07 6304.73 94.07 o 9 5 0 1028.30 1139.21 58.04 o 11 5 0 504.61 651.47 67.53 o 13 5 0 52.87 22.76 55.35 o 15 5 0 3417.94 3343.09 114.52 o 17 5 0 115.17 36.72 114.84 o 19 5 0 1308.16 1400.56 106.58 o 21 5 0 3000.18 3174.90 258.53 o 23 5 0 612.89 493.25 145.57 o 0 6 0 49177.14 45973.57 644.03 o 2 6 0 26969.56 26867.22 236.11 o 4 6 0 3958.41 4423.25 69.04 o 6 6 0 1442.31 1658.56 44.82 o 8 6 0 9721.95 9983.46 129.82 o 10 6 0 3329.64 3346.19 91.32 o 12 6 0 1821.99 1782.65 75.15 o 14 6 0 1804.18 1804.62 82.55 o 16 6 0 2599.08 2451.77 103.30 o 18 6 0 582.27 563.41 96.15 o 20 6 0 50.26 47.37 97.10 o 22 6 0 405.84 470.44 117.73 o 1 7 0 552.63 450.69 46.86 o 3 7 0 11228.58 11311.17 131.35 o 5 7 0 21709.60 21364.86 401.68 o 7 7 0 6583.74 6001.39 120.86 o 9 7 0 356.45 283.24 50.71 o 11 7 0 115.04 71.03 52.38 o 13 7 0 474.87 534.47 70.24 o 15 7 0 75.78 26.12 97.62 o 17 7 0 293.85 138.02 80.08 o 19 7 0 497.31 601.64 97.12 o 21 7 0 483.97 487.72 102.08 o 0 8 0 7868.94 8092.16 191.90 o 2 8 0 4570.09 4442.80 86.63 o 4 8 0 80.70 142.01 43.63 o 6 8 0 249.25 184.81 45.34 o 8 8 0 515.14 647.25 61.13 o 10 8 0 6423.58 6383.03 123.40 o 12 8 0 455.48 360.37 71.97 o 14 8 0 19.11 -69.22 69.22 o 16 8 0 390.59 314.38 82.80 o 18 8 0 95.24 -35.24 84.21 o 20 8 0 16.89 -53.49 89.60 o 1 9 0 250.70 167.62 46.92 o 3 9 0 1109.32 1308.95 60.53 o 5 9 0 1481.45 1344.85 64.95 o 7 9 0 2691.17 2260.05 78.48 o 9 9 0 1491.56 1622.75 89.02 o 11 9 0 117.41 74.30 63.45 o 13 9 0 26.18 34.40 69.12 o 15 9 0 406.61 425.98 84.35 o 17 9 0 127.04 38.16 86.69 o 19 9 0 11.60 2.04 134.64 o 0 10 0 230.56 166.64 63.04 o 2 10 0 205.68 147.37 51.04 o 4 10 0 11.49 15.02 53.65 o 6 10 0 28.92 44.56 55.28 o 8 10 0 23.25 -23.46 56.95 o 10 10 0 103.53 60.30 64.07 o 12 10 0 27.29 -69.15 69.15 o 14 10 0 52.33 118.74 78.34 o 16 10 0 184.18 274.66 87.97 o 1 11 0 519.54 325.30 53.92 o 3 11 0 119.51 168.25 84.50 o 5 11 0 1264.51 1408.51 104.87 o 7 11 0 139.70 222.49 65.95 o 9 11 0 1275.15 1088.51 113.75 o 11 11 0 222.92 -90.83 90.83 o 13 11 0 435.88 455.94 110.16 o 0 12 0 32.78 -103.11 103.11 o 2 12 0 1257.75 1708.70 150.17 o 4 12 0 394.98 360.07 118.66 o 6 12 0 50.19 38.87 117.43 o 8 12 0 837.44 627.67 125.62 o 10 12 0 2.28 100.25 131.34 o -25 1 1 924.12 1091.72 165.30 o -23 1 1 528.90 415.47 130.91 o -21 1 1 4.20 -99.08 99.08 o -19 1 1 1344.69 1352.68 124.11 o -17 1 1 798.84 828.42 126.84 o -15 1 1 1027.75 1013.89 136.46 o -13 1 1 98.53 129.44 52.65 o -11 1 1 11396.49 13049.24 286.43 o -9 1 1 1902.75 1662.41 57.96 o -7 1 1 70545.35 68835.41 593.76 o -5 1 1 2997.28 2812.33 41.01 o -3 1 1 1562.02 1922.60 24.95 o -1 1 1 26602.66 26782.65 444.24 o 1 1 1 822.27 1010.78 14.45 o 3 1 1 47213.46 47761.33 322.67 o 5 1 1 5447.51 5339.79 77.69 o 7 1 1 5281.47 4803.12 111.48 o 9 1 1 6953.67 7078.92 112.62 o 11 1 1 163.24 375.75 64.63 o 13 1 1 8589.05 9045.69 197.63 o 15 1 1 3041.91 2986.42 127.57 o 17 1 1 8568.98 8176.78 423.70 o 19 1 1 177.81 120.86 103.06 o 21 1 1 998.82 1204.58 129.94 o 23 1 1 71.56 134.46 117.25 o 25 1 1 894.92 882.77 151.44 o -24 2 1 10.40 174.93 116.21 o -22 2 1 17.30 76.94 113.19 o -20 2 1 1.12 -30.45 103.02 o -18 2 1 1344.96 1161.01 132.65 o -16 2 1 4667.98 5190.48 132.97 o -14 2 1 19338.48 18253.38 320.64 o -12 2 1 34428.64 33389.52 359.15 o -10 2 1 57764.27 60299.19 500.43 o -8 2 1 3428.00 3541.93 70.79 o -6 2 1 5971.08 6855.16 67.55 o -4 2 1 143067.25 143759.61 932.35 o -2 2 1 31060.68 30195.10 204.80 o 0 2 1 150229.59 150322.42 2183.33 o 2 2 1 11063.19 13044.72 113.03 o 4 2 1 10036.41 9430.35 97.85 o 6 2 1 7897.86 7108.26 79.21 o 8 2 1 3231.59 3743.45 55.98 o 10 2 1 233.37 342.24 57.81 o 12 2 1 24669.63 23742.99 314.02 o 14 2 1 16927.74 15568.65 207.57 o 16 2 1 2112.42 2286.19 153.23 o 18 2 1 2275.99 2567.77 162.03 o 20 2 1 195.40 358.46 241.41 o 22 2 1 6034.10 5988.75 226.27 o 24 2 1 4956.90 4753.71 209.23 o -25 3 1 258.73 433.94 131.06 o -23 3 1 469.11 545.44 281.30 o -21 3 1 14.67 31.35 120.25 o -19 3 1 3540.67 3599.68 130.32 o -17 3 1 15328.44 14972.06 219.24 o -15 3 1 1364.38 1482.27 82.79 o -13 3 1 175.25 142.54 57.13 o -11 3 1 8815.52 8834.44 129.09 o -9 3 1 95144.28 96734.47 783.88 o -7 3 1 52280.12 49315.23 341.56 o -5 3 1 36344.40 37319.27 258.94 o -3 3 1 190.52 191.53 19.15 o -1 3 1 2554.89 2059.43 51.76 o 1 3 1 100423.91 100104.13 750.03 o 3 3 1 158776.63 160303.17 1193.62 o 5 3 1 1819.57 1923.80 48.84 o 7 3 1 9907.36 8356.73 105.86 o 9 3 1 9883.43 9091.68 211.42 o 11 3 1 2036.64 2287.05 87.62 o 13 3 1 922.45 896.14 108.32 o 15 3 1 3234.22 2936.15 233.50 o 17 3 1 11468.52 10850.73 319.89 o 19 3 1 17046.31 16706.15 309.90 o 21 3 1 3423.29 3647.16 368.87 o 23 3 1 727.22 746.77 131.84 o -24 4 1 103.01 196.35 131.19 o -22 4 1 533.12 715.91 108.07 o -20 4 1 431.57 319.46 95.17 o -18 4 1 299.47 294.59 77.20 o -16 4 1 1712.07 1743.69 93.63 o -14 4 1 15213.77 14838.40 196.43 o -12 4 1 23364.04 22336.35 236.78 o -10 4 1 4096.03 3670.46 90.90 o -8 4 1 328.68 446.09 37.49 o -6 4 1 9833.18 9633.34 87.20 o -4 4 1 93549.73 95851.05 631.23 o -2 4 1 83211.89 81709.37 622.12 o 0 4 1 2902.96 2587.56 55.16 o 2 4 1 141.47 58.32 21.18 o 4 4 1 2603.88 2945.50 53.39 o 6 4 1 128.77 196.83 32.03 o 8 4 1 32133.03 32505.12 289.12 o 10 4 1 1071.00 1152.93 59.67 o 12 4 1 26369.34 25741.11 266.74 o 14 4 1 12920.94 12070.04 200.52 o 16 4 1 5347.56 4804.12 137.19 o 18 4 1 12.13 -76.40 76.40 o 20 4 1 659.16 536.33 123.75 o 22 4 1 2834.10 3144.86 174.12 o 24 4 1 2472.62 2723.50 178.67 o -23 5 1 294.03 193.19 116.49 o -21 5 1 51.17 -29.92 142.14 o -19 5 1 1566.04 1627.50 105.83 o -17 5 1 1479.86 1516.42 141.28 o -15 5 1 263.01 382.44 73.05 o -13 5 1 253.81 245.29 57.30 o -11 5 1 4972.68 4598.44 95.75 o -9 5 1 15451.40 14634.47 245.33 o -7 5 1 45464.41 45980.92 324.23 o -5 5 1 2115.51 1889.35 41.32 o -3 5 1 1452.37 1531.12 39.17 o -1 5 1 11.94 20.88 29.05 o 1 5 1 1907.41 1992.79 45.97 o 3 5 1 12592.50 11846.19 122.40 o 5 5 1 60.77 77.73 29.23 o 7 5 1 5496.88 5865.21 92.36 o 9 5 1 4514.26 4066.70 88.35 o 11 5 1 13.71 40.24 46.83 o 13 5 1 662.79 745.46 67.83 o 15 5 1 18.63 -49.17 65.83 o 17 5 1 3879.26 4059.04 227.04 o 19 5 1 6122.41 5407.37 160.52 o 21 5 1 1462.93 1431.88 118.78 o 23 5 1 108.99 9.29 125.01 o -22 6 1 161.80 62.78 104.40 o -20 6 1 183.45 276.63 90.16 o -18 6 1 1.84 103.18 82.18 o -16 6 1 810.84 661.70 105.72 o -14 6 1 2600.56 2691.04 97.89 o -12 6 1 770.86 775.51 89.14 o -10 6 1 252.91 291.76 72.33 o -8 6 1 27.04 34.95 44.81 o -6 6 1 350.48 382.90 30.00 o -4 6 1 3689.24 3434.68 57.75 o -2 6 1 2469.76 2290.46 56.30 o 0 6 1 11542.64 11905.39 152.95 o 2 6 1 1723.97 1659.78 52.71 o 4 6 1 5032.71 4800.76 79.21 o 6 6 1 6021.56 6487.11 98.24 o 8 6 1 848.61 800.55 49.67 o 10 6 1 5229.71 5057.36 155.08 o 12 6 1 764.21 803.81 65.18 o 14 6 1 905.44 913.83 87.73 o 16 6 1 446.76 506.06 77.58 o 18 6 1 1.56 -77.46 81.18 o 20 6 1 0.56 96.89 97.45 o 22 6 1 4.18 -93.82 93.82 o -21 7 1 763.79 491.03 103.67 o -19 7 1 170.65 162.92 99.22 o -17 7 1 19.18 148.30 73.39 o -15 7 1 589.25 486.81 76.68 o -13 7 1 696.05 573.55 67.83 o -11 7 1 131.13 73.00 53.51 o -9 7 1 121.52 95.93 46.63 o -7 7 1 56.18 89.82 57.04 o -5 7 1 100.70 48.66 31.41 o -3 7 1 227.85 112.99 48.31 o -1 7 1 2036.74 1807.28 71.09 o 1 7 1 1313.89 1442.69 57.18 o 3 7 1 67.93 7.58 42.38 o 5 7 1 31.30 6.82 37.30 o 7 7 1 303.80 310.88 46.86 o 9 7 1 3.61 -46.68 46.68 o 11 7 1 169.00 221.30 58.17 o 13 7 1 26.61 -58.53 58.53 o 15 7 1 80.69 194.33 72.71 o 17 7 1 78.97 134.24 86.28 o 19 7 1 80.44 16.09 95.35 o 21 7 1 112.11 165.19 99.72 o -20 8 1 29.67 -24.11 96.23 o -18 8 1 0.06 -106.91 118.36 o -16 8 1 245.31 178.62 80.77 o -14 8 1 889.03 971.13 112.88 o -12 8 1 479.27 476.13 64.33 o -10 8 1 2477.96 2227.90 89.88 o -8 8 1 6572.03 6008.14 225.07 o -6 8 1 2672.50 2306.00 75.21 o -4 8 1 801.24 967.00 56.26 o -2 8 1 3307.70 3517.19 69.75 o 0 8 1 2679.47 2710.52 71.88 o 2 8 1 190.61 113.30 41.57 o 4 8 1 953.64 1013.56 54.52 o 6 8 1 511.12 534.50 53.65 o 8 8 1 35.17 -13.97 46.50 o 10 8 1 1345.96 924.67 96.82 o 12 8 1 952.65 1048.51 75.25 o 14 8 1 1992.60 2123.17 93.52 o 16 8 1 440.25 545.62 81.95 o 18 8 1 556.05 582.69 93.55 o 20 8 1 1158.84 1124.21 120.02 o -19 9 1 247.99 294.47 95.67 o -17 9 1 363.86 447.72 91.28 o -15 9 1 453.33 302.29 78.49 o -13 9 1 141.08 94.00 67.52 o -11 9 1 300.62 144.73 63.34 o -9 9 1 6273.43 6467.26 122.76 o -7 9 1 4934.02 5475.16 110.90 o -5 9 1 3844.61 3532.20 142.19 o -3 9 1 408.33 275.56 51.89 o -1 9 1 2214.53 2075.14 63.50 o 1 9 1 4597.41 4983.46 95.73 o 3 9 1 382.14 611.81 57.79 o 5 9 1 1700.74 1606.80 67.95 o 7 9 1 709.71 986.36 64.01 o 9 9 1 203.90 229.93 57.63 o 11 9 1 484.56 570.12 70.97 o 13 9 1 1108.81 968.16 81.15 o 15 9 1 653.84 692.12 84.94 o 17 9 1 1676.74 1800.83 111.56 o -16 10 1 167.51 205.87 109.66 o -14 10 1 236.34 435.14 144.23 o -12 10 1 2213.04 2269.40 118.70 o -10 10 1 72.10 58.40 64.38 o -8 10 1 256.73 208.11 60.04 o -6 10 1 1015.30 1180.83 137.25 o -4 10 1 297.96 432.15 127.51 o -2 10 1 6083.67 6606.16 115.83 o 0 10 1 142.33 99.83 45.12 o 2 10 1 17.31 -48.03 48.03 o 4 10 1 384.16 315.47 57.10 o 6 10 1 157.78 212.98 58.14 o 8 10 1 17.17 107.41 59.06 o 10 10 1 9.86 46.33 65.28 o 12 10 1 521.02 738.25 79.04 o 14 10 1 1063.37 1088.84 91.96 o 16 10 1 531.01 489.22 95.63 o -15 11 1 71.49 -17.84 153.03 o -13 11 1 332.34 336.98 186.17 o -11 11 1 72.15 -27.24 85.92 o -9 11 1 1935.15 2227.19 114.67 o -7 11 1 2317.25 2607.36 226.27 o -5 11 1 865.79 850.64 134.41 o -3 11 1 562.63 621.58 104.13 o -1 11 1 11.00 -14.98 54.79 o 1 11 1 272.88 427.90 76.47 o 3 11 1 146.57 196.24 82.01 o 5 11 1 87.90 207.00 74.74 o 7 11 1 1.05 -60.79 75.80 o 9 11 1 1.89 -77.06 77.06 o 11 11 1 2.40 -78.88 78.88 o 13 11 1 3.21 36.11 91.36 o -10 12 1 11.18 49.98 100.81 o -8 12 1 186.47 94.84 94.35 o -6 12 1 458.79 632.08 95.09 o -4 12 1 115.41 160.47 94.71 o -2 12 1 47.48 66.78 79.50 o 0 12 1 72.09 162.93 118.86 o 2 12 1 282.30 297.06 110.89 o 4 12 1 7.37 89.54 154.26 o 6 12 1 98.27 150.14 206.84 o 8 12 1 76.12 -15.14 121.93 o 10 12 1 6.81 -66.29 127.25 o -5 13 1 27.02 67.51 127.66 o -3 13 1 0.45 -1.64 127.66 o -1 13 1 33.75 -120.30 120.30 o -26 0 2 2626.78 3264.77 261.46 o -24 0 2 2157.51 2763.13 239.36 o -22 0 2 4.38 108.84 148.53 o -20 0 2 807.97 680.86 155.08 o -18 0 2 9604.33 8944.88 302.38 o -16 0 2 59631.40 59908.28 939.05 o -14 0 2 61306.97 61497.09 938.64 o -12 0 2 45.83 127.63 57.44 o -10 0 2 19685.91 20470.75 517.19 o -8 0 2 11505.33 11805.27 129.41 o -6 0 2 18842.50 18970.78 169.58 o -4 0 2 22865.71 22608.50 184.65 o -2 0 2 62843.86 62293.49 477.65 o 0 0 2 1195.30 1440.22 48.28 o 2 0 2 15752.75 18327.90 185.89 o 4 0 2 9156.73 9113.86 153.44 o 6 0 2 4573.63 5003.34 153.85 o 8 0 2 94701.93 89823.95 1239.38 o 10 0 2 115116.41 114671.24 1575.31 o 12 0 2 60729.74 61420.16 926.77 o 14 0 2 13402.90 13714.98 337.97 o 16 0 2 1655.34 1665.32 175.53 o 18 0 2 12912.85 12331.58 368.25 o 20 0 2 7762.16 8360.99 328.97 o 22 0 2 3810.16 4371.58 262.28 o 24 0 2 202.98 229.54 191.49 o -25 1 2 59.25 96.64 131.14 o -23 1 2 2846.15 3169.61 166.14 o -21 1 2 6506.98 6711.76 203.11 o -19 1 2 7698.33 7849.10 209.46 o -17 1 2 714.08 660.18 98.22 o -15 1 2 554.79 493.46 70.60 o -13 1 2 12716.20 13323.74 303.91 o -11 1 2 39464.01 38241.32 511.50 o -9 1 2 83581.78 85370.47 698.13 o -7 1 2 11842.28 11484.11 104.31 o -5 1 2 44275.68 46117.53 426.58 o -3 1 2 2332.53 2414.41 27.32 o -1 1 2 22003.98 21359.01 170.68 o 1 1 2 4289.33 4955.59 54.39 o 3 1 2 649.41 950.02 30.72 o 5 1 2 126683.22 127475.12 1446.79 o 7 1 2 23764.91 23978.54 349.01 o 9 1 2 4460.71 5213.38 138.30 o 11 1 2 188.99 181.94 63.24 o 13 1 2 5075.32 4032.91 146.74 o 15 1 2 40792.50 41279.52 1073.66 o 17 1 2 13155.35 14595.52 393.21 o 19 1 2 3614.17 3707.96 179.01 o 21 1 2 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