#------------------------------------------------------------------------------ #$Date: 2017-08-25 08:57:40 +0300 (Fri, 25 Aug 2017) $ #$Revision: 199942 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/08/2020857.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_2020857 _cell_angle_alpha 90.000 _cell_angle_beta 111.471 _cell_angle_gamma 90.000 _cell_length_a 16.5596 _cell_length_b 13.3834 _cell_length_c 13.3018 _exptl_crystal_F_000 1712.00 _reflns_d_resolution_high 0.7693 _cod_data_source_file eg3225Isup2.hkl _cod_data_source_block I _shelx_title ' t in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 403.97 _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 6 0 0 10566.55 11756.03 510.84 o 8 0 0 143750.77 155026.47 3743.04 o 10 0 0 5474.50 5696.40 102.92 o 12 0 0 44939.82 42548.02 558.66 o 14 0 0 4086.54 4265.92 64.85 o 16 0 0 10307.49 10536.92 147.99 o 18 0 0 2871.87 2755.82 42.76 o 20 0 0 5976.17 5941.16 405.06 o 3 1 0 87347.76 93754.66 868.93 o 5 1 0 74596.02 79109.50 874.68 o 7 1 0 141558.70 151633.08 1720.28 o 9 1 0 34892.01 35878.30 410.30 o 11 1 0 44945.98 43818.78 446.31 o 13 1 0 6747.61 6851.28 76.39 o 15 1 0 17690.21 17989.20 172.15 o 17 1 0 33.59 29.08 4.81 o 19 1 0 14064.11 14143.68 129.41 o 2 2 0 344.55 301.82 8.99 o 4 2 0 130721.38 138164.02 2046.94 o 6 2 0 6125.76 6054.62 63.47 o 8 2 0 25794.80 23987.44 299.40 o 10 2 0 11299.43 11540.54 120.66 o 12 2 0 26202.84 25802.71 264.79 o 14 2 0 3316.51 3637.01 49.11 o 16 2 0 5884.06 6008.48 58.43 o 18 2 0 3921.86 4188.75 50.21 o 1 3 0 16456.31 16174.86 131.02 o 3 3 0 31974.08 31475.83 361.43 o 5 3 0 59234.53 58439.86 596.96 o 7 3 0 55623.07 56177.65 573.03 o 9 3 0 1493.68 1752.25 50.53 o 11 3 0 19721.47 19645.65 202.27 o 13 3 0 2697.15 2880.37 32.35 o 15 3 0 40214.83 38292.68 392.15 o 17 3 0 49.90 89.39 8.12 o 19 3 0 3846.10 4027.01 75.55 o 0 4 0 81600.64 81175.88 921.78 o 2 4 0 9415.29 9471.47 89.16 o 4 4 0 82889.52 83898.30 958.67 o 6 4 0 20970.68 21184.17 217.46 o 8 4 0 42356.02 42139.25 428.04 o 10 4 0 4652.97 5001.60 49.88 o 12 4 0 11253.52 11518.79 110.55 o 14 4 0 12240.95 12435.62 120.36 o 16 4 0 5115.45 5430.73 62.79 o 18 4 0 4551.98 4660.43 55.57 o 1 5 0 20000.81 18840.50 162.54 o 3 5 0 56030.66 56079.02 571.93 o 5 5 0 35276.68 36027.57 411.24 o 7 5 0 44383.66 43785.83 578.49 o 9 5 0 7027.07 7373.14 77.01 o 11 5 0 35098.18 33940.85 314.98 o 13 5 0 2277.24 2337.44 26.64 o 15 5 0 27640.76 26702.13 251.11 o 17 5 0 16.75 35.50 7.95 o 19 5 0 9406.15 9501.04 248.35 o 0 6 0 163193.78 171144.09 2236.71 o 2 6 0 14049.74 14651.63 137.05 o 4 6 0 52868.18 53145.36 703.68 o 6 6 0 9.96 53.63 14.11 o 8 6 0 48047.32 45508.90 732.53 o 10 6 0 16149.94 16344.03 327.78 o 12 6 0 9262.68 9429.83 90.76 o 14 6 0 3674.61 3759.68 40.10 o 16 6 0 7196.50 7260.61 116.05 o 18 6 0 3763.22 3672.23 117.41 o 1 7 0 37181.15 36962.61 345.00 o 3 7 0 36341.32 35286.30 303.26 o 5 7 0 11413.85 11182.43 182.81 o 7 7 0 36290.91 34945.16 974.15 o 9 7 0 20349.81 19815.45 327.10 o 11 7 0 19778.52 19282.50 569.06 o 13 7 0 361.56 377.27 23.44 o 15 7 0 15439.19 15244.41 372.09 o 17 7 0 1348.15 1474.72 66.39 o 0 8 0 66790.73 69742.88 922.59 o 2 8 0 941.73 1277.39 17.59 o 4 8 0 41600.61 39813.84 404.29 o 6 8 0 3109.17 3108.47 61.51 o 8 8 0 18764.88 18895.15 377.95 o 10 8 0 10349.55 10728.95 186.14 o 12 8 0 10018.32 10242.80 180.44 o 14 8 0 8305.16 8197.23 212.88 o 16 8 0 8114.49 8415.63 222.70 o 1 9 0 2647.15 2557.53 27.53 o 3 9 0 4386.23 4211.86 38.94 o 5 9 0 6950.00 6601.90 257.11 o 7 9 0 25148.05 25038.42 337.28 o 9 9 0 1158.28 950.88 33.20 o 11 9 0 15423.13 15110.01 257.33 o 13 9 0 2441.79 2534.09 166.82 o 15 9 0 11110.56 10817.61 275.70 o 17 9 0 1972.97 2272.16 120.11 o 0 10 0 26767.68 25983.15 419.20 o 2 10 0 1704.96 1790.27 22.39 o 4 10 0 25496.84 24161.46 330.32 o 6 10 0 4651.62 4770.24 74.50 o 8 10 0 13118.44 13119.74 223.30 o 10 10 0 2148.79 2347.08 62.20 o 12 10 0 8566.05 9043.08 196.60 o 14 10 0 4624.27 4574.84 135.89 o 16 10 0 2370.17 2586.47 106.00 o 1 11 0 40600.68 38502.84 437.17 o 3 11 0 6954.14 7042.26 168.49 o 5 11 0 8487.73 8667.68 120.18 o 7 11 0 21321.50 21377.66 436.90 o 9 11 0 3139.02 3353.34 70.51 o 11 11 0 17512.14 17824.62 383.35 o 13 11 0 901.48 974.43 53.66 o 15 11 0 11862.46 12398.65 324.04 o 0 12 0 50126.07 48033.38 770.66 o 2 12 0 5049.66 5242.09 64.40 o 4 12 0 25171.49 24969.70 331.79 o 6 12 0 3112.95 3081.81 54.60 o 8 12 0 35784.84 34999.29 572.57 o 10 12 0 3125.51 3262.86 73.46 o 12 12 0 15407.30 15398.05 379.00 o 14 12 0 1701.38 1904.49 86.18 o 1 13 0 21051.08 20465.75 269.06 o 3 13 0 16026.75 15724.36 163.13 o 5 13 0 24703.65 24001.66 301.90 o 7 13 0 12747.57 13233.43 226.97 o 9 13 0 4109.22 4338.46 148.59 o 11 13 0 9500.32 9484.36 245.59 o 13 13 0 1281.02 1514.17 81.92 o 0 14 0 19937.80 19556.63 261.54 o 2 14 0 2512.72 2464.66 29.40 o 4 14 0 16326.49 16176.06 192.57 o 6 14 0 997.45 886.53 32.96 o 8 14 0 12764.74 12527.87 254.66 o 10 14 0 905.06 902.39 53.66 o 1 15 0 6060.74 6105.56 55.56 o 3 15 0 10263.50 10526.79 128.31 o 5 15 0 6682.36 6456.95 120.25 o 7 15 0 10486.56 10589.28 267.04 o 9 15 0 1779.51 1831.12 74.88 o 0 16 0 4493.19 4272.13 65.59 o 2 16 0 654.69 674.41 17.18 o 4 16 0 13957.12 13433.55 161.09 o 6 16 0 1669.88 1573.14 45.92 o 1 17 0 5006.34 5162.47 79.25 o 3 17 0 5786.88 5778.65 92.78 o -19 1 1 113.80 125.45 13.99 o -17 1 1 18.90 23.34 5.00 o -15 1 1 908.15 1001.57 15.75 o -13 1 1 1342.26 1461.11 18.37 o -11 1 1 274.33 346.67 9.89 o -9 1 1 57.27 67.19 6.93 o -7 1 1 2998.84 3078.26 34.80 o -5 1 1 32550.93 33318.41 455.19 o -3 1 1 2942.08 2874.06 35.39 o 1 1 1 108.66 43.79 10.32 o 3 1 1 26771.54 26707.22 232.11 o 5 1 1 536.23 481.14 7.27 o 7 1 1 1924.94 1834.77 22.52 o 9 1 1 182.72 203.98 8.23 o 11 1 1 3542.54 3720.31 97.16 o 13 1 1 203.64 187.98 9.39 o 15 1 1 935.48 953.99 19.12 o 17 1 1 243.64 205.50 16.60 o 19 1 1 630.21 694.07 20.19 o -20 2 1 477.25 578.07 20.21 o -18 2 1 34.61 36.28 5.65 o -16 2 1 2710.62 2558.10 29.34 o -14 2 1 738.56 735.12 12.58 o -12 2 1 181.30 269.25 9.89 o -10 2 1 547.41 591.17 9.99 o -8 2 1 439.26 327.82 7.84 o -6 2 1 8803.24 9672.41 100.04 o -4 2 1 5052.02 4816.82 51.94 o -2 2 1 16801.49 16534.07 172.19 o 0 2 1 6527.99 6065.92 64.29 o 2 2 1 16201.93 16121.09 151.15 o 4 2 1 17060.34 17604.95 164.39 o 6 2 1 15436.70 16302.68 141.09 o 8 2 1 14005.91 14728.01 152.93 o 10 2 1 442.04 474.54 13.25 o 12 2 1 7235.10 7526.27 81.77 o 14 2 1 14.04 12.79 5.01 o 16 2 1 200.61 194.29 17.73 o 18 2 1 142.84 152.06 14.06 o -19 3 1 38.82 49.75 6.68 o -17 3 1 492.14 450.74 11.81 o -15 3 1 10.55 41.41 7.95 o -13 3 1 2311.20 2270.72 27.02 o -11 3 1 540.13 585.67 10.52 o -9 3 1 923.54 1031.93 14.67 o -7 3 1 1358.64 1344.58 16.69 o -5 3 1 11374.88 11484.44 117.42 o -3 3 1 347.07 403.87 7.76 o -1 3 1 2249.67 2193.79 22.59 o 1 3 1 17274.46 17210.51 216.18 o 3 3 1 1888.87 1898.35 23.81 o 5 3 1 160.40 200.34 6.20 o 7 3 1 339.88 414.67 8.80 o 9 3 1 431.36 555.58 9.53 o 11 3 1 1583.23 1648.26 22.21 o 13 3 1 19.83 41.70 4.54 o 15 3 1 14.54 140.75 12.60 o 17 3 1 168.58 196.79 10.56 o 19 3 1 39.73 60.53 10.73 o -18 4 1 373.51 327.35 13.81 o -16 4 1 243.01 262.86 10.38 o -14 4 1 3357.28 3211.85 35.64 o -12 4 1 8311.07 8236.34 74.77 o -10 4 1 299.74 306.03 6.90 o -8 4 1 631.95 647.46 11.31 o -6 4 1 432.56 461.89 9.17 o -4 4 1 2909.16 3387.77 41.61 o -2 4 1 653.58 615.70 8.03 o 0 4 1 2501.11 2966.31 29.73 o 2 4 1 3244.34 3000.97 32.86 o 4 4 1 9716.29 9273.63 108.56 o 6 4 1 441.16 430.70 9.25 o 8 4 1 4541.67 4988.38 49.05 o 10 4 1 452.54 520.52 11.99 o 12 4 1 583.68 681.01 12.88 o 14 4 1 44.44 93.61 8.84 o 16 4 1 6.95 4.14 4.28 o 18 4 1 103.70 96.53 11.10 o -19 5 1 221.80 231.70 21.07 o -17 5 1 529.46 515.91 12.82 o -15 5 1 1091.66 1192.63 16.92 o -13 5 1 1092.59 1120.41 15.94 o -11 5 1 78.02 124.72 6.23 o -9 5 1 8305.23 8254.36 162.78 o -7 5 1 3414.77 3805.53 46.77 o -5 5 1 1442.48 1866.24 24.06 o -3 5 1 20621.22 21845.52 191.71 o -1 5 1 4991.84 5449.83 52.12 o 1 5 1 191.76 323.43 7.91 o 3 5 1 967.13 909.22 15.18 o 5 5 1 1921.41 2432.07 32.89 o 7 5 1 148.26 199.93 10.19 o 9 5 1 213.21 232.46 5.24 o 11 5 1 806.25 910.69 13.00 o 13 5 1 72.87 78.00 6.46 o 15 5 1 903.89 901.38 15.95 o 17 5 1 53.73 47.04 6.56 o -18 6 1 20.08 30.48 8.36 o -16 6 1 44.75 104.69 8.72 o -14 6 1 5.95 17.05 3.42 o -12 6 1 197.32 233.31 11.83 o -10 6 1 7.29 42.86 5.01 o -8 6 1 399.89 492.42 24.71 o -6 6 1 232.44 165.50 7.06 o -4 6 1 828.41 1045.76 14.73 o -2 6 1 13164.69 13520.31 126.98 o 0 6 1 1247.46 1654.50 16.76 o 2 6 1 3896.28 4508.94 40.65 o 4 6 1 894.63 1060.70 20.60 o 6 6 1 66.15 125.84 9.48 o 8 6 1 1754.60 1781.68 28.09 o 10 6 1 562.47 626.49 23.96 o 12 6 1 2.27 14.37 3.91 o 14 6 1 100.22 158.14 9.98 o 16 6 1 0.63 15.20 5.12 o 18 6 1 40.85 50.81 21.17 o -17 7 1 264.07 239.39 12.68 o -15 7 1 34.46 79.37 14.24 o -13 7 1 884.42 868.16 28.95 o -11 7 1 5597.98 5554.97 144.62 o -9 7 1 6241.69 6299.97 151.87 o -7 7 1 4746.66 5371.14 73.46 o -5 7 1 296.61 424.01 8.49 o -3 7 1 351.28 314.49 5.58 o -1 7 1 572.15 677.47 9.93 o 1 7 1 784.78 820.30 10.00 o 3 7 1 12541.70 13603.31 142.76 o 5 7 1 429.13 523.46 12.71 o 7 7 1 200.84 263.66 11.46 o 9 7 1 294.31 290.67 15.72 o 11 7 1 1318.25 1397.02 41.02 o 13 7 1 45.66 56.53 11.45 o 15 7 1 63.27 208.90 36.70 o 17 7 1 58.74 74.81 21.17 o -18 8 1 82.97 90.70 16.88 o -16 8 1 2383.95 2353.51 86.22 o -14 8 1 193.05 182.33 22.44 o -12 8 1 717.35 733.14 29.96 o -10 8 1 1248.24 1128.86 46.62 o -8 8 1 1631.75 1751.22 40.98 o -6 8 1 1114.18 1172.59 19.37 o -4 8 1 325.97 347.41 9.06 o -2 8 1 6397.75 6534.41 63.84 o 0 8 1 219.09 154.95 6.26 o 2 8 1 977.05 957.58 11.43 o 4 8 1 185.55 181.02 10.60 o 6 8 1 860.58 881.15 18.00 o 8 8 1 2330.57 2063.83 46.49 o 10 8 1 4303.22 4321.73 85.10 o 12 8 1 1374.73 1295.54 38.96 o 14 8 1 37.58 66.34 18.35 o 16 8 1 154.25 201.85 40.93 o -17 9 1 25.65 46.58 21.17 o -15 9 1 1.61 45.17 16.94 o -13 9 1 97.07 91.31 12.98 o -11 9 1 2043.42 1848.82 49.47 o -9 9 1 708.26 598.78 33.89 o -7 9 1 690.59 657.15 23.45 o -5 9 1 63.50 111.73 6.96 o -3 9 1 34.72 26.86 4.07 o -1 9 1 1354.34 1507.17 19.57 o 1 9 1 759.87 798.33 10.52 o 3 9 1 2129.05 2309.78 25.52 o 5 9 1 1192.67 1177.73 24.74 o 7 9 1 149.78 177.36 14.11 o 9 9 1 65.76 46.93 8.47 o 11 9 1 278.74 300.17 24.44 o 13 9 1 1752.03 1680.10 67.83 o 15 9 1 831.60 845.87 55.07 o -16 10 1 25.22 28.23 21.17 o -14 10 1 218.71 227.27 35.29 o -12 10 1 13.67 42.79 29.64 o -10 10 1 274.28 252.09 20.96 o -8 10 1 363.01 355.78 31.06 o -6 10 1 806.51 848.51 14.78 o -4 10 1 8447.39 8767.41 105.69 o -2 10 1 1195.66 1171.56 19.94 o 0 10 1 2259.30 2436.92 26.83 o 2 10 1 244.96 244.80 7.59 o 4 10 1 1894.60 2014.23 35.64 o 6 10 1 817.04 819.99 21.46 o 8 10 1 641.07 721.33 27.57 o 10 10 1 860.70 757.30 29.96 o 12 10 1 1598.84 1463.76 62.17 o 14 10 1 103.52 70.58 21.17 o -15 11 1 186.84 204.68 43.76 o -13 11 1 124.62 151.03 33.88 o -11 11 1 313.10 340.04 25.44 o -9 11 1 1.32 19.29 16.94 o -7 11 1 4328.68 4070.33 338.44 o -5 11 1 14.49 5.65 7.06 o -3 11 1 3836.51 3938.96 41.69 o -1 11 1 19.25 37.56 5.17 o 1 11 1 23.54 14.25 3.82 o 3 11 1 12811.42 12516.49 119.09 o 5 11 1 3445.09 3461.49 55.83 o 7 11 1 1325.99 1292.98 36.45 o 9 11 1 1699.26 1604.93 37.59 o 11 11 1 1951.14 1842.83 72.07 o 13 11 1 2756.66 2632.50 93.31 o -14 12 1 1160.58 1083.30 60.73 o -12 12 1 1386.38 1373.09 62.16 o -10 12 1 1878.05 1771.41 47.96 o -8 12 1 13.83 33.87 10.98 o -6 12 1 1611.77 1522.96 29.56 o -4 12 1 566.33 651.98 16.34 o -2 12 1 3264.50 3387.99 34.32 o 0 12 1 3158.85 3162.84 35.34 o 2 12 1 3646.00 3813.23 40.99 o 4 12 1 2.27 16.83 3.57 o 6 12 1 134.58 155.01 19.44 o 8 12 1 333.95 367.76 22.33 o 10 12 1 4.75 4.23 14.11 o 12 12 1 982.74 1012.59 57.90 o -13 13 1 415.12 385.41 45.18 o -11 13 1 642.38 588.79 45.18 o -9 13 1 454.47 448.16 83.30 o -7 13 1 1106.57 1005.71 33.96 o -5 13 1 2939.76 2703.25 45.07 o -3 13 1 552.84 604.44 11.49 o -1 13 1 627.34 607.05 17.95 o 1 13 1 210.24 232.43 13.93 o 3 13 1 1187.07 1197.09 23.01 o 5 13 1 961.35 939.90 31.45 o 7 13 1 1737.29 1775.83 41.24 o 9 13 1 511.00 535.10 42.36 o 11 13 1 318.43 406.57 43.76 o -12 14 1 258.38 306.73 31.89 o -10 14 1 798.49 827.23 34.44 o -8 14 1 476.83 485.69 24.15 o -6 14 1 3007.99 3003.62 43.01 o -4 14 1 24.67 21.08 8.40 o -2 14 1 2011.43 2072.68 25.52 o 0 14 1 40.53 30.42 5.58 o 2 14 1 724.45 793.41 14.39 o 4 14 1 42.50 55.42 7.43 o 6 14 1 336.62 288.07 26.30 o 8 14 1 1110.52 1151.10 55.08 o 10 14 1 339.80 417.86 43.76 o -9 15 1 434.11 475.25 29.90 o -7 15 1 310.34 291.26 21.99 o -5 15 1 86.92 71.54 8.76 o -3 15 1 753.24 713.55 14.52 o -1 15 1 449.16 441.35 12.08 o 1 15 1 1549.51 1638.46 24.21 o 3 15 1 1832.48 1753.88 30.05 o 5 15 1 999.45 1033.77 36.91 o 7 15 1 1243.15 1324.91 60.74 o 9 15 1 2.65 -16.94 16.94 o -8 16 1 6.23 -3.53 17.64 o -6 16 1 3192.11 3190.88 57.95 o -4 16 1 31.57 15.71 9.17 o -2 16 1 2032.06 1984.82 25.88 o 0 16 1 58.25 41.42 5.70 o 2 16 1 1298.28 1294.97 20.90 o 4 16 1 381.11 388.32 35.29 o 6 16 1 18.37 1.41 16.94 o -3 17 1 1187.35 1197.64 33.82 o -1 17 1 1795.12 1873.99 38.81 o 1 17 1 3.06 10.95 9.42 o 3 17 1 108.14 93.13 11.82 o -20 0 2 9205.80 9304.16 180.26 o -18 0 2 920.36 787.53 20.44 o -16 0 2 10406.07 10973.13 132.95 o -14 0 2 1679.55 1705.72 27.72 o -12 0 2 31057.26 29819.02 306.09 o -10 0 2 2780.97 2768.61 50.89 o -8 0 2 92507.34 97514.42 1575.47 o -6 0 2 3630.23 3517.94 83.12 o -4 0 2 275.62 242.35 6.21 o -2 0 2 23776.98 21552.71 1040.58 o 0 0 2 87427.01 86969.41 3484.46 o 2 0 2 28171.78 28544.68 327.43 o 4 0 2 6492.33 6012.96 112.60 o 6 0 2 29449.56 28242.53 324.39 o 8 0 2 602.26 594.24 14.89 o 10 0 2 6376.60 6470.07 91.00 o 12 0 2 3720.38 3827.73 72.08 o 14 0 2 10765.69 11479.60 195.12 o 16 0 2 218.03 226.04 16.92 o 18 0 2 10453.12 10229.47 146.76 o -19 1 2 9628.62 9529.01 84.33 o -17 1 2 4102.04 4183.71 41.05 o -15 1 2 9214.72 9901.15 84.91 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