#------------------------------------------------------------------------------ #$Date: 2018-01-26 10:11:54 +0200 (Fri, 26 Jan 2018) $ #$Revision: 205703 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/09/2020978.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_2020978 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 17.6827 _cell_length_b 17.6827 _cell_length_c 16.4925 _exptl_crystal_F_000 2124.00 _reflns_d_resolution_high 0.8016 _cod_data_source_file eg3230VIsup7.hkl _cod_data_source_block VI _shelx_title ' mh57_4 in R-3' _shelx_refln_list_code 4 _shelx_f_calc_maximum 226.19 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+2/3, -z+2/3' 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 -1 2 0 38.81 90.23 5.92 o -2 4 0 29192.23 29461.73 124.99 o -4 5 0 1932.14 2005.61 28.82 o -1 5 0 1185.77 1388.03 28.73 o 0 6 0 7671.38 7831.47 191.52 o -5 7 0 4514.49 4780.21 119.58 o -2 7 0 3745.53 4258.00 84.07 o -7 8 0 5497.47 4562.20 122.82 o -4 8 0 1713.61 1540.35 21.59 o -1 8 0 9586.79 8835.19 149.67 o -6 9 0 16725.02 17734.52 234.08 o -3 9 0 6954.17 6265.71 228.46 o 0 9 0 3042.66 2672.53 42.92 o -8 10 0 1059.43 1191.85 11.50 o -2 10 0 1015.20 1136.13 27.74 o -10 11 0 495.63 463.08 8.74 o -7 11 0 250.34 229.41 5.08 o -4 11 0 111.03 325.44 91.67 o -1 11 0 1088.20 1030.39 20.14 o -9 12 0 2251.74 2277.78 46.71 o -6 12 0 22.29 163.81 10.35 o -3 12 0 6.08 19.37 3.34 o 0 12 0 27.44 50.45 6.34 o -11 13 0 26469.27 27032.10 614.39 o -8 13 0 2581.01 2360.81 61.42 o -5 13 0 300.80 285.56 4.58 o -2 13 0 34065.18 39116.43 827.32 o -13 14 0 4671.01 4593.48 155.71 o -10 14 0 559.48 559.41 16.07 o -7 14 0 1751.40 1763.71 34.92 o -4 14 0 537.51 527.24 14.68 o -1 14 0 1247.70 1183.83 31.22 o -12 15 0 461.36 454.45 9.15 o -9 15 0 468.86 529.62 12.47 o -6 15 0 7391.03 7401.34 139.66 o -3 15 0 1080.73 1056.73 18.55 o 0 15 0 3588.98 3639.34 61.39 o -14 16 0 237.47 266.53 7.37 o -11 16 0 909.94 794.31 13.66 o -8 16 0 11884.09 12007.27 187.61 o -5 16 0 899.36 753.66 11.06 o -2 16 0 681.98 760.57 33.45 o -16 17 0 247.81 279.54 10.26 o -13 17 0 1702.97 1905.97 28.68 o -10 17 0 1236.41 1292.04 22.58 o -7 17 0 116.10 89.19 4.07 o -4 17 0 3894.46 4011.10 96.99 o -1 17 0 3205.57 3447.05 18.24 o -15 18 0 1463.31 1462.49 27.94 o -12 18 0 3787.20 3666.28 72.05 o -9 18 0 733.30 788.72 16.23 o -6 18 0 1136.29 1062.06 20.15 o -3 18 0 130.84 127.60 7.29 o 0 18 0 1958.95 1954.97 70.55 o -17 19 0 694.01 643.29 23.97 o -14 19 0 311.67 333.39 10.69 o -11 19 0 2224.94 1886.40 34.27 o -8 19 0 8.45 60.31 4.02 o -5 19 0 1386.90 1336.80 37.20 o -2 19 0 853.97 798.08 18.20 o -16 20 0 425.60 396.29 12.61 o -13 20 0 524.93 504.37 13.31 o -10 20 0 52.87 69.32 4.59 o -7 20 0 926.64 984.70 27.50 o -4 20 0 260.25 269.18 8.24 o -15 21 0 224.46 243.64 9.23 o -12 21 0 2426.43 2325.86 32.14 o -9 21 0 730.88 849.58 17.21 o -6 21 0 1652.32 1683.87 68.78 o -11 22 0 17.02 31.13 5.32 o -1 1 1 29753.29 35917.43 509.95 o -3 2 1 6043.03 6051.61 117.14 o 0 2 1 818.96 924.02 16.52 o -5 3 1 294.67 314.36 5.74 o -2 3 1 287.55 257.07 8.17 o 1 3 1 2960.08 2521.48 54.59 o -7 4 1 1243.81 1218.26 30.62 o -4 4 1 31779.19 27903.27 119.06 o -1 4 1 18373.01 17713.92 596.36 o 2 4 1 20557.82 20539.89 772.84 o -9 5 1 12335.67 12323.84 232.02 o -6 5 1 5551.83 5588.91 141.98 o -3 5 1 6405.60 6396.75 101.41 o 0 5 1 2212.11 2794.52 86.24 o -11 6 1 5895.27 6748.32 131.59 o -8 6 1 14060.54 15229.95 592.68 o -5 6 1 9584.96 9091.14 138.15 o -2 6 1 7.91 35.71 3.41 o 1 6 1 12376.71 13391.21 274.58 o 4 6 1 22624.23 24564.75 594.81 o -13 7 1 1639.58 1383.25 27.13 o -10 7 1 13426.97 13660.50 329.44 o -7 7 1 3741.80 3773.53 72.65 o -4 7 1 11061.01 11546.88 230.60 o -1 7 1 10445.97 9451.49 191.25 o 2 7 1 22479.11 25142.70 687.64 o 5 7 1 1993.69 1469.63 15.17 o -15 8 1 7.00 6.11 3.83 o -12 8 1 43.01 41.40 3.27 o -9 8 1 852.68 731.23 21.84 o -6 8 1 456.35 517.33 8.04 o -3 8 1 12.83 44.31 3.40 o 0 8 1 3638.77 3200.07 46.18 o 3 8 1 2816.25 2607.60 65.11 o 6 8 1 993.11 965.52 29.12 o -17 9 1 6382.92 6277.06 195.98 o -14 9 1 3522.54 3678.87 94.33 o -11 9 1 2275.00 2275.08 37.56 o -8 9 1 4932.09 5349.78 148.90 o -5 9 1 1152.62 959.19 24.42 o -2 9 1 833.10 624.12 18.03 o 1 9 1 15468.47 14933.95 207.21 o 4 9 1 2007.76 2067.56 36.20 o 7 9 1 4820.49 5240.50 86.93 o -19 10 1 91.14 107.21 4.46 o -16 10 1 23.77 22.91 3.57 o -13 10 1 826.89 823.37 25.61 o -10 10 1 1464.06 1473.99 32.67 o -7 10 1 1172.68 1206.08 18.07 o -4 10 1 25787.26 28362.38 1066.05 o -1 10 1 564.06 547.65 12.94 o 2 10 1 2.52 8.15 4.08 o 5 10 1 728.81 623.91 12.43 o 8 10 1 237.78 230.04 4.62 o -21 11 1 628.05 687.61 14.45 o -18 11 1 1380.01 1308.47 38.78 o -15 11 1 240.73 240.50 8.05 o -12 11 1 3671.11 3670.05 79.86 o -9 11 1 685.18 723.64 10.50 o -6 11 1 137.14 181.20 3.93 o -3 11 1 28510.68 27790.26 342.46 o 0 11 1 4520.02 4376.69 47.90 o 3 11 1 458.48 454.95 4.92 o 6 11 1 140.26 177.89 5.33 o 9 11 1 1116.51 1156.24 29.94 o -20 12 1 0.63 4.98 4.38 o -17 12 1 385.60 421.20 14.94 o -14 12 1 18421.32 19416.03 375.31 o -11 12 1 414.63 433.09 11.27 o -8 12 1 4190.93 3940.07 58.78 o -5 12 1 3002.40 3021.77 30.29 o -2 12 1 222.17 230.41 5.96 o 1 12 1 1848.44 1903.33 22.95 o 4 12 1 4133.83 4055.47 49.65 o 7 12 1 1568.24 1458.11 17.44 o 10 12 1 419.29 404.23 12.93 o -19 13 1 2062.07 2128.65 40.85 o -16 13 1 1852.70 1871.68 39.56 o -13 13 1 11913.16 11857.01 348.74 o -10 13 1 342.34 303.57 9.82 o -7 13 1 2544.00 2356.98 69.48 o -4 13 1 2287.74 2455.83 44.04 o -1 13 1 51163.79 50820.83 107.34 o 2 13 1 1166.09 1158.91 21.14 o 5 13 1 22.81 38.24 3.97 o 8 13 1 588.81 583.61 23.90 o -21 14 1 665.28 641.11 7.26 o -18 14 1 2428.91 2436.26 63.16 o -15 14 1 3686.51 3787.72 95.16 o -12 14 1 341.68 330.36 7.43 o -9 14 1 5760.00 5341.74 115.51 o -6 14 1 2893.18 2581.56 28.79 o -3 14 1 242.61 294.57 7.91 o 0 14 1 14943.62 15216.05 346.96 o 3 14 1 434.10 434.92 8.89 o 6 14 1 1122.10 1127.65 18.44 o -20 15 1 47.23 42.42 4.15 o -17 15 1 850.10 917.12 21.48 o -14 15 1 3928.46 3997.56 122.76 o -11 15 1 300.53 274.13 5.36 o -8 15 1 2556.96 2395.18 29.28 o -5 15 1 9947.63 9968.82 185.34 o -2 15 1 913.97 897.82 27.15 o 1 15 1 4781.76 4943.19 66.41 o 4 15 1 0.58 5.60 4.24 o -19 16 1 53.85 86.34 4.92 o -16 16 1 448.69 489.51 13.11 o -13 16 1 10481.07 10790.43 311.83 o -10 16 1 207.15 295.61 5.87 o -7 16 1 43.55 51.63 3.58 o -4 16 1 6083.66 6239.99 150.91 o -1 16 1 2897.32 3022.81 96.36 o 2 16 1 2020.58 2225.61 52.18 o 5 16 1 745.52 754.05 22.72 o -18 17 1 2.69 9.30 4.70 o -15 17 1 532.77 544.64 12.22 o -12 17 1 2172.69 2201.38 60.91 o -9 17 1 86.37 93.94 4.04 o -6 17 1 62.69 37.07 4.09 o -3 17 1 1188.30 1263.32 21.60 o 0 17 1 814.67 876.08 23.40 o 3 17 1 133.74 103.24 7.66 o -20 18 1 689.58 647.99 36.60 o -17 18 1 457.04 475.93 7.37 o -14 18 1 4057.16 4302.59 57.23 o -11 18 1 7108.53 6587.07 90.48 o -8 18 1 2460.64 2480.50 54.60 o -5 18 1 3.67 8.93 3.96 o -2 18 1 0.70 1.84 4.69 o 1 18 1 1622.74 1537.64 47.16 o -19 19 1 215.88 237.96 8.78 o -16 19 1 42.71 56.43 4.72 o -13 19 1 430.94 373.94 6.12 o -10 19 1 863.78 901.98 14.71 o -7 19 1 691.44 668.40 12.54 o -4 19 1 3646.27 3874.93 184.32 o -1 19 1 596.36 631.86 13.78 o -18 20 1 1524.52 1425.50 67.90 o -15 20 1 163.14 140.12 7.80 o -12 20 1 2286.48 2269.30 58.10 o -9 20 1 273.57 320.64 10.42 o -6 20 1 2.88 3.20 4.96 o -3 20 1 950.32 882.03 26.73 o -14 21 1 110.47 101.67 5.54 o -11 21 1 9.47 11.32 4.44 o -8 21 1 1612.62 1658.92 52.80 o -5 21 1 212.14 248.20 7.98 o -10 22 1 1600.87 1344.63 30.12 o 0 1 2 15111.90 15887.40 367.13 o -2 2 2 737.82 671.12 11.52 o 1 2 2 2714.94 2297.82 50.02 o -4 3 2 1902.35 2136.48 73.26 o -1 3 2 852.70 883.84 38.85 o -6 4 2 9272.92 8728.10 377.57 o -3 4 2 1346.79 762.38 12.60 o 0 4 2 32.09 70.73 5.11 o 3 4 2 58.64 95.60 4.00 o -5 5 2 1022.00 1192.55 22.44 o -2 5 2 38275.41 33375.98 125.90 o 1 5 2 18384.61 19714.35 764.75 o 4 5 2 18726.32 19037.65 806.90 o -10 6 2 1351.02 1307.72 25.18 o -7 6 2 12923.02 12617.52 162.59 o -4 6 2 3169.72 2240.09 53.78 o 2 6 2 25577.96 25723.08 571.93 o 5 6 2 0.56 6.57 3.65 o -12 7 2 989.30 703.65 9.04 o -9 7 2 8947.62 10323.04 344.96 o -6 7 2 3271.35 2925.74 88.45 o -3 7 2 3853.14 4819.76 87.42 o 0 7 2 135.71 124.73 3.94 o 3 7 2 14101.83 14015.90 265.12 o 6 7 2 6915.14 7218.61 101.70 o -14 8 2 112.88 128.02 9.76 o -11 8 2 10171.48 9756.71 390.01 o -8 8 2 1160.81 1238.81 21.86 o -5 8 2 29113.38 28221.32 1048.69 o -2 8 2 884.90 1027.71 31.53 o 1 8 2 4491.88 4113.70 133.42 o 4 8 2 68.32 53.13 3.72 o 7 8 2 105.95 143.71 4.38 o -16 9 2 3048.68 3007.29 24.07 o -13 9 2 374.69 378.56 5.61 o -10 9 2 4272.58 3852.50 58.91 o -7 9 2 4343.40 4556.73 126.20 o -4 9 2 2361.36 2561.27 51.35 o -1 9 2 1685.33 1381.85 32.57 o 2 9 2 1157.40 1234.68 21.15 o 5 9 2 2616.26 2596.99 69.99 o 8 9 2 82.60 79.86 4.31 o -18 10 2 5548.95 5626.98 105.40 o -15 10 2 6848.85 6737.62 146.17 o -12 10 2 769.23 789.99 23.51 o -9 10 2 12895.45 11784.00 415.25 o -6 10 2 6042.93 7274.81 146.13 o -3 10 2 30937.22 29986.88 1176.33 o 0 10 2 2164.31 2163.18 22.97 o 3 10 2 1579.62 1478.14 27.74 o 6 10 2 322.41 473.73 7.35 o 9 10 2 572.13 615.00 10.73 o -20 11 2 25.55 40.11 4.60 o -17 11 2 20.46 15.60 4.64 o -14 11 2 479.85 494.19 11.02 o -11 11 2 95.11 98.14 3.94 o -8 11 2 10540.66 11198.19 485.91 o -5 11 2 10212.89 10545.67 292.95 o -2 11 2 3503.31 3753.61 98.29 o 1 11 2 17913.18 17322.27 309.36 o 4 11 2 1899.37 1930.64 29.99 o 7 11 2 667.41 666.43 6.78 o 10 11 2 2483.25 2561.74 75.47 o -19 12 2 110.83 103.15 4.72 o -16 12 2 73.40 82.67 4.46 o -13 12 2 9142.36 9675.72 306.32 o -10 12 2 7017.78 6554.79 224.86 o -7 12 2 4030.74 3693.69 85.82 o -4 12 2 376.96 250.38 5.74 o -1 12 2 1180.88 1152.97 13.13 o 2 12 2 8935.17 8777.89 123.46 o 5 12 2 3.40 7.85 3.67 o 8 12 2 2574.34 2545.56 59.76 o -21 13 2 1140.73 1206.84 25.51 o -18 13 2 2118.72 2142.21 36.24 o -15 13 2 4565.91 4638.95 77.88 o -12 13 2 18479.29 18995.47 630.99 o -9 13 2 1813.68 1717.65 37.13 o -6 13 2 1624.13 1522.59 21.40 o -3 13 2 24.72 29.63 3.63 o 0 13 2 3160.25 3100.97 53.98 o 3 13 2 3590.36 3621.13 37.83 o 6 13 2 137.74 143.22 4.98 o -20 14 2 209.18 189.02 5.16 o -17 14 2 3901.52 4005.61 173.09 o -14 14 2 255.01 267.70 9.04 o -11 14 2 3640.89 3885.81 134.36 o -8 14 2 708.80 699.63 12.33 o -5 14 2 1771.71 1666.16 18.93 o -2 14 2 728.45 689.83 15.58 o 1 14 2 187.77 172.45 4.92 o 4 14 2 4485.96 4853.64 51.58 o 7 14 2 1043.91 971.46 20.56 o -19 15 2 1625.19 1733.80 56.53 o -16 15 2 3.95 6.08 3.64 o -13 15 2 1633.09 1835.41 44.65 o -10 15 2 5030.74 4846.09 61.97 o -7 15 2 1.79 6.31 4.08 o -4 15 2 1284.63 1209.51 41.28 o -1 15 2 8575.94 9278.08 164.59 o 2 15 2 5986.65 6493.09 142.82 o 5 15 2 16.62 14.76 4.52 o -21 16 2 353.31 359.39 9.18 o -18 16 2 1517.29 1508.45 44.99 o -15 16 2 146.92 155.76 5.15 o -12 16 2 8787.18 9401.02 220.40 o -9 16 2 4747.17 4721.04 95.71 o -6 16 2 99.15 164.07 5.35 o -3 16 2 3848.49 3873.42 104.09 o 0 16 2 3910.23 4242.51 75.11 o 3 16 2 207.25 238.21 5.96 o -20 17 2 650.60 668.21 16.62 o -17 17 2 255.80 250.90 6.29 o -14 17 2 6.73 5.51 3.90 o -11 17 2 13.78 16.85 4.28 o -8 17 2 642.85 607.40 10.88 o -5 17 2 85.57 75.42 4.74 o -2 17 2 1054.42 1075.60 34.87 o 1 17 2 32.60 39.83 4.11 o -19 18 2 580.58 603.47 18.29 o -16 18 2 248.41 239.28 4.95 o -13 18 2 64.31 46.82 4.51 o -10 18 2 4183.25 3864.63 83.80 o -7 18 2 1138.36 950.46 18.60 o -4 18 2 361.00 401.82 7.43 o -1 18 2 380.88 350.01 10.19 o -18 19 2 2631.16 2593.11 82.67 o -15 19 2 189.49 221.26 5.38 o -12 19 2 108.82 108.71 5.01 o -9 19 2 1587.59 1545.38 65.77 o -6 19 2 1174.10 1174.88 13.51 o -3 19 2 119.82 126.90 10.59 o 0 19 2 0.02 1.88 10.74 o -17 20 2 89.15 88.15 5.33 o -14 20 2 570.36 543.44 13.98 o -11 20 2 171.47 185.76 5.79 o -8 20 2 27.84 42.90 5.71 o -5 20 2 366.35 370.74 12.09 o -16 21 2 445.97 449.08 9.44 o -13 21 2 901.37 976.84 42.43 o -10 21 2 23.97 11.95 4.71 o -7 21 2 1467.23 1412.07 54.88 o 0 0 3 7266.16 6465.03 48.66 o 1 1 3 4883.29 4613.26 71.44 o -3 3 3 11109.45 12173.54 247.93 o 3 3 3 4967.17 5961.99 123.05 o -5 4 3 13913.55 14559.75 1189.66 o -2 4 3 8581.09 9289.15 443.13 o 1 4 3 7489.26 6729.89 173.15 o 4 4 3 1974.11 2066.93 38.29 o -7 5 3 3394.25 3729.24 61.87 o -4 5 3 33222.03 29098.51 104.71 o -1 5 3 13224.21 12545.23 263.90 o 2 5 3 5063.89 5313.71 72.69 o 5 5 3 5830.12 6674.57 106.95 o -9 6 3 19596.81 19020.88 1039.07 o -6 6 3 26027.97 26954.64 1071.20 o -3 6 3 14025.71 13699.14 445.61 o 0 6 3 1748.23 1374.04 39.06 o 3 6 3 0.81 17.52 4.15 o 6 6 3 1966.43 2030.80 27.00 o -11 7 3 1266.67 930.38 37.21 o -8 7 3 5604.07 5080.90 137.75 o -2 7 3 606.29 575.71 13.37 o 1 7 3 0.02 273.70 97.25 o 4 7 3 1832.95 1911.70 28.50 o 7 7 3 1123.13 1229.91 25.77 o -13 8 3 45.07 44.64 4.71 o -10 8 3 483.74 397.69 18.06 o -7 8 3 7922.67 6737.12 172.58 o -4 8 3 2007.92 1881.12 62.11 o -1 8 3 3792.99 3627.14 54.69 o 2 8 3 111.78 97.98 4.21 o 5 8 3 5204.53 5146.62 116.22 o 8 8 3 2827.99 3001.77 43.61 o -15 9 3 2401.67 2537.25 60.59 o -12 9 3 1.30 3.00 3.14 o -9 9 3 1641.66 1551.72 51.70 o -6 9 3 571.32 563.00 26.93 o -3 9 3 3980.05 4726.45 94.62 o 0 9 3 1247.64 1296.95 35.19 o 3 9 3 1570.55 1476.34 24.55 o 6 9 3 115.20 93.66 4.15 o 9 9 3 379.38 321.82 10.36 o -17 10 3 7606.61 6622.04 144.58 o -14 10 3 880.92 808.48 36.45 o -11 10 3 8307.75 7789.36 222.80 o -8 10 3 10804.83 11470.00 340.28 o -5 10 3 8674.75 8093.31 93.04 o -2 10 3 2722.10 2851.39 50.91 o 1 10 3 689.21 641.88 13.56 o 4 10 3 498.30 559.59 9.99 o 7 10 3 554.99 675.17 6.34 o 10 10 3 3944.91 3994.16 61.41 o -19 11 3 912.10 937.34 38.22 o -16 11 3 13.40 14.45 3.88 o -13 11 3 1359.37 1382.02 39.52 o -10 11 3 2481.85 2553.90 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