#------------------------------------------------------------------------------ #$Date: 2016-08-24 03:55:19 +0300 (Wed, 24 Aug 2016) $ #$Revision: 185968 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/05/2020569.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_2020569 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 29.9202 _cell_length_b 29.9202 _cell_length_c 7.3811 _exptl_crystal_F_000 2448.00 _reflns_d_resolution_high 0.7684 _cod_data_source_file sk3635IVsup5.hkl _cod_data_source_block IV _shelx_title ' new3cgm' _shelx_refln_list_code 4 _shelx_f_calc_maximum 709.71 _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 -2 4 0 27634.87 22429.71 789.12 o -4 5 0 88328.12 83270.08 1577.50 o -1 5 0 59148.65 58476.63 1259.83 o -3 6 0 66689.41 58936.21 2444.08 o 0 6 0 71.50 51.36 8.04 o -5 7 0 81.60 51.69 6.89 o -2 7 0 2154.82 2216.15 147.12 o -7 8 0 5903.19 5076.74 120.05 o -4 8 0 1320.50 1145.70 55.20 o -1 8 0 5842.13 6059.76 173.37 o -6 9 0 9893.10 8066.96 355.90 o -3 9 0 18020.11 15424.32 762.65 o 0 9 0 1056.73 1108.51 36.85 o -8 10 0 80.90 103.14 10.63 o -5 10 0 20129.47 17280.37 761.53 o -2 10 0 11074.46 10819.88 462.04 o -10 11 0 37.00 25.39 5.43 o -7 11 0 2550.09 2189.73 90.17 o -4 11 0 8025.89 6486.19 528.90 o -1 11 0 103.61 69.96 12.22 o -9 12 0 11501.96 10494.34 542.96 o -6 12 0 27.37 52.42 8.26 o -3 12 0 937.34 887.43 75.72 o 0 12 0 4719.29 4771.01 418.16 o -11 13 0 5023.04 5117.18 347.18 o -8 13 0 113.23 106.57 13.00 o -5 13 0 6852.03 8243.40 586.59 o -2 13 0 71.51 52.82 14.03 o -13 14 0 1460.12 1316.25 82.47 o -10 14 0 1867.39 2031.08 101.20 o -7 14 0 12583.55 16087.92 437.64 o -4 14 0 1233.73 1128.11 78.70 o -1 14 0 149.76 140.46 17.16 o -12 15 0 147.94 313.74 25.81 o -9 15 0 12399.74 13365.90 513.55 o -6 15 0 4993.12 4654.14 300.50 o -3 15 0 172.09 228.00 21.84 o 0 15 0 1414.91 1650.97 74.19 o -14 16 0 1679.91 1966.11 77.60 o -11 16 0 5400.06 6054.44 161.68 o -8 16 0 8246.13 10502.31 664.64 o -5 16 0 9454.09 9948.82 576.00 o -2 16 0 8.49 -5.42 5.42 o -16 17 0 7970.40 7983.98 231.53 o -13 17 0 1145.73 1181.73 59.43 o -10 17 0 9108.49 9249.98 661.43 o -7 17 0 7986.04 7879.98 631.54 o -4 17 0 121.54 90.87 13.64 o -1 17 0 1232.44 1247.89 73.14 o -15 18 0 1027.60 1121.13 89.70 o -12 18 0 619.78 589.30 49.18 o -9 18 0 1933.30 2480.12 202.00 o -6 18 0 828.31 1054.81 73.11 o -3 18 0 430.10 483.83 50.89 o 0 18 0 1586.52 1419.00 93.65 o -17 19 0 773.65 986.83 66.64 o -14 19 0 392.20 358.86 43.76 o -11 19 0 2992.69 3299.46 250.78 o -8 19 0 419.37 658.28 47.37 o -5 19 0 0.07 5.75 9.17 o -2 19 0 11.83 6.30 5.52 o -19 20 0 71.91 79.67 40.36 o -16 20 0 142.85 287.10 34.18 o -13 20 0 39.40 54.83 14.47 o -10 20 0 3.53 99.65 28.72 o -7 20 0 283.07 230.42 28.57 o -4 20 0 8220.01 7148.95 615.71 o -1 20 0 4200.14 3948.13 220.55 o -18 21 0 65.67 42.18 20.04 o -15 21 0 898.75 950.61 78.64 o -12 21 0 318.19 353.31 44.78 o -9 21 0 431.07 340.49 39.48 o -6 21 0 271.10 266.44 33.01 o -3 21 0 3403.17 3232.60 301.60 o 0 21 0 24275.78 25154.63 964.30 o -20 22 0 10430.34 10370.79 461.38 o -17 22 0 800.26 850.41 76.42 o -14 22 0 457.38 424.26 47.71 o -11 22 0 444.13 795.84 74.32 o -8 22 0 229.85 249.93 31.69 o -5 22 0 1438.73 1598.90 113.73 o -2 22 0 1781.01 2072.99 175.19 o -22 23 0 3014.67 3107.60 159.57 o -19 23 0 3027.42 2961.51 167.75 o -16 23 0 1396.24 1450.42 80.03 o -13 23 0 5.49 5.53 10.49 o -10 23 0 1028.98 1093.39 86.52 o -7 23 0 1109.79 1077.46 68.58 o -4 23 0 1245.37 1213.46 103.76 o -1 23 0 0.05 9.71 15.27 o -21 24 0 647.88 745.73 87.39 o -18 24 0 6784.06 6712.29 231.84 o -15 24 0 965.60 859.10 97.83 o -12 24 0 39.89 148.38 33.95 o -9 24 0 5357.12 4731.17 267.63 o -6 24 0 3703.53 3449.64 203.20 o -3 24 0 425.51 388.61 49.43 o 0 24 0 3044.36 3569.15 180.16 o -23 25 0 5029.44 5227.05 422.48 o -20 25 0 2767.17 2808.84 227.66 o -17 25 0 1878.16 1800.08 132.04 o -14 25 0 1821.77 2078.23 127.28 o -11 25 0 393.94 420.65 54.92 o -8 25 0 5219.93 5494.12 313.52 o -5 25 0 8617.43 8254.48 268.29 o -2 25 0 4376.58 4678.61 363.40 o -25 26 0 955.01 883.57 113.97 o -22 26 0 41.19 49.60 17.12 o -19 26 0 11.03 12.85 13.12 o -16 26 0 81.32 67.24 18.53 o -13 26 0 29.76 20.85 14.69 o -10 26 0 8508.52 9203.18 387.31 o -7 26 0 1.25 5.37 18.45 o -4 26 0 647.91 726.80 72.95 o -1 26 0 2590.18 2475.28 136.85 o -24 27 0 35.56 32.04 11.64 o -21 27 0 595.73 559.65 72.23 o -18 27 0 647.12 774.26 81.63 o -15 27 0 1845.98 1730.66 121.55 o -12 27 0 958.98 937.32 85.88 o -9 27 0 9245.78 8487.71 545.24 o -6 27 0 972.96 1075.79 83.68 o -3 27 0 1299.97 1819.64 119.33 o 0 27 0 508.09 474.41 62.46 o -26 28 0 84.19 30.60 20.19 o -23 28 0 212.24 201.97 37.48 o -20 28 0 61.49 16.70 18.92 o -17 28 0 129.76 166.85 37.56 o -14 28 0 2010.27 1939.30 131.29 o -11 28 0 37.14 10.70 21.73 o -8 28 0 1593.06 2161.78 131.76 o -5 28 0 293.12 300.27 43.22 o -2 28 0 56.77 21.56 14.19 o -28 29 0 13.71 16.23 20.05 o -25 29 0 489.32 291.70 68.09 o -22 29 0 447.48 425.38 64.14 o -19 29 0 38.68 17.34 22.06 o -16 29 0 162.54 155.46 34.03 o -13 29 0 3946.38 3368.85 176.94 o -10 29 0 431.74 343.44 50.67 o -7 29 0 704.86 533.77 68.69 o -4 29 0 994.38 1249.46 97.72 o -1 29 0 1.53 4.17 17.04 o -27 30 0 1.48 -27.23 27.23 o -24 30 0 6.34 -36.24 36.24 o -21 30 0 216.10 211.44 44.58 o -18 30 0 1.53 2.70 20.90 o -15 30 0 581.13 676.21 118.74 o -12 30 0 673.95 485.32 65.96 o -9 30 0 494.67 606.52 64.80 o -6 30 0 133.77 188.10 36.19 o -3 30 0 27.94 -1.65 31.66 o 0 30 0 1.46 -14.28 14.28 o -29 31 0 186.97 265.80 62.93 o -26 31 0 196.10 178.16 48.56 o -23 31 0 264.50 220.31 46.12 o -20 31 0 192.93 136.37 38.75 o -17 31 0 1438.90 1480.21 121.23 o -14 31 0 9.93 21.51 12.11 o -11 31 0 61.91 29.06 12.83 o -8 31 0 382.44 284.70 81.67 o -5 31 0 142.66 131.64 36.86 o -2 31 0 10.05 19.72 26.86 o -31 32 0 15.32 -14.07 16.66 o -28 32 0 217.61 209.69 50.03 o -25 32 0 279.93 351.23 71.56 o -22 32 0 48.03 72.15 25.50 o -19 32 0 196.29 267.40 53.09 o -16 32 0 31.14 41.03 35.68 o -13 32 0 506.78 517.80 77.86 o -10 32 0 39.19 56.10 26.20 o -7 32 0 140.11 127.15 52.75 o -4 32 0 45.16 20.90 24.31 o -1 32 0 143.58 204.12 59.18 o -30 33 0 26.88 32.49 39.03 o -27 33 0 228.07 175.38 45.32 o -24 33 0 32.97 3.58 38.06 o -21 33 0 223.86 186.93 39.27 o -18 33 0 98.60 62.87 40.32 o -15 33 0 301.99 112.80 33.05 o -12 33 0 689.54 672.40 92.02 o -9 33 0 61.72 39.05 36.91 o -6 33 0 140.45 188.20 42.57 o -3 33 0 1.43 13.00 24.53 o 0 33 0 41.95 62.16 55.12 o -32 34 0 179.94 53.37 64.99 o -29 34 0 9.37 15.34 20.10 o -26 34 0 193.66 223.75 59.59 o -23 34 0 1.35 22.92 19.94 o -20 34 0 145.73 160.86 38.11 o -17 34 0 94.94 112.42 35.66 o -14 34 0 337.94 347.88 65.82 o -11 34 0 206.20 168.24 40.86 o -8 34 0 101.04 101.15 26.62 o -5 34 0 1748.70 2278.55 169.71 o -2 34 0 294.00 338.37 74.35 o -31 35 0 1.61 -32.28 32.28 o -28 35 0 41.86 16.10 26.65 o -25 35 0 46.53 6.56 22.32 o -22 35 0 174.99 246.83 51.92 o -19 35 0 20.25 38.02 18.37 o -16 35 0 0.78 -8.58 22.17 o -13 35 0 85.02 105.58 37.60 o -10 35 0 147.78 171.58 44.61 o -7 35 0 150.36 169.32 39.13 o -4 35 0 30.99 35.73 32.28 o -30 36 0 14.12 21.40 60.84 o -27 36 0 51.03 -17.03 22.60 o -24 36 0 2.82 -12.12 17.67 o -21 36 0 127.66 77.31 29.75 o -18 36 0 36.41 63.60 20.39 o -15 36 0 50.56 31.37 23.52 o -12 36 0 20.22 56.42 25.62 o -9 36 0 309.07 309.78 61.18 o -6 36 0 5.70 2.66 21.59 o -29 37 0 653.32 768.76 131.42 o -26 37 0 112.02 76.18 28.11 o -23 37 0 18.01 -33.91 41.54 o -20 37 0 69.78 95.53 44.18 o -17 37 0 20.46 46.92 23.25 o -14 37 0 98.26 79.19 34.05 o -11 37 0 244.22 297.76 58.98 o -8 37 0 86.12 141.55 58.45 o -25 38 0 31.90 19.79 24.98 o -22 38 0 101.22 43.84 24.11 o -19 38 0 227.71 226.28 51.49 o -16 38 0 152.06 174.31 49.62 o -13 38 0 59.05 50.90 31.33 o -1 1 1 8278.50 8463.88 96.66 o -3 2 1 739.83 666.89 19.45 o 0 2 1 88.66 93.35 6.70 o -5 3 1 6333.47 5612.21 154.76 o -2 3 1 33245.78 31549.97 1020.64 o 1 3 1 19898.23 18035.41 863.54 o -7 4 1 15538.12 13235.29 525.57 o -4 4 1 3931.55 3987.52 197.91 o -1 4 1 0.03 3.27 2.31 o 2 4 1 12066.42 11294.54 238.78 o -9 5 1 13.29 20.88 5.14 o -6 5 1 18.27 26.41 3.78 o -3 5 1 58264.49 55124.30 1250.29 o 0 5 1 7371.33 7193.10 194.83 o 3 5 1 8958.84 8031.37 257.56 o -11 6 1 846.81 642.71 29.83 o -8 6 1 11.86 17.97 3.87 o -5 6 1 15319.82 13376.66 400.84 o -2 6 1 21548.17 22843.97 926.98 o 1 6 1 4682.04 4569.83 138.28 o 4 6 1 489.61 488.96 24.91 o -13 7 1 20872.46 21133.40 1245.10 o -10 7 1 1921.84 1719.39 81.95 o -7 7 1 12990.95 12664.31 260.04 o -4 7 1 8833.65 8204.83 400.38 o -1 7 1 339.46 281.72 17.30 o 2 7 1 1119.62 1378.28 40.13 o 5 7 1 34438.01 34175.79 2072.70 o -15 8 1 2950.70 3271.33 108.43 o -12 8 1 1377.35 1614.55 56.12 o -9 8 1 2.55 13.18 3.78 o -6 8 1 7542.29 6389.92 263.38 o -3 8 1 11290.24 10400.83 348.67 o 0 8 1 9882.58 8507.34 295.07 o 3 8 1 13203.94 9849.58 864.85 o 6 8 1 1956.36 2264.63 110.21 o -17 9 1 1817.67 2010.89 91.06 o -14 9 1 26064.22 28962.94 909.14 o -11 9 1 4552.36 4620.48 139.09 o -8 9 1 1201.97 1148.94 37.69 o -5 9 1 83.21 55.08 7.79 o -2 9 1 134.17 125.14 11.34 o 1 9 1 3173.35 2728.42 202.21 o 4 9 1 10628.41 12423.90 464.47 o 7 9 1 18217.21 18801.80 586.84 o -19 10 1 367.98 437.53 45.11 o -16 10 1 7183.46 6988.17 222.54 o -13 10 1 3113.78 3088.31 148.03 o -10 10 1 2949.45 2828.76 109.76 o -7 10 1 569.14 579.34 45.20 o -4 10 1 3474.00 3751.36 177.79 o -1 10 1 26.53 11.03 5.89 o 2 10 1 2419.37 2399.46 88.61 o 5 10 1 29270.26 27367.54 1505.36 o 8 10 1 5105.43 4666.71 293.50 o -21 11 1 27.71 -2.25 8.02 o -18 11 1 283.69 326.50 34.09 o -15 11 1 20257.53 20329.87 965.23 o -12 11 1 2463.71 2832.48 69.87 o -9 11 1 156.06 113.96 12.00 o -6 11 1 33312.07 31170.36 1120.00 o -3 11 1 41.03 45.19 15.57 o 0 11 1 7903.48 7326.15 321.84 o 3 11 1 233.61 219.66 26.34 o 6 11 1 2671.82 2810.44 217.86 o 9 11 1 86.04 41.28 13.42 o -23 12 1 2266.47 2299.86 115.79 o -20 12 1 2403.92 2497.92 106.16 o -17 12 1 2357.36 2522.62 95.12 o -14 12 1 16.13 15.70 10.22 o -11 12 1 3311.93 3519.06 109.18 o -8 12 1 3095.05 2890.59 170.46 o -5 12 1 3387.50 3219.26 373.93 o -2 12 1 264.32 167.87 18.13 o 1 12 1 7491.44 7859.19 172.10 o 4 12 1 96.23 48.91 13.00 o 7 12 1 781.20 1003.51 78.46 o 10 12 1 1675.05 2367.51 126.20 o -25 13 1 1.29 -8.65 10.87 o -22 13 1 471.24 553.04 54.26 o -19 13 1 114.15 139.34 20.91 o -16 13 1 2212.94 2719.41 115.74 o -13 13 1 6220.98 5802.13 552.08 o -10 13 1 7448.75 8339.40 307.48 o -7 13 1 1403.98 1088.85 59.75 o -4 13 1 13239.36 8670.30 332.75 o -1 13 1 68.08 40.92 10.63 o 2 13 1 224.66 234.16 27.68 o 5 13 1 325.49 414.62 38.94 o 8 13 1 651.80 597.04 61.73 o 11 13 1 232.26 255.09 39.80 o -27 14 1 95.81 107.69 29.02 o -24 14 1 319.72 430.99 48.63 o -21 14 1 1605.76 1873.36 139.25 o -18 14 1 0.62 -3.59 3.59 o -15 14 1 2.54 13.10 6.86 o -12 14 1 15081.17 15262.18 903.75 o -9 14 1 11676.92 12672.94 581.34 o -6 14 1 6366.14 7209.39 260.17 o -3 14 1 3061.15 3278.44 171.59 o 0 14 1 1940.66 2033.61 124.34 o 3 14 1 11836.23 13241.08 254.07 o 6 14 1 9.03 4.68 6.18 o 9 14 1 62.16 60.42 16.63 o 12 14 1 234.45 272.04 44.25 o -29 15 1 6050.82 6799.62 305.54 o -26 15 1 561.26 717.55 71.06 o -23 15 1 1.75 4.49 9.46 o -20 15 1 749.23 787.85 54.19 o -17 15 1 0.62 2.06 4.94 o -14 15 1 611.20 553.03 39.90 o -11 15 1 265.65 279.74 27.82 o -8 15 1 23471.85 21616.14 1175.14 o -5 15 1 766.26 756.52 113.02 o -2 15 1 3383.46 3434.40 301.44 o 1 15 1 1905.27 1727.79 82.29 o 4 15 1 1024.38 1005.98 82.87 o 7 15 1 1593.36 1802.47 95.04 o 10 15 1 594.64 578.32 65.99 o 13 15 1 373.07 308.50 81.53 o -31 16 1 258.41 310.03 53.93 o -28 16 1 31.00 20.47 14.10 o -25 16 1 908.26 939.76 73.10 o -22 16 1 5764.08 5706.40 443.34 o -19 16 1 35.79 23.65 15.47 o -16 16 1 96.30 73.13 14.65 o -13 16 1 352.92 432.44 38.27 o -10 16 1 11988.93 11604.45 849.28 o -7 16 1 23633.41 22222.42 1076.37 o -4 16 1 11069.68 10566.06 264.67 o -1 16 1 2841.07 2664.55 152.93 o 2 16 1 474.42 339.36 39.12 o 5 16 1 1951.49 1538.65 252.38 o 8 16 1 239.51 260.44 42.95 o 11 16 1 1247.52 1175.12 100.55 o 14 16 1 933.98 1218.33 109.64 o -33 17 1 205.27 118.01 33.24 o -30 17 1 51.26 52.39 22.06 o -27 17 1 15.01 51.76 22.28 o -24 17 1 510.73 567.61 51.63 o -21 17 1 4395.56 3941.44 394.44 o -18 17 1 2208.64 2330.63 244.96 o -15 17 1 48.61 42.09 13.94 o -12 17 1 2591.27 2307.94 116.12 o -9 17 1 1738.16 1939.08 75.20 o -6 17 1 6723.11 7187.19 741.25 o -3 17 1 2980.56 2895.47 111.02 o 0 17 1 57.84 54.82 12.34 o 3 17 1 281.46 358.37 48.51 o 6 17 1 158.04 170.42 33.36 o 9 17 1 51.69 61.41 22.03 o 12 17 1 168.66 116.54 30.97 o 15 17 1 15.89 61.49 38.10 o -35 18 1 8.72 -2.97 8.52 o -32 18 1 133.29 42.29 20.19 o -29 18 1 8.59 0.19 17.61 o -26 18 1 5719.73 5359.34 368.00 o -23 18 1 923.80 969.09 63.37 o -20 18 1 2928.19 2587.92 132.41 o -17 18 1 773.45 611.60 51.64 o -14 18 1 6848.43 7250.87 176.04 o -11 18 1 1449.69 1984.94 181.34 o -8 18 1 225.87 266.44 37.48 o -5 18 1 23.82 3.30 5.23 o -2 18 1 749.20 676.82 58.63 o 1 18 1 1747.97 1604.66 93.02 o 4 18 1 4915.00 5298.37 370.79 o 7 18 1 429.57 387.10 52.77 o 10 18 1 949.33 1038.27 99.87 o 13 18 1 186.86 192.41 41.08 o 16 18 1 0.75 0.61 21.58 o -37 19 1 929.67 1245.23 125.94 o -34 19 1 857.93 877.67 98.50 o -31 19 1 0.96 -9.02 15.40 o -28 19 1 5741.92 5786.60 274.95 o -25 19 1 2432.66 2484.47 133.75 o -22 19 1 1581.12 1359.82 85.25 o -19 19 1 0.06 -15.02 15.02 o -16 19 1 2551.40 2837.62 115.04 o -13 19 1 5922.14 6143.89 179.14 o -10 19 1 10.07 -3.40 4.86 o -7 19 1 230.93 187.48 22.40 o -4 19 1 1319.20 1133.93 70.42 o -1 19 1 800.09 978.35 73.39 o 2 19 1 3379.76 3381.54 352.52 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