#------------------------------------------------------------------------------ #$Date: 2019-04-03 05:42:04 +0300 (Wed, 03 Apr 2019) $ #$Revision: 214464 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/28/2242884.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_2242884 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 29.6250 _cell_length_b 29.6250 _cell_length_c 10.2427 _exptl_crystal_F_000 4320.00 _reflns_d_resolution_high 0.7277 _cod_data_source_file su5485Isup3.hkl _cod_data_source_block I _shelx_title ' H:\SU5485\SU5485_A.RES IN I4(1)/A' _shelx_refln_list_code 4 _shelx_f_calc_maximum 689.89 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-y+3/4, x+1/4, z+1/4' 'y+3/4, -x+3/4, z+3/4' 'x+1/2, y+1/2, z+1/2' '-x+1, -y+1/2, z+1' '-y+5/4, x+3/4, z+3/4' 'y+5/4, -x+5/4, z+5/4' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'y-3/4, -x-1/4, -z-1/4' '-y-3/4, x-3/4, -z-3/4' '-x+1/2, -y+1/2, -z+1/2' 'x, y+1/2, -z' 'y-1/4, -x+1/4, -z+1/4' '-y-1/4, x-1/4, -z-1/4' 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 195718.62 199276.36 1092.10 o 0 4 0 475950.72 480766.72 1879.47 o 2 4 0 173892.47 177082.61 2347.48 o 4 4 0 5420.55 5500.84 57.90 o -4 6 0 9967.86 11046.28 88.71 o -2 6 0 44578.93 46049.37 159.72 o 0 6 0 17592.46 17779.59 78.81 o 2 6 0 27833.73 29789.97 125.97 o 4 6 0 1378.76 1457.97 45.55 o 6 6 0 211621.17 216371.17 392.96 o -6 8 0 22844.86 24285.58 372.30 o -4 8 0 68245.64 67453.02 230.54 o -2 8 0 71763.59 71814.98 448.10 o 0 8 0 63026.34 67646.58 447.27 o 2 8 0 5836.61 6579.73 76.89 o 4 8 0 17913.83 18244.44 124.18 o 6 8 0 329039.72 336900.38 934.15 o 8 8 0 7545.90 8634.46 112.90 o -8 10 0 51679.06 51467.71 361.15 o -6 10 0 127186.45 132325.53 1726.98 o -4 10 0 240817.25 240442.03 4343.27 o -2 10 0 39942.06 38420.01 994.01 o 0 10 0 3009.78 3097.99 79.03 o 2 10 0 210593.81 215494.47 422.47 o 4 10 0 239883.70 244874.64 2073.35 o 6 10 0 14976.43 15152.00 137.81 o 8 10 0 15163.80 14463.51 209.42 o 10 10 0 15860.86 19008.20 248.69 o -10 12 0 4939.30 5156.95 176.46 o -8 12 0 23613.79 24997.01 281.16 o -6 12 0 43003.80 44902.52 349.52 o -4 12 0 141380.41 144811.06 592.39 o -2 12 0 87573.35 89976.64 435.81 o 0 12 0 22232.75 22150.50 491.20 o 2 12 0 10261.95 10559.53 167.97 o 4 12 0 18959.23 19541.29 156.83 o 6 12 0 9018.46 8471.30 179.36 o 8 12 0 143.08 285.53 117.80 o 10 12 0 73929.19 78125.54 480.40 o 12 12 0 20181.46 20245.32 287.47 o -12 14 0 3776.75 4396.84 196.82 o -10 14 0 7834.60 8289.03 217.18 o -8 14 0 22138.10 22494.16 293.28 o -6 14 0 107595.31 109194.26 571.54 o -4 14 0 3777.86 4138.03 109.76 o -2 14 0 44581.44 44453.62 336.43 o 0 14 0 79601.09 87975.52 459.56 o 2 14 0 18274.42 17297.46 227.84 o 4 14 0 50875.73 58016.44 389.27 o 6 14 0 35386.78 37368.27 332.07 o 8 14 0 7666.87 7989.45 198.27 o 10 14 0 63253.64 67873.20 475.56 o 12 14 0 23952.16 23479.21 322.85 o 14 14 0 13448.81 14279.78 286.50 o -14 16 0 12751.07 13279.22 295.22 o -12 16 0 16099.75 16235.82 299.10 o -10 16 0 4012.79 3164.56 180.82 o -8 16 0 839.13 660.25 158.03 o -6 16 0 9325.02 10508.11 311.22 o -4 16 0 76207.13 70252.44 463.44 o -2 16 0 57839.76 61277.46 424.17 o 0 16 0 17031.02 18661.59 254.99 o 2 16 0 122.39 92.11 108.10 o 4 16 0 25.07 -27.15 109.56 o 6 16 0 56.98 129.43 122.16 o 8 16 0 11172.20 10436.55 238.51 o 10 16 0 41666.51 43597.04 414.48 o 12 16 0 9820.43 10555.32 256.44 o 14 16 0 4102.35 3816.09 222.51 o 16 16 0 790.73 742.66 202.63 o -16 18 0 23666.72 23898.04 402.84 o -14 18 0 747.42 1359.77 236.57 o -12 18 0 14123.52 13944.32 308.80 o -10 18 0 26.51 68.84 177.42 o -8 18 0 3619.92 4034.72 200.21 o -6 18 0 7321.58 6829.40 212.33 o -4 18 0 4291.92 4253.83 185.67 o -2 18 0 94408.54 93274.51 552.15 o 0 18 0 5383.31 5882.16 189.06 o 2 18 0 600.12 805.68 136.22 o 4 18 0 4322.89 4514.15 178.39 o 6 18 0 18064.13 19780.92 291.83 o 8 18 0 67.72 -80.47 159.97 o 10 18 0 51324.26 52482.33 469.74 o 12 18 0 8043.60 8079.13 256.44 o 14 18 0 17166.82 17138.46 330.13 o 16 18 0 12289.26 11103.59 298.13 o 18 18 0 5982.39 5823.02 274.38 o -18 20 0 985.62 934.15 227.84 o -16 20 0 27.00 -142.52 211.84 o -14 20 0 28620.80 28238.65 432.90 o -12 20 0 85492.84 87221.22 672.86 o -10 20 0 34156.94 34313.75 445.50 o -8 20 0 125.70 -56.04 181.06 o -6 20 0 2848.21 2820.37 178.39 o -4 20 0 5896.20 6248.65 207.00 o -2 20 0 8175.65 8044.71 219.60 o 0 20 0 1759.75 1284.63 161.43 o 2 20 0 21588.87 18946.15 295.22 o 4 20 0 2070.10 1850.36 177.91 o 6 20 0 11148.55 10479.21 253.05 o 8 20 0 13932.79 15002.57 302.98 o 10 20 0 10258.17 10948.46 282.13 o 12 20 0 106.07 45.57 181.30 o 14 20 0 11719.93 10652.76 299.10 o 16 20 0 16281.03 16322.59 356.30 o 18 20 0 21814.42 21989.03 412.05 o 20 20 0 4821.56 4891.78 294.25 o -20 22 0 1186.77 1008.32 238.99 o -18 22 0 18.64 -201.66 230.75 o -16 22 0 1001.98 798.41 234.14 o -14 22 0 2994.50 3445.72 266.14 o -12 22 0 106.37 -106.16 230.75 o -10 22 0 19335.66 18685.95 247.39 o -8 22 0 2116.43 1959.91 187.60 o -6 22 0 5772.71 6010.14 220.57 o -4 22 0 1119.31 1240.03 169.67 o -2 22 0 53850.25 53801.87 473.13 o 0 22 0 11908.35 11252.90 274.38 o 2 22 0 19005.19 19505.57 327.70 o 4 22 0 46465.96 46017.96 465.38 o 6 22 0 16602.73 15849.46 321.40 o 8 22 0 74575.50 73443.18 586.57 o 10 22 0 12661.87 13196.81 310.74 o 12 22 0 11841.57 11571.87 305.89 o 14 22 0 117.36 27.63 208.45 o 16 22 0 7.33 -11.15 229.29 o 18 22 0 185.63 103.26 247.23 o 20 22 0 3195.44 3000.22 291.83 o 22 22 0 702.36 679.64 246.75 o -22 24 0 12143.00 12902.07 399.93 o -20 24 0 1475.46 1651.60 268.56 o -18 24 0 1.39 -194.88 233.66 o -16 24 0 1200.95 661.22 247.23 o -14 24 0 521.86 425.14 245.78 o -12 24 0 15.13 54.15 142.74 o -10 24 0 250.42 425.63 183.73 o -8 24 0 454.60 778.05 183.24 o -6 24 0 738.33 740.24 179.85 o -4 24 0 2417.81 2125.70 195.85 o -2 24 0 27817.68 27026.73 382.48 o 0 24 0 7781.89 7814.93 264.68 o 2 24 0 29924.97 30322.18 409.63 o 4 24 0 4.32 253.53 203.60 o 6 24 0 4930.76 4772.53 247.23 o 8 24 0 737.74 523.06 208.45 o 10 24 0 790.75 769.81 205.06 o 12 24 0 673.31 612.75 211.36 o 14 24 0 369.31 427.08 227.84 o 16 24 0 20986.35 22015.21 434.84 o 18 24 0 867.18 769.81 254.50 o 20 24 0 123.80 17.94 239.47 o 22 24 0 3424.94 4036.66 308.80 o 24 24 0 4157.24 4410.41 324.79 o -24 26 0 8353.66 10150.54 402.84 o -22 26 0 6707.52 7648.17 369.39 o -20 26 0 8873.70 11167.58 400.90 o -18 26 0 53.15 -50.42 256.93 o -16 26 0 791.52 600.14 258.87 o -14 26 0 1872.78 1802.10 473.86 o -12 26 0 3535.57 2970.17 242.38 o -10 26 0 0.43 -174.03 195.85 o -8 26 0 1084.72 1205.13 200.69 o -6 26 0 33.16 25.69 180.33 o -4 26 0 192.57 28.60 176.46 o -2 26 0 8032.66 6929.26 268.56 o 0 26 0 6207.54 6740.20 268.56 o 2 26 0 26356.10 27244.88 405.27 o 4 26 0 3562.11 3426.33 239.96 o 6 26 0 1569.12 1490.17 223.48 o 8 26 0 3655.22 3141.29 247.72 o 10 26 0 500.97 325.28 214.27 o 12 26 0 15011.46 14520.71 366.00 o 14 26 0 328.83 899.24 257.41 o 16 26 0 4286.29 4496.70 280.68 o 18 26 0 3835.89 3978.48 288.92 o 20 26 0 305.90 149.79 240.44 o 22 26 0 147.00 -149.79 267.59 o 24 26 0 652.90 648.62 295.71 o 26 26 0 1.30 302.01 288.92 o -24 28 0 63.96 70.78 286.50 o -22 28 0 5.71 336.91 296.68 o -20 28 0 14.76 262.26 288.44 o -18 28 0 1570.91 1667.98 318.49 o -16 28 0 769.16 670.43 211.36 o -14 28 0 1307.86 1274.45 219.11 o -12 28 0 3167.17 2818.92 240.44 o -10 28 0 9273.11 8039.38 301.53 o -8 28 0 8798.27 9076.78 305.89 o -6 28 0 3926.65 4773.99 260.32 o -4 28 0 14341.09 15313.31 345.15 o -2 28 0 5074.32 5121.08 265.17 o 0 28 0 494.69 769.33 215.24 o 2 28 0 11159.56 10529.14 310.74 o 4 28 0 292.42 443.08 213.30 o 6 28 0 3801.27 3904.31 254.02 o 8 28 0 1684.03 1858.11 240.44 o 10 28 0 664.02 336.91 222.51 o 12 28 0 1224.01 1338.93 234.63 o 14 28 0 1314.38 827.98 242.38 o 16 28 0 28.59 105.19 227.36 o 18 28 0 3661.56 3749.19 311.71 o 20 28 0 59.13 -283.59 283.59 o 22 28 0 359.66 -21.33 280.20 o 24 28 0 48.90 95.01 283.10 o -22 30 0 159.02 587.54 319.95 o -20 30 0 51.53 256.44 246.75 o -18 30 0 496.68 393.63 239.96 o -16 30 0 2294.57 2979.86 260.32 o -14 30 0 1948.34 2397.17 236.57 o -12 30 0 506.47 349.03 200.69 o -10 30 0 2677.65 1943.92 227.84 o -8 30 0 133.63 81.44 202.63 o -6 30 0 146.67 222.99 206.03 o -4 30 0 10144.97 10256.70 312.67 o -2 30 0 152.78 190.51 211.84 o 0 30 0 3.07 -209.90 209.90 o 2 30 0 8.77 109.07 209.42 o 4 30 0 7885.13 7483.35 298.62 o 6 30 0 319.27 1138.23 239.96 o 8 30 0 15688.17 17176.75 387.81 o 10 30 0 7196.60 7806.69 322.37 o 12 30 0 1507.13 1665.66 256.44 o 14 30 0 6186.93 6682.51 332.07 o 16 30 0 12.49 175.97 262.74 o 18 30 0 5100.89 5872.95 339.82 o 20 30 0 135.51 9.21 285.04 o 22 30 0 113.12 -153.19 293.77 o -24 32 0 2.46 -140.58 250.14 o -22 32 0 114.65 93.08 246.75 o -20 32 0 4084.67 4306.67 300.07 o -18 32 0 2700.41 2333.67 275.35 o -16 32 0 3351.95 3552.86 286.01 o -14 32 0 4503.79 4573.29 296.68 o -12 32 0 3376.81 3549.46 270.98 o -10 32 0 269.80 55.26 212.81 o -8 32 0 141.56 -31.99 205.54 o -6 32 0 660.37 236.57 206.51 o -4 32 0 852.32 590.93 213.78 o -2 32 0 1795.88 1262.82 222.02 o 0 32 0 177.22 172.09 207.00 o 2 32 0 413.26 978.26 223.48 o 4 32 0 8390.50 10195.62 326.25 o 6 32 0 15.58 1697.17 251.11 o 8 32 0 1279.02 2679.79 277.77 o 10 32 0 3.02 170.15 246.26 o 12 32 0 23.19 -102.77 262.26 o 14 32 0 1225.46 1369.95 271.95 o 16 32 0 10.33 300.07 267.11 o 18 32 0 1461.11 1507.14 296.19 o 20 32 0 335.62 115.86 292.80 o -20 34 0 2053.19 1611.85 270.02 o -18 34 0 257.58 144.95 238.51 o -16 34 0 1854.09 1608.94 260.32 o -14 34 0 1795.01 1769.40 263.71 o -12 34 0 1144.81 939.96 254.50 o -10 34 0 2965.98 2537.76 270.02 o -8 34 0 514.57 474.10 237.54 o -6 34 0 276.60 146.40 223.96 o -4 34 0 6.41 -66.90 222.51 o -2 34 0 6532.63 7410.63 317.52 o 0 34 0 2984.49 2341.91 260.32 o 2 34 0 8.14 47.99 233.66 o 4 34 0 2432.16 2296.34 269.05 o 6 34 0 192.32 352.43 242.38 o 8 34 0 3839.74 3895.10 301.04 o 10 34 0 234.27 -120.22 247.72 o 12 34 0 2677.71 2391.36 288.44 o 14 34 0 1372.29 1475.15 289.89 o 16 34 0 211.87 38.30 282.13 o 18 34 0 37.22 -35.87 297.65 o -16 36 0 312.72 89.20 246.26 o -14 36 0 82.51 8.24 241.90 o -12 36 0 93.65 217.66 246.26 o -10 36 0 604.11 114.41 248.69 o -8 36 0 4.64 -238.99 238.99 o -6 36 0 2728.66 2582.35 278.74 o -4 36 0 828.42 1118.84 261.77 o -2 36 0 321.64 519.19 254.02 o 0 36 0 74.09 245.29 247.23 o 2 36 0 3869.33 4325.09 300.07 o 4 36 0 411.94 165.79 250.62 o 6 36 0 35.96 -233.66 249.17 o 8 36 0 1351.14 1337.96 285.53 o 10 36 0 11.34 -270.02 270.02 o 12 36 0 12.58 -58.17 264.20 o 14 36 0 735.86 747.51 275.83 o -12 38 0 162.77 261.29 268.08 o -10 38 0 2878.80 2632.77 297.16 o -8 38 0 227.58 102.77 266.14 o -6 38 0 869.13 1085.88 274.38 o -4 38 0 1654.43 2011.78 288.44 o -2 38 0 36.92 192.94 261.29 o 0 38 0 2115.20 2813.59 299.10 o 2 38 0 754.10 896.33 282.13 o 4 38 0 310.72 -177.42 276.80 o 6 38 0 1060.18 951.11 288.44 o 8 38 0 82.76 -270.98 270.98 o 10 38 0 57.88 224.93 283.59 o -6 40 0 2127.76 2088.86 299.10 o -4 40 0 165.82 252.56 277.77 o -2 40 0 40.53 -57.20 269.05 o 0 40 0 3.38 -18.91 270.98 o 2 40 0 86.46 -181.30 277.77 o 4 40 0 0.68 35.39 268.08 o -2 3 1 24704.33 25297.21 100.92 o 0 3 1 18662.39 18775.99 61.27 o 2 3 1 7445.75 8230.25 53.91 o -3 4 1 11165.12 10338.61 103.14 o -1 4 1 42208.77 42107.03 146.24 o 1 4 1 5498.15 5839.57 37.92 o 3 4 1 7711.97 8129.55 45.30 o -4 5 1 1947.57 1797.84 31.62 o -2 5 1 6803.60 7030.05 81.71 o 0 5 1 571.40 415.46 12.32 o 2 5 1 2919.14 2908.49 35.28 o 4 5 1 1705.11 1919.65 32.54 o -5 6 1 27838.53 27293.76 135.25 o -3 6 1 9432.82 9005.00 75.63 o -1 6 1 165.16 275.50 20.71 o 1 6 1 2309.60 2297.62 26.12 o 3 6 1 1610.18 1425.15 30.48 o 5 6 1 9218.23 9316.67 61.75 o -6 7 1 29203.83 30815.91 173.88 o -4 7 1 575.79 429.32 33.28 o -2 7 1 811.91 880.83 22.85 o 0 7 1 14059.56 15137.49 43.83 o 2 7 1 77682.45 78433.84 151.79 o 4 7 1 5.32 40.69 28.77 o 6 7 1 102205.12 105308.64 447.25 o -7 8 1 7191.31 7546.08 114.26 o -5 8 1 156.58 111.49 37.39 o -3 8 1 410.52 394.72 36.45 o -1 8 1 1433.02 1447.85 66.26 o 1 8 1 20811.39 21498.58 112.29 o 3 8 1 23861.07 23026.19 93.36 o 5 8 1 17737.91 17539.00 127.63 o 7 8 1 70141.77 70364.90 514.42 o -8 9 1 1453.43 1415.14 68.58 o -6 9 1 589.66 655.40 44.57 o -4 9 1 87579.65 92385.70 721.67 o -2 9 1 1823.72 1663.25 30.06 o 0 9 1 1491.74 1550.27 21.45 o 2 9 1 71806.98 71612.53 326.36 o 4 9 1 1780.00 1594.49 44.00 o 6 9 1 49713.50 50565.79 166.46 o 8 9 1 15135.58 15547.83 132.06 o -9 10 1 1.21 77.47 77.79 o -7 10 1 7291.87 8065.12 119.83 o -5 10 1 1244.06 1212.87 62.20 o -3 10 1 282884.25 282217.62 1552.34 o -1 10 1 26192.77 25859.91 277.42 o 1 10 1 58960.76 60906.00 377.98 o 3 10 1 70449.38 72474.80 178.33 o 5 10 1 20419.86 20474.24 105.41 o 7 10 1 49753.36 52239.90 444.49 o 9 10 1 4666.16 4747.46 109.59 o -10 11 1 3973.68 3540.98 127.01 o -8 11 1 21064.46 20688.57 200.94 o -6 11 1 15089.75 16074.50 154.25 o -4 11 1 565.44 591.98 56.12 o -2 11 1 2416.58 2322.57 55.66 o 0 11 1 7339.88 8077.34 100.43 o 2 11 1 14399.66 13911.17 129.90 o 4 11 1 40639.00 42024.19 214.94 o 6 11 1 89464.91 92421.61 506.11 o 8 11 1 16697.89 17595.10 165.63 o 10 11 1 8985.87 9401.38 141.47 o -11 12 1 1300.74 1277.15 105.40 o -9 12 1 15208.04 16750.38 259.35 o -7 12 1 523.80 721.32 89.24 o -5 12 1 13178.15 12831.20 146.87 o -3 12 1 36251.67 34977.89 252.66 o -1 12 1 4436.23 4219.08 86.46 o 1 12 1 44841.92 46409.89 403.66 o 3 12 1 92094.69 94016.05 507.18 o 5 12 1 48.53 109.58 54.98 o 7 12 1 30709.29 32763.85 594.57 o 9 12 1 15235.36 15511.46 174.27 o 11 12 1 1226.10 1391.06 121.43 o -12 13 1 8629.93 8535.97 161.78 o -10 13 1 5154.23 5093.37 132.13 o -8 13 1 22127.94 20805.41 194.69 o -6 13 1 1205.37 1519.78 96.28 o -4 13 1 14604.35 14477.63 161.55 o -2 13 1 4.93 98.16 24.59 o 0 13 1 1513.41 1394.73 58.28 o 2 13 1 7803.83 8274.83 78.64 o 4 13 1 13850.76 15336.17 147.76 o 6 13 1 445.45 669.34 84.48 o 8 13 1 7.21 310.95 125.80 o 10 13 1 427.41 795.52 132.58 o 12 13 1 55556.92 53318.54 1428.61 o -13 14 1 15411.45 15577.17 200.13 o -11 14 1 8581.33 8680.25 163.27 o -9 14 1 17148.42 17404.83 194.18 o -7 14 1 8809.83 8203.82 221.05 o -5 14 1 6177.33 6263.59 114.66 o -3 14 1 152.29 151.16 27.37 o -1 14 1 5826.44 6057.04 175.00 o 1 14 1 4924.63 5544.73 108.21 o 3 14 1 35656.77 38075.40 577.23 o 5 14 1 9689.23 9234.10 131.76 o 7 14 1 48037.59 53125.79 429.02 o 9 14 1 1439.48 1278.53 105.38 o 11 14 1 49309.96 51783.11 1109.14 o 13 14 1 2775.21 3812.20 177.67 o -14 15 1 765.26 1034.64 135.37 o -12 15 1 4064.47 3478.62 138.78 o -10 15 1 2519.87 2450.06 192.69 o -8 15 1 24496.72 24949.21 449.62 o -6 15 1 19248.37 18790.90 181.23 o -4 15 1 2063.22 2208.66 54.56 o -2 15 1 1023.13 1271.97 87.11 o 0 15 1 3423.24 3638.25 75.87 o 2 15 1 1088.02 703.17 98.89 o 4 15 1 5854.95 5798.32 109.80 o 6 15 1 11.32 7.25 87.59 o 8 15 1 5020.71 5807.04 138.40 o 10 15 1 4543.80 4814.73 142.42 o 12 15 1 262.35 664.42 142.04 o 14 15 1 3258.91 3635.89 152.50 o -15 16 1 4512.64 4525.36 170.71 o -13 16 1 4080.43 3805.06 151.44 o -11 16 1 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