#------------------------------------------------------------------------------ #$Date: 2019-11-26 07:53:45 +0200 (Tue, 26 Nov 2019) $ #$Revision: 242989 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/18/2021830.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_2021830 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 25.9178 _cell_length_b 25.9178 _cell_length_c 9.4186 _exptl_crystal_F_000 3136.00 _reflns_d_resolution_high 0.8159 _cod_data_source_file yp31992sup3.hkl _cod_data_source_block 2 _shelx_title ' exp_2985 in I41/a # 88' _shelx_refln_list_code 4 _shelx_f_calc_maximum 618.14 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y+3/4, x+1/4, z+1/4' '-x, -y+1/2, z' 'y+1/4, -x+1/4, z+1/4' 'x+1/2, y+1/2, z+1/2' '-y+5/4, x+3/4, z+3/4' '-x+1/2, -y+1, z+1/2' 'y+3/4, -x+3/4, z+3/4' '-x, -y, -z' 'y-3/4, -x-1/4, -z-1/4' 'x, y-1/2, -z' '-y-1/4, x-1/4, -z-1/4' '-x+1/2, -y+1/2, -z+1/2' 'y-1/4, -x+1/4, -z+1/4' 'x+1/2, y, -z+1/2' '-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 2 0 382095.00 356878.53 3252.34 o -2 4 0 138127.39 132874.92 1456.53 o 0 4 0 43.21 35.21 27.47 o 2 4 0 132236.52 131757.89 1437.54 o 4 4 0 36.99 104.43 52.08 o -4 6 0 882.14 529.04 87.66 o -2 6 0 25345.49 25175.27 524.83 o 0 6 0 165018.52 167662.33 1557.06 o 2 6 0 1061.88 1317.10 68.30 o 4 6 0 12824.89 13161.96 181.27 o 6 6 0 108957.42 114489.69 1316.11 o -6 8 0 22907.98 22903.74 451.04 o -4 8 0 31003.27 31849.25 366.17 o -2 8 0 31834.80 32282.95 312.13 o 0 8 0 3984.50 4937.50 108.59 o 2 8 0 61479.36 62710.41 715.54 o 4 8 0 35615.74 33104.71 333.61 o 6 8 0 11253.81 11528.70 127.08 o 8 8 0 10466.06 10363.13 140.45 o -8 10 0 81450.96 88930.66 667.80 o -6 10 0 31432.89 31097.25 467.12 o -4 10 0 39107.43 38335.93 515.14 o -2 10 0 5975.64 6544.30 167.13 o 0 10 0 17569.76 17696.51 254.81 o 2 10 0 577.16 282.09 37.14 o 4 10 0 4884.88 5409.64 146.28 o 6 10 0 10399.49 10613.76 222.68 o 8 10 0 85013.77 87826.82 967.96 o 10 10 0 49846.09 52105.23 451.33 o -10 12 0 2300.45 2560.37 87.42 o -8 12 0 104335.96 104978.98 2034.57 o -6 12 0 9696.71 10818.21 266.37 o -4 12 0 1184.72 1947.10 106.84 o -2 12 0 1171.78 1235.17 83.41 o 0 12 0 29966.60 29730.26 438.12 o 2 12 0 161.12 186.01 36.22 o 4 12 0 5449.39 4864.83 152.34 o 6 12 0 62178.84 62533.75 753.34 o 8 12 0 119.14 54.97 27.59 o 10 12 0 31374.45 32338.65 509.88 o 12 12 0 1371.36 1399.13 98.32 o -12 14 0 31.76 20.11 26.34 o -10 14 0 1714.30 1969.02 123.23 o -8 14 0 8496.52 8130.42 154.58 o -6 14 0 67228.28 66147.50 872.90 o -4 14 0 75357.87 79188.22 972.74 o -2 14 0 1763.22 2100.74 116.25 o 0 14 0 53588.72 53246.69 700.70 o 2 14 0 6324.48 6392.63 191.50 o 4 14 0 8155.89 8439.04 223.46 o 6 14 0 871.77 677.44 65.49 o 8 14 0 21280.97 22020.10 409.34 o 10 14 0 7.11 4.12 24.52 o 12 14 0 8738.41 9110.58 265.85 o 14 14 0 17008.51 16684.37 384.07 o -14 16 0 2126.83 2207.12 159.18 o -12 16 0 209.94 170.60 42.58 o -10 16 0 11119.23 10163.95 291.90 o -8 16 0 943.09 916.12 56.12 o -6 16 0 54.38 74.95 30.30 o -4 16 0 1793.55 2227.06 137.14 o -2 16 0 39462.42 39130.34 622.55 o 0 16 0 13040.22 14090.83 330.64 o 2 16 0 36310.15 38605.73 595.87 o 4 16 0 17641.62 17538.53 366.29 o 6 16 0 1970.88 1807.12 112.10 o 8 16 0 2243.68 2067.67 123.94 o 10 16 0 1475.40 1425.08 105.49 o 12 16 0 5576.01 6094.92 224.97 o 14 16 0 10383.19 10842.77 355.35 o 16 16 0 17038.65 16959.88 457.60 o -16 18 0 734.53 942.62 109.96 o -14 18 0 284.79 242.02 63.36 o -12 18 0 1565.25 1521.68 137.44 o -10 18 0 4886.38 5110.50 157.84 o -8 18 0 1610.06 1612.15 79.09 o -6 18 0 853.56 966.98 81.46 o -4 18 0 19467.04 19789.68 452.36 o -2 18 0 13765.43 15466.42 386.59 o 0 18 0 40172.69 43535.65 697.83 o 2 18 0 8782.95 9126.25 278.14 o 4 18 0 7369.30 7310.31 248.98 o 6 18 0 15990.69 16825.20 389.75 o 8 18 0 10527.83 10040.86 294.65 o 10 18 0 566.40 617.46 56.05 o 12 18 0 379.62 338.65 73.61 o 14 18 0 34331.49 34567.14 683.46 o 16 18 0 183.04 292.44 70.08 o 18 18 0 66.05 68.18 42.02 o -18 20 0 27288.68 28861.51 581.54 o -16 20 0 8821.42 8355.82 308.59 o -14 20 0 3016.36 3066.98 191.42 o -12 20 0 2196.15 2310.54 170.79 o -10 20 0 7939.04 6986.56 203.75 o -8 20 0 289.66 276.07 45.70 o -6 20 0 310.29 282.30 41.37 o -4 20 0 12547.75 13030.60 234.80 o -2 20 0 7411.35 8050.98 209.16 o 0 20 0 13427.37 13200.49 373.10 o 2 20 0 12353.33 12875.66 262.03 o 4 20 0 35349.09 36135.37 467.83 o 6 20 0 495.80 542.75 55.29 o 8 20 0 257.27 132.98 49.18 o 10 20 0 131.41 276.75 68.91 o 12 20 0 5957.26 5709.28 257.44 o 14 20 0 11418.34 11373.34 363.68 o 16 20 0 1510.47 1205.40 116.52 o 18 20 0 8312.01 8306.03 290.59 o 20 20 0 2391.70 2373.34 144.83 o -20 22 0 2371.87 2471.28 132.70 o -18 22 0 0.83 -0.17 39.70 o -16 22 0 2598.47 2742.02 167.45 o -14 22 0 9769.43 10322.54 345.60 o -12 22 0 852.95 951.65 111.29 o -10 22 0 319.90 296.16 70.72 o -8 22 0 156.15 155.16 33.10 o -6 22 0 3308.26 3517.11 131.62 o -4 22 0 215.61 252.16 49.45 o -2 22 0 8854.68 8750.98 174.76 o 0 22 0 9052.96 9798.56 194.79 o 2 22 0 2569.38 2632.05 153.61 o 4 22 0 8784.36 8143.11 213.76 o 6 22 0 217.58 170.71 57.23 o 8 22 0 102.16 30.14 44.40 o 10 22 0 3118.49 2664.95 177.05 o 12 22 0 20033.23 20389.56 498.34 o 14 22 0 1191.44 1229.49 120.81 o 16 22 0 450.90 411.76 70.88 o 18 22 0 859.03 746.73 82.71 o 20 22 0 360.61 286.26 52.63 o 22 22 0 78.15 67.88 27.76 o -18 24 0 1500.35 1516.90 103.03 o -16 24 0 3313.36 3610.61 175.69 o -14 24 0 1590.65 1599.56 127.60 o -12 24 0 2988.15 3243.96 190.11 o -10 24 0 438.74 437.65 80.37 o -8 24 0 37.62 -60.79 63.33 o -6 24 0 82.39 47.43 53.15 o -4 24 0 17948.67 18092.40 475.58 o -2 24 0 6786.56 7367.30 297.41 o 0 24 0 266.85 198.94 69.21 o 2 24 0 7823.33 8036.77 313.87 o 4 24 0 1205.57 1046.55 117.71 o 6 24 0 98.77 110.64 58.46 o 8 24 0 277.38 422.91 84.79 o 10 24 0 16925.78 16658.86 440.95 o 12 24 0 106.62 147.73 59.65 o 14 24 0 7863.16 8162.32 279.53 o 16 24 0 1351.84 1241.19 103.09 o 18 24 0 57.75 63.08 28.34 o -16 26 0 1918.98 1634.38 99.90 o -14 26 0 3597.11 3593.41 167.30 o -12 26 0 2556.51 2537.04 153.70 o -10 26 0 223.75 208.88 55.47 o -8 26 0 4430.50 4236.30 218.03 o -6 26 0 26.33 88.04 57.52 o -4 26 0 104.50 53.67 51.91 o -2 26 0 1143.72 1268.26 124.15 o 0 26 0 4749.56 5329.77 246.20 o 2 26 0 284.02 200.97 68.37 o 4 26 0 2464.82 2393.38 167.25 o 6 26 0 1141.80 965.33 110.58 o 8 26 0 1199.12 1192.23 117.25 o 10 26 0 3814.31 4102.14 200.11 o 12 26 0 4214.17 4318.06 194.98 o 14 26 0 3323.14 3211.59 155.63 o 16 26 0 749.30 662.62 67.80 o -12 28 0 817.28 795.34 72.42 o -10 28 0 9570.81 9944.43 283.03 o -8 28 0 91.18 119.32 44.36 o -6 28 0 5099.46 5542.61 230.07 o -4 28 0 9494.89 9350.91 294.25 o -2 28 0 189.59 138.97 52.83 o 0 28 0 1288.22 930.11 98.46 o 2 28 0 1960.60 2155.15 146.13 o 4 28 0 136.61 148.17 47.46 o 6 28 0 191.67 94.56 46.24 o 8 28 0 9309.80 10131.40 296.15 o 10 28 0 4.52 -3.23 32.77 o 12 28 0 754.65 759.83 71.98 o 14 28 0 874.44 847.75 66.76 o -6 30 0 834.59 712.51 67.91 o -4 30 0 615.52 637.41 68.70 o -2 30 0 2697.70 2864.96 100.61 o 0 30 0 466.24 313.53 53.35 o 2 30 0 311.93 271.02 31.73 o 4 30 0 34.90 39.24 31.95 o 6 30 0 3026.43 2913.89 134.89 o 8 30 0 38.16 12.26 24.01 o 0 1 1 31222.34 31149.74 309.89 o -1 2 1 22687.38 22519.54 197.37 o 1 2 1 20089.81 19866.42 144.51 o -2 3 1 45448.02 44644.32 376.72 o 0 3 1 3914.97 3949.06 67.52 o 2 3 1 96151.51 91830.05 618.84 o -3 4 1 12652.49 13484.35 164.49 o -1 4 1 5756.89 5123.63 102.36 o 1 4 1 14635.78 14626.43 157.81 o 3 4 1 71777.27 72466.77 792.45 o -4 5 1 173056.02 170192.81 1131.93 o -2 5 1 48804.32 49274.07 425.84 o 0 5 1 429.73 197.54 23.51 o 2 5 1 216.15 202.39 28.54 o 4 5 1 151799.88 150704.75 654.26 o -5 6 1 210635.69 211026.59 1095.82 o -3 6 1 16.00 31.62 12.21 o -1 6 1 27215.67 26548.48 304.73 o 1 6 1 795.82 831.13 52.12 o 3 6 1 25696.02 26137.27 286.36 o 5 6 1 6078.02 7403.82 73.67 o -6 7 1 201624.06 203520.42 782.81 o -4 7 1 4067.54 3712.21 62.53 o -2 7 1 9275.23 9104.66 117.52 o 0 7 1 31251.74 30568.43 253.48 o 2 7 1 39844.65 39136.86 297.73 o 4 7 1 36638.68 36936.55 235.37 o 6 7 1 6129.68 6913.10 77.15 o -7 8 1 27828.43 27424.53 211.45 o -5 8 1 1683.73 1818.54 49.36 o -3 8 1 23734.88 24699.16 175.95 o -1 8 1 13085.71 13637.91 105.54 o 1 8 1 18820.79 17816.49 124.67 o 3 8 1 51567.77 51731.95 302.32 o 5 8 1 74773.63 75337.95 413.02 o 7 8 1 23749.52 23238.35 229.87 o -8 9 1 7191.82 7874.64 109.06 o -6 9 1 28380.12 28821.50 414.03 o -4 9 1 5.06 31.38 13.16 o -2 9 1 444.08 465.21 25.39 o 0 9 1 707.34 861.40 25.08 o 2 9 1 1421.07 1950.40 39.01 o 4 9 1 1374.10 1054.00 38.54 o 6 9 1 5802.85 5803.70 112.50 o 8 9 1 7850.15 7602.86 132.17 o -9 10 1 2573.70 2385.97 61.63 o -7 10 1 26621.82 28750.79 244.67 o -5 10 1 73281.55 73377.63 578.25 o -3 10 1 21085.13 23228.92 295.35 o -1 10 1 1.94 17.95 15.74 o 1 10 1 96.21 50.22 10.28 o 3 10 1 147.86 140.30 14.50 o 5 10 1 40764.12 42736.99 377.57 o 7 10 1 38.86 30.31 15.34 o 9 10 1 102385.04 106024.88 802.72 o -10 11 1 7315.53 7917.73 122.17 o -8 11 1 48173.88 49415.00 449.41 o -6 11 1 15575.66 16240.13 214.38 o -4 11 1 3231.83 3250.75 71.57 o -2 11 1 556.49 508.54 38.57 o 0 11 1 3591.34 3982.65 93.15 o 2 11 1 7036.87 6403.77 87.59 o 4 11 1 7384.96 7001.65 95.25 o 6 11 1 22595.86 22936.87 258.18 o 8 11 1 2148.57 2035.20 102.04 o 10 11 1 14081.01 14405.88 213.31 o -11 12 1 1239.84 1109.33 90.28 o -9 12 1 867.96 863.99 42.33 o -7 12 1 25748.38 25144.26 241.08 o -5 12 1 11519.96 10970.43 173.67 o -3 12 1 600.25 905.43 59.85 o -1 12 1 22586.17 21908.18 258.25 o 1 12 1 476.67 387.13 32.13 o 3 12 1 1895.01 1811.07 64.47 o 5 12 1 19.31 29.10 29.25 o 7 12 1 3220.98 3137.76 89.21 o 9 12 1 43.89 18.40 16.48 o 11 12 1 6867.40 6441.27 217.24 o -12 13 1 1956.80 2078.00 130.92 o -10 13 1 2195.39 2100.20 81.52 o -8 13 1 10525.58 10466.53 181.73 o -6 13 1 11733.16 12155.71 239.45 o -4 13 1 21445.97 19811.29 221.43 o -2 13 1 2051.08 2109.32 78.47 o 0 13 1 7704.76 7437.95 232.31 o 2 13 1 5604.23 5293.46 117.04 o 4 13 1 59984.02 61724.63 627.21 o 6 13 1 9451.13 10371.17 172.25 o 8 13 1 19469.24 18698.37 414.77 o 10 13 1 27724.83 29499.97 513.99 o 12 13 1 1157.98 1131.22 98.35 o -13 14 1 7160.79 7134.12 251.67 o -11 14 1 10215.50 9235.38 278.72 o -9 14 1 491.16 494.08 42.52 o -7 14 1 14293.77 14493.93 236.34 o -5 14 1 14125.64 14959.11 224.09 o -3 14 1 169.36 73.89 22.42 o -1 14 1 298.19 193.86 32.71 o 1 14 1 38030.04 37710.98 387.58 o 3 14 1 1829.29 2175.11 78.16 o 5 14 1 4108.84 4212.60 109.57 o 7 14 1 7207.03 6876.64 145.17 o 9 14 1 3929.82 3899.47 168.53 o 11 14 1 22.92 35.84 33.31 o 13 14 1 2078.62 2092.52 136.47 o -14 15 1 1260.49 1457.47 72.29 o -12 15 1 1582.08 1440.12 113.34 o -10 15 1 62.78 67.63 38.93 o -8 15 1 615.18 647.43 48.37 o -6 15 1 1836.22 1628.13 75.42 o -4 15 1 0.31 2.08 32.94 o -2 15 1 13260.54 13037.56 290.11 o 0 15 1 3064.30 2630.14 93.78 o 2 15 1 12073.54 13783.16 216.35 o 4 15 1 7423.89 7763.40 157.51 o 6 15 1 4044.10 3948.51 123.27 o 8 15 1 83.54 40.78 31.24 o 10 15 1 1183.05 862.42 86.44 o 12 15 1 1985.90 2033.22 133.64 o 14 15 1 7408.18 7333.78 197.07 o -15 16 1 3281.40 3243.54 107.75 o -13 16 1 10106.49 10245.91 192.07 o -11 16 1 258.17 205.99 51.83 o -9 16 1 6262.00 6195.01 153.98 o -7 16 1 169.17 91.57 28.66 o -5 16 1 5.72 27.27 26.47 o -3 16 1 32060.93 32806.05 312.43 o -1 16 1 1070.30 835.83 92.13 o 1 16 1 14085.40 14953.32 243.46 o 3 16 1 46.38 51.11 26.23 o 5 16 1 11167.41 10688.79 219.55 o 7 16 1 9628.32 10340.78 290.40 o 9 16 1 3543.99 3385.92 167.77 o 11 16 1 736.08 852.97 89.15 o 13 16 1 49.16 23.82 22.26 o 15 16 1 30.75 -14.65 25.08 o -16 17 1 7869.27 8231.41 218.86 o -14 17 1 163.39 165.24 31.51 o -12 17 1 6403.07 6260.42 149.38 o -10 17 1 6021.38 6335.51 161.53 o -8 17 1 451.29 529.87 36.59 o -6 17 1 399.74 334.43 39.92 o -4 17 1 3910.95 3701.86 117.97 o -2 17 1 1730.43 1950.39 71.17 o 0 17 1 271.35 330.29 45.03 o 2 17 1 42940.40 42612.21 463.95 o 4 17 1 209.19 165.66 29.05 o 6 17 1 2.21 -1.53 30.78 o 8 17 1 1519.78 1722.25 122.58 o 10 17 1 186.82 166.83 43.72 o 12 17 1 10962.30 10988.96 198.97 o 14 17 1 102.82 67.28 22.78 o 16 17 1 6578.96 6553.65 312.57 o -17 18 1 963.39 1116.21 82.82 o -15 18 1 8231.67 8250.99 219.93 o -13 18 1 15305.58 15295.58 243.62 o -11 18 1 621.53 631.86 50.53 o -9 18 1 7567.46 7620.66 135.01 o -7 18 1 595.82 558.87 39.23 o -5 18 1 516.90 498.63 49.04 o -3 18 1 9.26 2.82 33.71 o -1 18 1 28172.01 29394.38 308.00 o 1 18 1 5266.78 5912.48 158.12 o 3 18 1 10277.92 10698.48 212.21 o 5 18 1 7158.93 7173.66 251.26 o 7 18 1 11955.61 12603.89 345.32 o 9 18 1 3847.85 4000.22 115.39 o 11 18 1 267.58 160.53 29.46 o 13 18 1 89.81 56.01 23.15 o 15 18 1 2126.54 1954.12 107.62 o 17 18 1 1559.08 1449.22 92.18 o -18 19 1 9.90 -49.26 49.26 o -16 19 1 607.68 506.13 59.65 o -14 19 1 9132.61 8706.16 228.07 o -12 19 1 6341.34 6556.48 157.08 o -10 19 1 4525.09 4454.96 104.74 o -8 19 1 2666.51 2702.36 69.83 o -6 19 1 457.96 441.44 35.19 o -4 19 1 335.95 401.80 47.32 o -2 19 1 641.16 556.42 47.77 o 0 19 1 12680.87 12915.28 235.40 o 2 19 1 732.27 899.67 53.34 o 4 19 1 16598.65 17092.14 415.74 o 6 19 1 10751.10 10353.09 230.31 o 8 19 1 705.84 673.64 50.43 o 10 19 1 170.96 171.95 27.97 o 12 19 1 504.27 525.85 51.56 o 14 19 1 769.00 777.66 87.56 o 16 19 1 20.72 -19.70 34.64 o 18 19 1 11936.91 11827.57 252.52 o -19 20 1 1127.44 1081.33 72.80 o -17 20 1 7946.34 7858.35 249.10 o -15 20 1 4184.10 3945.73 149.98 o -13 20 1 136.86 94.57 33.72 o -11 20 1 7227.49 7717.67 172.39 o -9 20 1 28.39 12.34 17.93 o -7 20 1 3401.57 3460.84 80.52 o -5 20 1 695.44 700.28 43.44 o -3 20 1 571.75 535.53 39.27 o -1 20 1 3082.78 3094.03 77.77 o 1 20 1 4786.64 4576.07 93.56 o 3 20 1 21298.40 22121.79 244.68 o 5 20 1 2921.84 3041.82 86.43 o 7 20 1 1420.10 1455.07 60.82 o 9 20 1 268.64 218.36 34.92 o 11 20 1 550.39 468.85 45.47 o 13 20 1 3.21 -5.20 31.26 o 15 20 1 4525.12 4550.87 158.27 o 17 20 1 455.82 456.46 54.44 o 19 20 1 466.99 471.74 49.55 o -20 21 1 418.56 379.61 67.05 o -18 21 1 9695.71 9535.64 213.16 o -16 21 1 339.48 371.73 50.69 o -14 21 1 1492.66 1437.34 93.22 o -12 21 1 257.41 333.59 51.64 o -10 21 1 2609.74 2566.28 86.23 o -8 21 1 607.29 544.78 40.11 o -6 21 1 6539.78 6909.25 117.05 o -4 21 1 1690.41 1373.83 61.05 o -2 21 1 1130.25 1301.83 59.67 o 0 21 1 5459.55 5334.91 117.72 o 2 21 1 47.48 34.17 29.04 o 4 21 1 1839.40 1716.90 66.80 o 6 21 1 1161.45 1179.37 56.35 o 8 21 1 8258.07 8411.03 176.08 o 10 21 1 594.47 602.36 49.53 o 12 21 1 4509.17 4762.01 165.13 o 14 21 1 2066.63 2060.14 106.43 o 16 21 1 5803.88 6066.90 176.74 o 18 21 1 235.44 296.04 42.57 o 20 21 1 76.69 48.27 36.11 o -21 22 1 3917.87 3672.57 154.33 o -19 22 1 1819.75 1907.40 126.19 o -17 22 1 1484.91 1485.99 125.19 o -15 22 1 418.74 371.18 50.42 o -13 22 1 2562.46 2503.52 164.63 o -11 22 1 29.63 10.98 28.97 o -9 22 1 113.48 81.49 34.05 o -7 22 1 98.03 65.72 16.89 o -5 22 1 8777.63 8862.07 158.21 o -3 22 1 1091.86 947.05 53.31 o -1 22 1 954.09 720.69 47.09 o 1 22 1 11790.27 11674.66 179.72 o 3 22 1 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