#------------------------------------------------------------------------------ #$Date: 2016-12-23 04:15:07 +0200 (Fri, 23 Dec 2016) $ #$Revision: 189331 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/19/2241993.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_2241993 _cell_angle_alpha 90.000 _cell_angle_beta 100.553 _cell_angle_gamma 90.000 _cell_length_a 14.3058 _cell_length_b 9.0983 _cell_length_c 14.7315 _exptl_crystal_F_000 1136.00 _reflns_d_resolution_high 0.7107 _cod_data_source_file hb7640Isup2.hkl _cod_data_source_block I _shelx_title ' fepd in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 361.64 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 14629.13 14246.35 300.59 o 2 0 0 124005.98 122493.95 4155.07 o 3 0 0 79936.66 76445.16 1498.73 o 4 0 0 4895.61 4561.37 76.61 o 5 0 0 50269.44 47430.86 671.76 o 6 0 0 4.63 83.71 12.74 o 7 0 0 53200.79 51299.05 1202.34 o 8 0 0 15546.11 14484.75 243.26 o 9 0 0 1455.43 1427.65 46.34 o 10 0 0 13496.18 12540.18 205.09 o 11 0 0 1984.10 2113.46 61.73 o 12 0 0 4359.77 3963.23 92.91 o 13 0 0 15320.11 14774.69 247.63 o 14 0 0 206.91 389.61 35.55 o 15 0 0 11342.84 10586.18 227.19 o 16 0 0 11956.86 11260.84 236.27 o 17 0 0 769.40 839.23 54.26 o 18 0 0 6929.47 6891.18 162.88 o 19 0 0 673.36 788.74 81.09 o 1 1 0 20184.40 23495.20 290.10 o 2 1 0 6064.53 6374.84 59.34 o 3 1 0 17147.13 18273.46 184.86 o 4 1 0 20056.19 20498.96 219.04 o 5 1 0 7.47 26.89 4.71 o 6 1 0 264.80 259.31 16.14 o 7 1 0 41.75 87.95 10.50 o 8 1 0 103.67 153.48 13.23 o 9 1 0 352.13 418.50 20.25 o 10 1 0 1966.45 1955.54 40.46 o 11 1 0 35.17 85.68 23.73 o 12 1 0 1529.88 1672.41 44.80 o 13 1 0 2989.32 2899.87 56.91 o 14 1 0 728.80 867.59 41.30 o 15 1 0 3474.87 3218.35 64.80 o 16 1 0 14.19 33.08 19.40 o 17 1 0 2543.91 2433.16 59.86 o 18 1 0 560.90 600.00 36.13 o 19 1 0 592.37 668.83 38.52 o 0 2 0 32982.07 42195.80 1103.45 o 1 2 0 1132.96 1283.39 17.03 o 2 2 0 9501.83 10668.27 168.40 o 3 2 0 25.25 60.94 8.90 o 4 2 0 105.82 200.22 8.97 o 5 2 0 4351.65 4201.99 46.94 o 6 2 0 547.58 523.81 13.76 o 7 2 0 8338.04 8153.76 87.02 o 8 2 0 121.01 148.25 11.68 o 9 2 0 4372.70 4108.91 53.12 o 10 2 0 174.32 206.47 19.37 o 11 2 0 297.90 301.79 26.58 o 12 2 0 3241.00 3102.17 57.28 o 13 2 0 104.06 107.68 18.36 o 14 2 0 343.93 386.26 25.82 o 15 2 0 860.94 879.12 38.22 o 16 2 0 9.82 41.49 20.39 o 17 2 0 389.81 429.76 31.30 o 18 2 0 51.76 33.52 22.52 o 19 2 0 128.30 115.85 26.88 o 1 3 0 4283.38 5238.73 50.51 o 2 3 0 4823.25 5469.43 52.57 o 3 3 0 564.87 639.62 25.95 o 4 3 0 1965.58 1876.99 25.08 o 5 3 0 2718.58 2859.12 33.95 o 6 3 0 3851.32 3731.86 42.06 o 7 3 0 13009.73 13069.16 124.32 o 8 3 0 1629.07 1580.56 30.68 o 9 3 0 8734.12 8253.91 133.49 o 10 3 0 7.80 86.40 11.33 o 11 3 0 7583.65 7298.81 88.41 o 12 3 0 988.89 943.85 33.20 o 13 3 0 8468.14 7968.29 109.69 o 14 3 0 2211.80 2215.57 52.01 o 15 3 0 1872.37 1785.45 48.88 o 16 3 0 2002.01 1955.82 52.87 o 17 3 0 254.03 274.20 27.94 o 18 3 0 1528.53 1520.35 51.29 o 19 3 0 41.51 62.79 25.51 o 0 4 0 10587.34 12937.88 162.10 o 1 4 0 932.39 994.18 18.99 o 2 4 0 14333.58 16300.38 157.15 o 3 4 0 1571.37 1450.31 26.57 o 4 4 0 4561.60 4929.31 56.48 o 5 4 0 5289.18 4985.13 53.37 o 6 4 0 542.07 541.24 24.59 o 7 4 0 4569.19 4656.41 60.00 o 8 4 0 3016.04 2969.54 68.78 o 9 4 0 13.56 31.48 9.73 o 10 4 0 2711.54 2714.88 54.11 o 11 4 0 2075.78 2068.41 43.12 o 12 4 0 0.87 21.94 16.15 o 13 4 0 2571.94 2424.99 53.43 o 14 4 0 3215.26 3073.21 62.84 o 15 4 0 188.45 242.52 25.48 o 16 4 0 818.26 815.56 39.03 o 17 4 0 86.00 80.49 24.11 o 18 4 0 974.84 1038.42 45.55 o 1 5 0 36176.23 41182.55 341.92 o 2 5 0 15464.24 16679.84 147.01 o 3 5 0 11948.11 13577.71 152.33 o 4 5 0 56478.49 59979.27 491.79 o 5 5 0 68.17 100.84 10.29 o 6 5 0 36364.03 37138.28 312.26 o 7 5 0 25234.51 25551.82 241.67 o 8 5 0 5516.45 5454.48 62.83 o 9 5 0 38406.18 38364.04 385.50 o 10 5 0 2512.98 2525.70 40.48 o 11 5 0 19081.21 18594.96 187.84 o 12 5 0 10300.05 10235.70 151.00 o 13 5 0 4254.05 4111.71 73.14 o 14 5 0 10788.86 10507.10 140.02 o 15 5 0 41.25 97.62 22.84 o 16 5 0 5619.48 5503.61 94.81 o 17 5 0 3646.73 3606.09 76.31 o 18 5 0 893.67 915.31 44.19 o 0 6 0 2137.88 2744.41 52.79 o 1 6 0 149.02 236.51 17.51 o 2 6 0 2477.99 2842.03 41.15 o 3 6 0 317.47 371.24 16.15 o 4 6 0 4468.77 4514.66 61.26 o 5 6 0 62.31 68.72 12.19 o 6 6 0 3942.83 3950.65 54.59 o 7 6 0 807.21 755.50 36.37 o 8 6 0 2132.76 2098.98 81.32 o 9 6 0 2269.15 2297.20 41.89 o 10 6 0 524.79 602.61 39.57 o 11 6 0 3245.99 3112.79 52.86 o 12 6 0 431.23 529.33 33.65 o 13 6 0 1154.93 1100.64 46.51 o 14 6 0 36.35 73.45 21.95 o 15 6 0 603.25 632.60 39.15 o 16 6 0 371.12 425.00 32.59 o 17 6 0 0.86 -5.84 26.03 o 1 7 0 753.51 945.31 27.69 o 2 7 0 767.83 937.27 26.02 o 3 7 0 401.41 422.40 19.71 o 4 7 0 2523.42 2601.93 42.32 o 5 7 0 933.48 912.31 31.96 o 6 7 0 1181.80 1212.98 37.39 o 7 7 0 339.34 329.94 17.97 o 8 7 0 837.13 804.22 35.59 o 9 7 0 18.25 3.38 20.75 o 10 7 0 192.04 193.48 18.48 o 11 7 0 426.68 463.04 31.57 o 12 7 0 208.65 189.60 23.68 o 13 7 0 422.75 471.29 30.60 o 14 7 0 50.84 125.85 31.27 o 15 7 0 39.38 -14.98 25.94 o 16 7 0 71.73 100.63 30.53 o 0 8 0 5775.02 6209.32 99.54 o 1 8 0 716.08 798.73 29.43 o 2 8 0 10667.24 11242.31 126.20 o 3 8 0 1661.89 1736.34 39.40 o 4 8 0 7759.55 7884.61 96.75 o 5 8 0 5379.62 5321.19 74.06 o 6 8 0 1276.99 1271.78 92.32 o 7 8 0 3894.10 3964.05 63.05 o 8 8 0 1446.16 1331.12 56.61 o 9 8 0 924.20 893.81 32.55 o 10 8 0 542.65 509.12 26.81 o 11 8 0 26.64 60.25 21.09 o 12 8 0 51.88 84.93 26.56 o 13 8 0 48.55 23.46 26.15 o 14 8 0 165.23 178.29 46.14 o 15 8 0 466.68 452.30 41.17 o 1 9 0 862.38 1149.98 43.15 o 2 9 0 2628.86 2831.02 63.23 o 3 9 0 81.90 61.82 20.75 o 4 9 0 3713.17 3828.61 75.47 o 5 9 0 3331.58 3390.30 70.05 o 6 9 0 2748.95 2642.87 105.34 o 7 9 0 9023.04 8999.13 130.54 o 8 9 0 132.46 156.65 36.52 o 9 9 0 10536.39 10264.48 144.48 o 10 9 0 792.35 898.45 66.59 o 11 9 0 5250.93 5205.81 109.10 o 12 9 0 900.80 981.65 64.70 o 13 9 0 1474.46 1440.58 85.28 o 14 9 0 3539.95 3633.83 118.11 o 0 10 0 8316.11 9107.93 190.79 o 1 10 0 1711.71 1918.91 56.62 o 2 10 0 5439.31 5748.72 99.75 o 3 10 0 12258.19 12734.05 172.27 o 4 10 0 535.53 559.39 35.76 o 5 10 0 15091.98 15043.98 196.22 o 6 10 0 4689.83 4790.72 93.83 o 7 10 0 7311.28 7167.25 115.49 o 8 10 0 13352.86 13224.11 187.74 o 9 10 0 232.03 212.67 29.14 o 10 10 0 10488.14 10325.73 150.42 o 11 10 0 1909.81 1782.02 66.36 o 12 10 0 4027.30 4059.86 125.05 o 1 11 0 43.38 100.94 33.01 o 2 11 0 17.33 -16.09 28.25 o 3 11 0 1.63 -16.15 21.37 o 4 11 0 53.01 9.07 25.63 o 5 11 0 39.77 14.69 22.52 o 6 11 0 130.05 107.26 36.12 o 7 11 0 35.96 27.10 23.02 o 8 11 0 32.68 30.03 28.45 o 9 11 0 183.65 174.95 27.79 o 10 11 0 29.49 33.99 53.94 o 0 12 0 146.85 80.39 42.64 o 1 12 0 48.40 9.35 23.48 o 2 12 0 1137.75 1109.13 49.07 o 3 12 0 129.48 96.70 26.88 o 4 12 0 337.83 273.81 32.49 o 5 12 0 0.70 -39.42 21.50 o 6 12 0 260.07 253.84 35.92 o -19 1 1 2309.96 2386.31 63.20 o -18 1 1 112.90 145.51 25.28 o -17 1 1 1858.19 1960.66 53.58 o -16 1 1 2186.28 2205.29 54.82 o -15 1 1 1510.01 1595.52 45.55 o -14 1 1 9352.45 8913.11 138.83 o -13 1 1 3688.83 3683.25 64.79 o -12 1 1 18920.96 18106.95 204.04 o -11 1 1 2426.19 2403.41 49.48 o -10 1 1 13375.62 12524.84 144.48 o -9 1 1 23834.50 23063.05 243.14 o -8 1 1 3193.03 2869.44 45.43 o -7 1 1 27498.85 26654.99 272.78 o -6 1 1 968.58 975.82 18.27 o -5 1 1 16616.83 16054.97 137.09 o -4 1 1 30732.56 31089.45 257.28 o -3 1 1 322.19 348.40 12.82 o -2 1 1 4342.62 4350.99 43.22 o -1 1 1 657.24 752.56 13.48 o 0 1 1 3449.35 3921.26 73.00 o 1 1 1 41221.96 44523.69 438.88 o 2 1 1 11126.66 12734.18 107.50 o 3 1 1 130780.17 134128.16 1389.59 o 4 1 1 59181.59 59922.36 628.53 o 5 1 1 3288.07 2930.48 47.62 o 6 1 1 50634.56 47312.08 424.89 o 7 1 1 1657.68 1960.23 32.72 o 8 1 1 39481.02 36207.54 459.85 o 9 1 1 10306.71 9563.48 114.45 o 10 1 1 17325.27 16349.18 182.39 o 11 1 1 32727.67 30660.65 322.80 o 12 1 1 1604.84 1820.37 43.91 o 13 1 1 14905.63 13985.23 168.28 o 14 1 1 962.21 1000.57 36.71 o 15 1 1 3560.39 3345.73 66.38 o 16 1 1 3649.46 3560.44 71.42 o 17 1 1 19.36 26.18 20.38 o 18 1 1 2605.64 2578.69 64.62 o 19 1 1 272.26 371.99 33.00 o -19 2 1 953.94 923.98 43.45 o -18 2 1 56.76 88.37 24.09 o -17 2 1 3384.88 3338.54 70.58 o -16 2 1 1092.61 1100.66 44.39 o -15 2 1 518.15 537.87 30.38 o -14 2 1 5255.40 5042.15 81.41 o -13 2 1 445.20 532.52 35.68 o -12 2 1 8452.59 7916.34 105.36 o -11 2 1 5636.82 5167.76 76.08 o -10 2 1 7066.70 6335.88 73.18 o -9 2 1 25285.86 25018.69 334.12 o -8 2 1 12.47 68.71 10.83 o -7 2 1 26271.81 25639.82 245.82 o -6 2 1 3535.98 3215.39 40.02 o -5 2 1 18742.77 18723.10 158.83 o -4 2 1 13017.03 12541.48 108.34 o -3 2 1 5171.72 5486.08 53.77 o -2 2 1 35365.41 38849.20 335.23 o -1 2 1 2055.89 2663.00 30.91 o 0 2 1 234.75 249.95 15.22 o 1 2 1 1268.27 1282.09 14.85 o 2 2 1 3262.44 3895.18 44.41 o 3 2 1 1410.12 1508.10 20.01 o 4 2 1 238.77 359.33 14.07 o 5 2 1 2066.50 2072.79 28.14 o 6 2 1 899.44 1070.01 18.95 o 7 2 1 17909.61 17925.66 169.02 o 8 2 1 84.97 83.11 9.58 o 9 2 1 6025.80 5613.71 58.65 o 10 2 1 155.88 155.65 11.50 o 11 2 1 3815.78 3752.84 62.52 o 12 2 1 759.93 795.82 31.12 o 13 2 1 400.39 457.42 26.38 o 14 2 1 2050.00 1908.84 53.01 o 15 2 1 104.78 101.57 20.60 o 16 2 1 160.39 128.20 23.38 o 17 2 1 11.86 12.72 27.65 o 18 2 1 3.57 -15.52 20.76 o 19 2 1 83.62 41.49 24.67 o -19 3 1 568.52 647.08 39.47 o -18 3 1 2512.60 2498.27 63.25 o -17 3 1 431.92 532.62 33.70 o -16 3 1 2134.73 2069.48 53.94 o -15 3 1 2600.72 2573.38 58.35 o -14 3 1 722.37 724.79 33.41 o -13 3 1 4118.86 3927.23 68.32 o -12 3 1 145.86 210.04 24.42 o -11 3 1 1814.26 1707.36 42.25 o -10 3 1 8285.36 7987.96 86.40 o -9 3 1 546.32 535.56 27.67 o -8 3 1 7224.06 6934.52 104.10 o -7 3 1 5993.14 6007.48 61.56 o -6 3 1 4943.72 4710.19 50.07 o -5 3 1 11025.09 10984.43 99.02 o -4 3 1 10.61 3.26 6.25 o -3 3 1 21328.16 22567.50 189.28 o -2 3 1 2035.47 2144.96 30.74 o -1 3 1 8642.97 10096.63 115.25 o 0 3 1 10114.47 11375.36 100.10 o 1 3 1 491.56 590.35 18.87 o 2 3 1 731.71 673.25 14.46 o 3 3 1 526.58 480.41 16.97 o 4 3 1 387.05 533.63 21.19 o 5 3 1 1506.59 1417.67 22.57 o 6 3 1 1060.37 1113.84 25.63 o 7 3 1 1752.64 1848.11 28.05 o 8 3 1 3253.54 3130.05 40.12 o 9 3 1 396.74 436.14 15.93 o 10 3 1 1120.30 1044.79 36.52 o 11 3 1 1484.04 1471.50 31.66 o 12 3 1 334.01 333.23 23.45 o 13 3 1 1787.13 1782.09 45.58 o 14 3 1 82.74 70.95 21.59 o 15 3 1 314.36 294.03 26.46 o 16 3 1 650.85 634.55 33.85 o 17 3 1 263.76 228.49 29.66 o 18 3 1 178.38 172.00 26.98 o 19 3 1 203.03 222.62 30.38 o -18 4 1 1485.58 1573.58 52.76 o -17 4 1 57.66 96.22 23.91 o -16 4 1 1958.48 1979.87 53.96 o -15 4 1 360.19 366.83 28.09 o -14 4 1 100.91 143.94 22.01 o -13 4 1 2281.28 2201.75 50.63 o -12 4 1 764.97 709.01 32.34 o -11 4 1 2306.77 2259.57 40.75 o -10 4 1 16970.29 16705.92 174.65 o -9 4 1 66.27 130.96 17.23 o -8 4 1 25227.03 24503.33 211.82 o -7 4 1 8026.47 7879.49 78.49 o -6 4 1 26250.06 27201.04 230.77 o -5 4 1 30045.50 29907.14 251.43 o -4 4 1 11806.55 12668.31 113.67 o -3 4 1 83907.66 91277.38 753.59 o -2 4 1 6894.31 8054.94 75.89 o -1 4 1 45452.57 50609.68 417.50 o 0 4 1 26967.37 31396.69 275.83 o 1 4 1 7811.27 8081.32 87.43 o 2 4 1 17972.78 18609.91 168.50 o 3 4 1 408.74 547.70 17.87 o 4 4 1 36747.41 39026.29 323.49 o 5 4 1 14487.64 14765.87 131.57 o 6 4 1 5340.03 5283.53 56.80 o 7 4 1 15813.71 15708.63 141.08 o 8 4 1 1626.90 1771.09 29.67 o 9 4 1 4446.19 4215.58 86.34 o 10 4 1 12162.14 11825.79 194.28 o 11 4 1 522.68 586.78 26.74 o 12 4 1 10525.07 9967.63 128.80 o 13 4 1 3477.50 3413.79 92.42 o 14 4 1 3274.80 3167.49 64.90 o 15 4 1 5894.69 5705.14 93.96 o 16 4 1 63.10 79.08 23.38 o 17 4 1 4914.91 5031.67 91.53 o 18 4 1 822.53 857.40 43.10 o -18 5 1 425.49 377.77 33.18 o -17 5 1 804.00 830.48 40.45 o -16 5 1 1937.42 2078.24 56.08 o -15 5 1 5.02 36.20 20.58 o -14 5 1 596.66 671.27 51.46 o -13 5 1 152.07 186.40 26.36 o -12 5 1 1319.28 1304.61 40.33 o -11 5 1 25.38 51.32 14.48 o -10 5 1 2622.71 2612.71 40.98 o -9 5 1 236.84 381.69 48.23 o -8 5 1 761.30 767.29 41.04 o -7 5 1 1.42 82.53 16.56 o -6 5 1 951.09 986.73 56.65 o -5 5 1 3.90 45.01 9.00 o -4 5 1 8.05 22.43 10.52 o -3 5 1 271.58 349.18 21.07 o -2 5 1 568.55 637.13 17.63 o -1 5 1 1570.98 1825.96 34.17 o 0 5 1 1684.56 1927.17 28.67 o 1 5 1 5028.20 6281.21 64.00 o 2 5 1 1406.67 1515.49 27.72 o 3 5 1 2872.17 3643.76 49.45 o 4 5 1 6042.41 6359.00 65.96 o 5 5 1 1349.87 1556.52 27.50 o 6 5 1 4229.82 4255.42 56.38 o 7 5 1 95.74 83.39 11.92 o 8 5 1 1218.41 1116.46 26.55 o 9 5 1 896.66 951.68 37.85 o 10 5 1 1172.45 1226.25 32.81 o 11 5 1 1601.64 1801.14 70.65 o 12 5 1 680.10 914.25 72.04 o 13 5 1 2556.97 2634.92 58.03 o 14 5 1 9.45 48.01 27.24 o 15 5 1 198.09 192.28 26.28 o 16 5 1 13.18 13.82 21.65 o 17 5 1 10.49 41.88 23.33 o 18 5 1 15.37 28.57 24.11 o -17 6 1 40.15 86.44 23.81 o -16 6 1 1492.51 1499.68 49.80 o -15 6 1 1268.04 1402.21 66.19 o -14 6 1 1016.84 1029.29 40.00 o -13 6 1 2041.36 2067.56 51.68 o -12 6 1 39.19 159.78 46.21 o -11 6 1 3194.84 3120.50 53.16 o -10 6 1 2121.96 2109.43 80.13 o -9 6 1 2425.39 2518.91 41.01 o -8 6 1 8945.64 8711.29 90.94 o -7 6 1 45.03 117.88 18.97 o -6 6 1 9328.28 9676.00 96.43 o -5 6 1 7781.72 8004.99 82.10 o -4 6 1 2946.94 3179.27 41.94 o -3 6 1 22971.42 25080.96 216.49 o -2 6 1 5649.33 6540.08 68.45 o -1 6 1 23281.67 26315.41 245.98 o 0 6 1 15482.95 17170.28 158.14 o 1 6 1 4723.96 5051.51 56.43 o 2 6 1 19798.31 21770.02 190.32 o 3 6 1 111.48 165.45 11.35 o 4 6 1 21393.12 23039.56 219.05 o 5 6 1 11424.04 11662.13 111.59 o 6 6 1 2495.96 2623.81 39.30 o 7 6 1 20774.62 20958.12 187.64 o 8 6 1 269.11 321.56 17.11 o 9 6 1 6991.56 6960.14 85.44 o 10 6 1 6576.76 6569.18 76.08 o 11 6 1 182.46 260.52 26.24 o 12 6 1 9705.76 9154.67 123.42 o 13 6 1 1815.42 1777.82 49.32 o 14 6 1 2036.86 1836.82 51.15 o 15 6 1 3955.07 3839.92 76.25 o 16 6 1 259.57 267.05 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