#------------------------------------------------------------------------------ #$Date: 2018-08-15 05:13:56 +0300 (Wed, 15 Aug 2018) $ #$Revision: 209713 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/25/2242586.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_2242586 _cell_angle_alpha 90.000 _cell_angle_beta 99.335 _cell_angle_gamma 90.000 _cell_length_a 15.8378 _cell_length_b 7.6751 _cell_length_c 19.4851 _exptl_crystal_F_000 996.00 _reflns_d_resolution_high 0.8274 _cod_data_source_file rz5242Isup2.hkl _cod_data_source_block I _shelx_title ' 14.res in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 173.23 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 2 0 0 9992.49 9757.62 108.86 o 4 0 0 1397.06 1332.89 54.79 o 6 0 0 291.84 251.86 25.62 o 8 0 0 6418.34 6622.63 121.67 o 10 0 0 83.44 64.41 36.28 o 12 0 0 314.52 343.62 51.68 o 14 0 0 196.54 205.80 46.26 o 16 0 0 507.30 361.19 95.47 o 18 0 0 1038.88 1356.64 157.20 o 1 1 0 21.36 20.99 5.34 o 2 1 0 8306.43 7728.44 94.39 o 3 1 0 13700.71 13252.69 116.86 o 4 1 0 5133.90 4802.96 66.26 o 5 1 0 435.99 364.12 25.22 o 6 1 0 4385.88 3898.37 71.06 o 7 1 0 41.78 47.67 13.18 o 8 1 0 118.85 138.33 18.39 o 9 1 0 264.54 252.72 25.65 o 10 1 0 22.23 18.35 15.23 o 11 1 0 1144.86 1129.55 69.74 o 12 1 0 1742.39 1857.42 95.77 o 13 1 0 50.86 93.81 29.36 o 14 1 0 9.94 87.02 28.24 o 15 1 0 0.29 -17.11 28.71 o 16 1 0 305.22 327.90 45.54 o 17 1 0 2.97 -33.45 36.16 o 18 1 0 7.75 -15.47 43.87 o 0 2 0 584.87 584.30 37.38 o 1 2 0 247.40 248.80 16.26 o 2 2 0 1741.27 1744.35 40.77 o 3 2 0 469.36 561.20 30.46 o 4 2 0 157.21 164.67 16.53 o 5 2 0 3462.03 3262.39 72.53 o 6 2 0 9.39 -5.81 11.84 o 7 2 0 3798.57 4121.47 81.60 o 8 2 0 599.96 497.28 36.81 o 9 2 0 447.96 373.10 32.68 o 10 2 0 1703.68 1653.35 72.61 o 11 2 0 331.43 327.96 32.41 o 12 2 0 192.67 138.86 31.21 o 13 2 0 388.39 398.86 51.19 o 14 2 0 4.88 49.59 31.12 o 15 2 0 259.25 142.80 48.58 o 16 2 0 6.05 48.31 42.05 o 17 2 0 183.66 110.65 44.84 o 18 2 0 0.31 -23.32 42.76 o 1 3 0 11.33 10.85 9.17 o 2 3 0 608.19 697.82 36.81 o 3 3 0 209.86 132.41 16.73 o 4 3 0 502.57 604.54 36.11 o 5 3 0 522.24 580.06 36.56 o 6 3 0 2440.08 2497.82 73.54 o 7 3 0 2765.87 2904.67 81.16 o 8 3 0 359.31 270.36 32.20 o 9 3 0 1432.40 1419.28 83.78 o 10 3 0 3.07 -11.34 23.17 o 11 3 0 3429.40 3713.34 116.82 o 12 3 0 420.41 330.79 42.76 o 13 3 0 0.14 -32.51 32.51 o 14 3 0 313.35 161.65 49.94 o 15 3 0 3.78 -37.46 37.46 o 16 3 0 1.80 -41.61 41.61 o 17 3 0 280.67 237.13 63.15 o 0 4 0 11263.43 12044.42 164.03 o 1 4 0 2637.14 2620.02 62.82 o 2 4 0 361.56 342.09 27.47 o 3 4 0 598.79 588.87 38.57 o 4 4 0 161.02 170.18 20.31 o 5 4 0 4013.45 4204.72 87.39 o 6 4 0 7.25 17.15 15.81 o 7 4 0 973.49 980.64 52.22 o 8 4 0 280.64 240.93 33.58 o 9 4 0 15.74 17.49 22.80 o 10 4 0 2.14 9.87 36.70 o 11 4 0 911.12 990.95 74.17 o 12 4 0 674.65 671.87 59.88 o 13 4 0 864.83 908.62 71.25 o 14 4 0 9.80 30.79 38.50 o 15 4 0 72.56 105.64 45.60 o 16 4 0 127.63 137.12 55.69 o 17 4 0 73.90 12.84 130.60 o 1 5 0 320.68 287.02 25.06 o 2 5 0 1266.64 1323.32 62.51 o 3 5 0 415.27 405.50 34.19 o 4 5 0 1325.67 1290.05 66.47 o 5 5 0 12.77 3.99 17.98 o 6 5 0 499.15 480.25 41.93 o 7 5 0 254.28 182.52 33.54 o 8 5 0 653.55 615.38 56.22 o 9 5 0 25.35 -28.30 28.30 o 10 5 0 133.00 144.03 31.93 o 11 5 0 12.72 -31.21 33.02 o 12 5 0 175.59 175.03 35.78 o 13 5 0 157.34 179.00 40.44 o 14 5 0 58.57 50.98 39.40 o 15 5 0 35.41 56.30 46.72 o 0 6 0 2055.40 2111.62 143.32 o 1 6 0 1.46 -18.50 18.74 o 2 6 0 601.27 535.15 52.33 o 3 6 0 22.34 0.82 22.43 o 4 6 0 191.79 135.77 31.07 o 5 6 0 26.92 29.18 25.74 o 6 6 0 65.92 53.17 28.17 o 7 6 0 1.24 7.05 27.25 o 8 6 0 951.78 1006.58 75.70 o 9 6 0 0.36 21.91 30.40 o 10 6 0 384.92 323.25 49.74 o 11 6 0 167.65 155.12 40.15 o 12 6 0 11.12 -3.60 36.74 o 13 6 0 18.35 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20187.67 247.31 o 5 0 1 7908.34 7484.49 112.27 o 7 0 1 8.95 4.61 13.28 o 9 0 1 28.36 9.98 18.30 o 11 0 1 105.63 40.04 31.46 o 13 0 1 23.31 17.37 35.37 o 15 0 1 501.93 574.63 91.85 o 17 0 1 153.65 148.17 63.34 o -18 1 1 66.56 75.84 41.83 o -17 1 1 181.38 133.95 42.37 o -16 1 1 104.05 100.85 36.52 o -15 1 1 864.76 902.01 71.27 o -14 1 1 140.23 127.95 30.29 o -13 1 1 782.50 802.88 63.66 o -12 1 1 517.72 587.86 54.07 o -11 1 1 18.17 19.01 18.61 o -10 1 1 250.10 253.67 26.28 o -9 1 1 2266.07 2255.68 71.21 o -8 1 1 55.46 42.45 14.35 o -7 1 1 2177.58 2068.39 61.54 o -6 1 1 463.83 437.64 28.22 o -5 1 1 1698.20 1686.91 46.88 o -4 1 1 7072.70 7380.88 78.12 o -3 1 1 36.30 6.90 8.00 o -2 1 1 1446.97 1250.77 27.57 o -1 1 1 11787.81 11825.95 79.44 o 0 1 1 356.67 271.45 17.87 o 1 1 1 17078.37 17337.71 99.30 o 2 1 1 267.04 248.68 16.21 o 3 1 1 11131.39 11355.46 108.04 o 4 1 1 989.04 1003.10 40.25 o 5 1 1 1544.49 1442.04 48.49 o 6 1 1 11.88 21.29 11.21 o 7 1 1 1045.66 1054.85 51.45 o 8 1 1 39.42 21.15 14.46 o 9 1 1 3393.22 3603.40 86.12 o 10 1 1 24.53 35.61 17.02 o 11 1 1 1015.90 1058.79 68.53 o 12 1 1 249.93 195.72 30.00 o 13 1 1 5.59 11.04 25.03 o 14 1 1 0.54 -25.29 25.29 o 15 1 1 48.67 69.06 39.33 o 16 1 1 30.23 52.05 46.42 o 17 1 1 42.03 140.50 43.78 o 18 1 1 7.87 22.79 47.81 o -18 2 1 174.25 174.97 50.11 o -17 2 1 231.51 244.35 46.76 o -16 2 1 14.10 -40.63 40.63 o -15 2 1 3.35 -1.12 34.27 o -14 2 1 7.84 -15.86 33.40 o -13 2 1 216.96 205.99 39.82 o -12 2 1 1.55 -22.59 22.59 o -11 2 1 867.50 853.84 51.00 o -10 2 1 265.41 199.12 26.90 o -9 2 1 369.94 332.33 29.93 o -8 2 1 6178.89 6593.95 104.99 o -7 2 1 74.64 41.30 13.32 o -6 2 1 2579.45 2472.76 63.41 o -5 2 1 128.14 47.67 13.68 o -4 2 1 5254.93 5228.36 79.37 o -3 2 1 78.01 39.71 9.98 o -2 2 1 3670.28 3779.99 54.90 o -1 2 1 1.61 -0.74 6.33 o 0 2 1 291.79 220.04 16.55 o 1 2 1 7220.23 7782.49 74.95 o 2 2 1 13291.38 14941.11 109.35 o 3 2 1 1479.34 1531.62 44.20 o 4 2 1 804.56 675.66 30.85 o 5 2 1 2011.10 2002.58 68.71 o 6 2 1 71.88 43.94 12.74 o 7 2 1 467.07 365.67 30.14 o 8 2 1 145.18 91.19 17.06 o 9 2 1 1395.30 1438.20 68.70 o 10 2 1 2460.31 2349.62 88.86 o 11 2 1 182.15 172.00 27.24 o 12 2 1 1550.88 1601.47 95.73 o 13 2 1 84.32 104.89 30.25 o 14 2 1 0.39 -35.82 35.82 o 15 2 1 390.65 429.88 71.79 o 16 2 1 0.77 0.21 42.94 o 17 2 1 1.49 9.87 47.69 o 18 2 1 257.39 287.99 52.73 o -17 3 1 76.44 27.37 43.72 o -16 3 1 1.39 28.41 41.32 o -15 3 1 204.03 117.92 43.12 o -14 3 1 1581.84 1654.73 112.97 o -13 3 1 295.38 294.88 49.51 o -12 3 1 1612.93 1800.73 92.15 o -11 3 1 179.96 157.78 27.68 o -10 3 1 1881.60 2146.65 95.03 o -9 3 1 31.05 36.52 20.02 o -8 3 1 86.00 72.47 19.77 o -7 3 1 1119.48 1143.27 52.25 o -6 3 1 2232.51 2308.41 99.25 o -5 3 1 351.33 366.13 29.64 o -4 3 1 600.09 503.21 36.40 o -3 3 1 20.17 12.11 11.74 o -2 3 1 832.47 717.96 32.63 o -1 3 1 5.66 20.10 9.38 o 0 3 1 264.47 257.21 21.35 o 1 3 1 15.02 24.24 10.21 o 2 3 1 6936.65 7253.86 89.64 o 3 3 1 4.02 14.61 10.55 o 4 3 1 538.44 460.38 31.84 o 5 3 1 1133.17 1386.52 51.77 o 6 3 1 1802.46 1893.41 57.93 o 7 3 1 23.28 39.99 14.91 o 8 3 1 1559.24 1716.89 88.43 o 9 3 1 36.14 37.66 19.67 o 10 3 1 4.32 -3.98 20.28 o 11 3 1 118.36 100.31 28.82 o 12 3 1 810.86 801.10 61.33 o 13 3 1 140.85 125.82 36.97 o 14 3 1 337.18 402.90 54.65 o 15 3 1 5.96 18.53 38.73 o 16 3 1 353.37 336.92 71.59 o 17 3 1 0.14 -36.39 44.44 o -17 4 1 28.29 38.46 48.42 o -16 4 1 413.23 369.66 61.28 o -15 4 1 37.81 -11.20 40.30 o -14 4 1 417.87 475.93 63.15 o -13 4 1 1116.19 1149.12 79.79 o -12 4 1 20.33 81.25 31.64 o -11 4 1 743.71 761.85 63.21 o -10 4 1 996.53 1015.57 81.69 o -9 4 1 155.84 139.38 33.21 o -8 4 1 1213.67 1246.99 72.75 o -7 4 1 128.48 89.91 18.96 o -6 4 1 1222.41 1170.90 62.09 o -5 4 1 1.24 6.78 14.78 o -4 4 1 966.63 1083.14 57.36 o -3 4 1 2377.60 2495.11 65.05 o -2 4 1 264.40 226.82 21.17 o -1 4 1 535.77 497.31 31.23 o 0 4 1 2168.50 1952.81 53.31 o 1 4 1 987.26 1226.86 47.73 o 2 4 1 4465.02 4517.56 80.47 o 3 4 1 758.38 760.99 41.92 o 4 4 1 53.01 21.59 13.54 o 5 4 1 511.82 443.23 31.74 o 6 4 1 658.47 696.14 42.47 o 7 4 1 166.12 187.39 24.17 o 8 4 1 763.49 761.91 60.18 o 9 4 1 420.34 504.94 51.67 o 10 4 1 1054.47 947.81 71.92 o 11 4 1 11.55 -2.98 26.13 o 12 4 1 137.89 84.97 30.85 o 13 4 1 20.49 48.35 34.17 o 14 4 1 136.79 129.70 44.67 o 15 4 1 144.29 66.23 45.45 o 16 4 1 77.16 99.42 46.03 o -15 5 1 117.25 112.61 50.68 o -14 5 1 138.51 195.10 45.11 o -13 5 1 9.71 -34.87 34.87 o -12 5 1 9.66 -12.76 31.42 o -11 5 1 13.57 20.94 36.69 o -10 5 1 139.92 125.98 36.37 o -9 5 1 282.40 254.28 43.47 o -8 5 1 64.06 38.45 35.03 o -7 5 1 1438.22 1643.63 91.16 o -6 5 1 278.63 216.91 29.65 o -5 5 1 74.70 31.60 17.93 o -4 5 1 2295.87 2528.23 94.36 o -3 5 1 129.54 97.63 20.01 o -2 5 1 2877.60 3110.93 74.21 o -1 5 1 993.88 1009.27 50.60 o 0 5 1 773.34 850.69 43.92 o 1 5 1 1063.08 1062.78 49.50 o 2 5 1 216.24 170.56 20.89 o 3 5 1 1539.11 1620.87 70.44 o 4 5 1 801.09 742.78 46.67 o 5 5 1 810.74 809.13 48.42 o 6 5 1 352.73 362.28 34.35 o 7 5 1 56.67 38.54 25.71 o 8 5 1 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154.18 139.96 48.99 o -12 7 1 57.38 53.48 45.83 o -11 7 1 35.88 144.87 46.13 o -10 7 1 70.55 72.88 41.36 o -9 7 1 336.79 316.51 59.69 o -8 7 1 48.50 48.73 36.77 o -7 7 1 908.26 979.82 83.09 o -6 7 1 0.77 4.20 36.01 o -5 7 1 151.66 132.41 37.90 o -4 7 1 1.04 -2.16 27.76 o -3 7 1 40.08 59.27 31.99 o -2 7 1 643.26 604.27 67.86 o -1 7 1 78.62 89.88 47.45 o 0 7 1 17.72 8.24 30.35 o 1 7 1 1015.19 1025.88 78.85 o 2 7 1 7.46 -3.11 26.49 o 3 7 1 297.89 288.10 45.37 o 4 7 1 81.05 80.68 29.67 o 5 7 1 206.82 264.55 38.39 o 6 7 1 54.11 112.07 41.58 o 7 7 1 167.41 122.30 42.85 o 8 7 1 5.78 44.45 40.55 o 9 7 1 108.70 75.83 41.83 o 10 7 1 49.62 11.94 42.30 o 11 7 1 421.95 559.18 63.00 o 12 7 1 108.38 53.07 46.68 o -9 8 1 89.24 99.17 48.11 o -8 8 1 41.25 6.59 43.05 o -7 8 1 111.04 45.31 39.04 o -6 8 1 0.91 28.98 38.40 o -5 8 1 1.03 -15.16 39.47 o -4 8 1 91.96 -35.67 35.67 o -3 8 1 493.45 425.91 60.22 o -2 8 1 19.70 26.73 38.40 o -1 8 1 7.91 25.14 37.20 o 0 8 1 257.86 354.12 60.10 o 1 8 1 8.06 -34.77 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o -18 1 2 352.49 344.00 50.34 o -17 1 2 7.63 63.12 38.57 o -16 1 2 6.33 -5.24 34.98 o -15 1 2 49.71 33.63 33.96 o -14 1 2 48.01 3.23 27.27 o -13 1 2 37.74 39.29 24.72 o -12 1 2 935.97 896.94 63.48 o -11 1 2 452.88 402.26 33.23 o -10 1 2 301.23 272.06 26.93 o -9 1 2 56.37 37.87 15.56 o -8 1 2 2300.29 2348.22 69.59 o -7 1 2 266.83 236.85 22.29 o -6 1 2 10924.84 11711.55 118.24 o -5 1 2 1260.22 1255.53 48.51 o -4 1 2 8805.76 8595.81 103.45 o -3 1 2 20353.44 20255.31 123.37 o -2 1 2 2737.83 2573.66 37.86 o -1 1 2 1633.84 1490.41 35.43 o 0 1 2 24543.65 25719.71 134.41 o 1 1 2 4085.40 4040.47 49.93 o 2 1 2 242.45 227.11 16.64 o 3 1 2 2209.95 2037.34 36.97 o 4 1 2 61.27 57.59 9.56 o 5 1 2 3712.85 3511.66 52.85 o 6 1 2 3692.84 3451.06 53.72 o 7 1 2 1336.04 1350.76 50.23 o 8 1 2 8614.11 9011.28 126.80 o 9 1 2 23.39 33.76 15.69 o 10 1 2 2013.83 1995.14 78.32 o 11 1 2 716.28 609.25 49.60 o 12 1 2 143.29 130.20 32.97 o 13 1 2 8.07 -1.92 25.01 o 14 1 2 24.31 9.20 28.87 o 15 1 2 364.62 368.73 46.90 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