#------------------------------------------------------------------------------ #$Date: 2019-03-12 05:32:28 +0200 (Tue, 12 Mar 2019) $ #$Revision: 214087 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/28/2242866.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_2242866 _cell_angle_alpha 90.000 _cell_angle_beta 103.161 _cell_angle_gamma 90.000 _cell_length_a 11.5584 _cell_length_b 12.9709 _cell_length_c 20.7610 _exptl_crystal_F_000 1448.00 _reflns_d_resolution_high 0.7306 _cod_data_source_file su5488Isup2.hkl _cod_data_source_block I _shelx_title ' JYY144 IN P2(1)/C' _shelx_refln_list_code 4 _shelx_f_calc_maximum 351.73 _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 0 188.87 204.30 5.24 o 2 0 0 2638.65 2990.81 48.95 o 3 0 0 203.31 216.56 8.69 o 4 0 0 212.34 209.56 9.74 o 5 0 0 38.93 116.67 6.13 o 6 0 0 3792.27 3604.86 62.19 o 7 0 0 5408.16 5716.12 96.30 o 8 0 0 426.44 470.09 14.26 o 9 0 0 121.63 124.26 8.76 o 10 0 0 3188.50 3081.80 68.16 o 11 0 0 19.38 24.23 11.91 o 12 0 0 69.42 80.01 29.41 o 13 0 0 10.75 7.51 16.27 o 14 0 0 1393.69 1322.73 78.84 o 15 0 0 186.07 188.96 35.04 o 1 1 0 77539.38 80618.87 1154.27 o 2 1 0 33105.71 35471.37 646.03 o 3 1 0 22479.12 23406.80 279.40 o 4 1 0 1978.00 1869.13 23.46 o 5 1 0 8202.76 8764.47 100.58 o 6 1 0 13427.57 13470.15 163.77 o 7 1 0 319.53 245.09 6.89 o 8 1 0 2711.99 2889.62 37.54 o 9 1 0 2273.56 2300.49 31.78 o 10 1 0 488.58 446.88 12.21 o 11 1 0 113.36 142.58 8.66 o 12 1 0 34.51 53.34 8.87 o 13 1 0 781.01 813.73 32.37 o 14 1 0 388.28 378.72 30.97 o 15 1 0 1699.61 1758.22 97.61 o 0 2 0 123716.85 119947.61 2883.49 o 1 2 0 18973.76 19377.94 290.92 o 2 2 0 3725.97 3744.06 50.05 o 3 2 0 2983.62 3098.83 41.79 o 4 2 0 2825.61 2789.22 33.70 o 5 2 0 9296.48 9191.44 105.33 o 6 2 0 6478.95 6631.37 77.66 o 7 2 0 10313.11 10504.44 129.24 o 8 2 0 5.21 15.37 4.29 o 9 2 0 2614.20 2718.12 46.58 o 10 2 0 359.87 353.01 11.01 o 11 2 0 323.60 347.55 11.46 o 12 2 0 54.42 49.76 9.03 o 13 2 0 105.28 100.11 26.28 o 14 2 0 2280.86 2318.85 113.88 o 1 3 0 387.26 391.11 7.44 o 2 3 0 11261.71 11826.18 153.59 o 3 3 0 1190.30 1164.28 19.73 o 4 3 0 6791.91 6590.15 88.18 o 5 3 0 1958.99 1953.22 38.77 o 6 3 0 18398.58 18524.45 223.97 o 7 3 0 49.60 46.40 4.59 o 8 3 0 5382.41 5285.43 74.75 o 9 3 0 633.06 616.23 15.05 o 10 3 0 276.50 268.74 12.48 o 11 3 0 671.10 631.70 22.30 o 12 3 0 53.99 58.11 17.52 o 13 3 0 2218.65 2159.62 71.79 o 14 3 0 26.22 35.04 21.27 o 0 4 0 147.52 196.37 5.92 o 1 4 0 4352.76 4539.16 60.62 o 2 4 0 7011.01 7016.59 92.53 o 3 4 0 1259.17 1275.97 30.45 o 4 4 0 1420.08 1678.69 27.75 o 5 4 0 7454.71 7507.65 111.09 o 6 4 0 327.74 368.93 10.75 o 7 4 0 3584.54 3341.13 51.64 o 8 4 0 28.21 34.13 4.64 o 9 4 0 429.72 414.72 12.40 o 10 4 0 2384.70 2165.12 40.05 o 11 4 0 659.15 634.36 35.22 o 12 4 0 2097.44 2165.98 56.38 o 13 4 0 457.21 408.64 30.96 o 14 4 0 3978.49 3640.33 160.18 o 1 5 0 6788.54 6737.49 82.63 o 2 5 0 499.04 473.45 9.23 o 3 5 0 6896.05 7563.82 110.90 o 4 5 0 2092.43 2079.21 33.51 o 5 5 0 3008.45 3140.76 45.26 o 6 5 0 2120.30 2001.98 31.42 o 7 5 0 337.34 336.34 9.92 o 8 5 0 5722.51 5728.05 89.07 o 9 5 0 1355.00 1384.89 47.80 o 10 5 0 63.08 74.09 7.52 o 11 5 0 2097.64 1979.07 44.21 o 12 5 0 3.71 -3.71 9.17 o 13 5 0 1787.99 1956.59 54.74 o 14 5 0 9.54 13.77 27.53 o 0 6 0 13397.28 14055.96 224.63 o 1 6 0 57.60 54.73 2.74 o 2 6 0 1122.39 1083.60 17.66 o 3 6 0 279.19 393.36 11.68 o 4 6 0 4735.05 4918.13 74.96 o 5 6 0 1605.75 1580.36 37.28 o 6 6 0 5135.88 5202.94 80.62 o 7 6 0 12070.50 11862.67 174.88 o 8 6 0 253.38 259.46 11.37 o 9 6 0 180.93 184.95 10.48 o 10 6 0 14.33 22.25 6.31 o 11 6 0 628.25 616.53 22.47 o 12 6 0 4400.79 4407.70 86.38 o 13 6 0 15.67 4.11 11.13 o 14 6 0 3441.45 3590.28 147.67 o 1 7 0 2938.17 2955.24 39.05 o 2 7 0 620.16 498.30 9.74 o 3 7 0 2773.05 2891.49 51.60 o 4 7 0 49.15 57.03 6.94 o 5 7 0 965.79 941.47 20.12 o 6 7 0 5146.47 4975.36 78.13 o 7 7 0 1284.92 1276.54 26.45 o 8 7 0 8240.57 8075.70 172.45 o 9 7 0 838.45 756.84 20.47 o 10 7 0 9910.86 9777.72 149.17 o 11 7 0 3236.37 3048.23 132.09 o 12 7 0 56.03 34.09 10.39 o 13 7 0 2398.50 2569.56 67.72 o 0 8 0 1.72 -2.55 2.55 o 1 8 0 5160.73 5445.84 69.11 o 2 8 0 1663.44 1690.99 24.67 o 3 8 0 580.57 534.38 12.37 o 4 8 0 488.56 468.52 13.13 o 5 8 0 3111.56 3058.50 50.82 o 6 8 0 1815.82 1771.19 33.40 o 7 8 0 10258.18 10126.42 151.81 o 8 8 0 2255.28 2196.80 41.05 o 9 8 0 4679.48 4668.90 77.02 o 10 8 0 1278.69 1376.05 28.77 o 11 8 0 290.33 276.79 17.15 o 12 8 0 3624.26 3732.98 76.84 o 13 8 0 327.17 389.47 31.33 o 1 9 0 1714.43 1686.20 26.79 o 2 9 0 2404.21 2224.47 32.01 o 3 9 0 1339.79 1294.73 22.96 o 4 9 0 1059.25 1135.20 25.30 o 5 9 0 14.97 18.35 5.20 o 6 9 0 4868.24 4772.34 76.57 o 7 9 0 72.68 78.14 7.90 o 8 9 0 6200.10 6092.20 96.68 o 9 9 0 636.43 626.23 25.10 o 10 9 0 1771.02 1769.92 42.45 o 11 9 0 2019.71 2093.85 48.66 o 12 9 0 158.26 169.72 15.99 o 13 9 0 3096.68 3019.64 132.65 o 0 10 0 556.52 514.94 17.78 o 1 10 0 1628.90 1604.91 26.70 o 2 10 0 1471.22 1461.83 27.73 o 3 10 0 978.49 969.72 19.29 o 4 10 0 273.88 257.10 9.53 o 5 10 0 1356.50 1373.55 28.37 o 6 10 0 25.64 28.05 6.00 o 7 10 0 4249.51 4262.96 65.10 o 8 10 0 32.84 31.28 7.07 o 9 10 0 2329.77 2248.54 43.99 o 10 10 0 1473.73 1512.90 39.90 o 11 10 0 152.96 138.52 13.84 o 12 10 0 2139.32 2106.11 102.62 o 1 11 0 350.76 349.93 12.06 o 2 11 0 528.60 494.89 14.63 o 3 11 0 8.68 13.00 5.00 o 4 11 0 5.38 4.71 4.70 o 5 11 0 354.17 369.85 12.74 o 6 11 0 4912.58 4967.22 73.52 o 7 11 0 646.93 594.88 18.85 o 8 11 0 4143.54 4163.90 70.82 o 9 11 0 290.26 255.04 14.95 o 10 11 0 62.79 70.13 11.54 o 11 11 0 874.16 868.84 30.75 o 0 12 0 2725.74 2717.30 85.72 o 1 12 0 1.48 -4.20 4.20 o 2 12 0 294.90 273.70 12.08 o 3 12 0 28.87 17.03 5.64 o 4 12 0 252.79 276.66 13.38 o 5 12 0 1484.06 1490.02 31.14 o 6 12 0 426.02 449.47 15.17 o 7 12 0 4507.94 4662.72 70.94 o 8 12 0 219.20 219.88 13.56 o 9 12 0 639.28 607.40 21.39 o 10 12 0 55.43 46.00 11.33 o 11 12 0 17.43 -10.01 16.27 o 1 13 0 2275.10 2295.55 46.88 o 2 13 0 609.27 595.68 17.74 o 3 13 0 587.00 563.54 19.94 o 4 13 0 1263.19 1230.50 27.91 o 5 13 0 106.35 110.74 9.58 o 6 13 0 989.61 1004.38 25.37 o 7 13 0 2.21 2.82 7.05 o 8 13 0 668.26 637.32 21.16 o 9 13 0 583.01 626.68 20.61 o 10 13 0 5.08 -8.42 14.42 o 0 14 0 11490.56 11298.99 268.10 o 1 14 0 353.81 288.68 16.00 o 2 14 0 1906.00 1818.65 40.92 o 3 14 0 325.13 303.70 14.35 o 4 14 0 814.26 783.75 21.75 o 5 14 0 1813.43 1892.00 35.42 o 6 14 0 490.84 540.13 19.25 o 7 14 0 305.30 314.00 14.85 o 8 14 0 271.46 257.27 13.95 o 9 14 0 11.71 13.77 17.52 o 1 15 0 3499.26 3690.04 138.54 o 2 15 0 1107.43 1037.98 29.32 o 3 15 0 230.82 274.95 16.30 o 4 15 0 1168.17 1227.83 29.71 o 5 15 0 1520.04 1571.34 34.94 o 6 15 0 672.23 648.55 21.96 o 7 15 0 390.57 438.41 29.98 o 8 15 0 25.62 22.53 21.27 o 0 16 0 6169.99 6243.69 160.10 o 1 16 0 32.81 22.18 10.84 o 2 16 0 767.76 823.67 27.02 o 3 16 0 326.15 343.71 18.47 o 4 16 0 1099.40 1183.14 33.18 o 5 16 0 1247.18 1282.78 40.80 o 6 16 0 1848.64 1894.63 95.11 o -15 1 1 101.27 101.36 30.03 o -14 1 1 465.99 467.44 33.17 o -13 1 1 668.53 704.63 37.54 o -12 1 1 5.17 5.25 5.58 o -11 1 1 32.17 44.93 6.12 o -10 1 1 703.34 725.74 15.60 o -9 1 1 117.01 121.61 6.11 o -8 1 1 171.41 148.66 6.02 o -7 1 1 92.19 120.02 5.05 o -6 1 1 181.63 268.74 11.94 o -5 1 1 302.58 272.15 6.06 o -4 1 1 4582.51 4840.28 56.50 o -3 1 1 23475.40 25032.06 279.18 o -2 1 1 386.20 345.80 5.58 o -1 1 1 44.06 51.80 1.51 o 0 1 1 482.57 502.60 6.62 o 1 1 1 3425.08 3519.95 46.32 o 2 1 1 357.71 320.16 5.39 o 3 1 1 4498.14 4818.86 55.62 o 4 1 1 1488.98 1552.15 19.96 o 5 1 1 1389.99 1499.91 20.10 o 6 1 1 5411.72 6013.29 71.03 o 7 1 1 132.43 144.33 6.44 o 8 1 1 272.19 255.81 7.53 o 9 1 1 43.05 32.94 4.41 o 10 1 1 24.27 21.69 4.48 o 11 1 1 6.75 8.72 6.67 o 12 1 1 237.01 226.14 16.62 o 13 1 1 71.77 82.87 15.99 o 14 1 1 413.54 435.80 33.17 o 15 1 1 11.13 8.76 21.27 o -15 2 1 388.94 349.14 51.31 o -14 2 1 512.98 510.57 51.31 o -13 2 1 596.70 620.19 38.81 o -12 2 1 74.13 89.98 8.83 o -11 2 1 11.02 20.18 5.41 o -10 2 1 291.44 271.85 11.07 o -9 2 1 289.62 276.90 9.23 o -8 2 1 209.85 219.73 7.12 o -7 2 1 2005.26 1879.08 27.60 o -6 2 1 7.89 6.55 2.29 o -5 2 1 2278.61 2416.60 32.59 o -4 2 1 1566.19 1730.95 23.51 o -3 2 1 11649.88 12237.30 147.29 o -2 2 1 550.76 592.14 10.79 o -1 2 1 1039.04 1138.25 15.90 o 0 2 1 15486.51 15850.57 257.47 o 1 2 1 90.42 109.83 2.60 o 2 2 1 3946.41 4052.67 60.03 o 3 2 1 1812.20 1832.97 24.28 o 4 2 1 68.56 70.06 4.02 o 5 2 1 1686.78 1608.71 21.31 o 6 2 1 69.59 76.04 3.96 o 7 2 1 271.49 286.08 7.12 o 8 2 1 104.73 93.84 5.46 o 9 2 1 1939.50 1952.27 29.93 o 10 2 1 265.64 286.09 9.53 o 11 2 1 78.87 73.78 9.23 o 12 2 1 35.56 25.31 8.21 o 13 2 1 577.53 566.59 26.85 o 14 2 1 44.96 23.78 21.27 o -14 3 1 623.38 636.96 55.06 o -13 3 1 365.79 379.36 33.10 o -12 3 1 566.10 579.83 21.01 o -11 3 1 560.62 575.80 16.04 o -10 3 1 1060.58 1129.61 45.46 o -9 3 1 1.12 1.77 4.07 o -8 3 1 1282.81 1289.78 23.22 o -7 3 1 620.13 607.73 21.38 o -6 3 1 397.93 567.24 10.63 o -5 3 1 6904.77 6696.10 83.26 o -4 3 1 1670.38 1599.50 24.46 o -3 3 1 930.23 962.79 16.44 o -2 3 1 4301.25 4244.23 146.28 o -1 3 1 4275.61 4593.22 76.85 o 0 3 1 20645.01 22574.66 269.67 o 1 3 1 11564.63 12230.96 158.54 o 2 3 1 29597.57 31132.11 371.42 o 3 3 1 3835.96 4065.36 55.39 o 4 3 1 15053.98 15132.47 262.22 o 5 3 1 476.00 437.98 8.54 o 6 3 1 2133.62 2090.66 29.24 o 7 3 1 13.82 10.48 3.33 o 8 3 1 1517.83 1448.52 23.40 o 9 3 1 112.78 122.38 7.36 o 10 3 1 11.42 10.48 4.58 o 11 3 1 1465.44 1409.95 30.34 o 12 3 1 130.39 122.11 17.99 o 13 3 1 96.90 95.76 26.91 o 14 3 1 371.00 349.63 32.70 o -14 4 1 225.74 229.01 38.79 o -13 4 1 734.97 769.61 28.20 o -12 4 1 87.02 70.90 9.87 o -11 4 1 156.47 156.01 10.22 o -10 4 1 1383.00 1379.07 28.75 o -9 4 1 938.84 938.67 19.98 o -8 4 1 5058.17 5225.01 74.43 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3073.23 2955.73 51.44 o -2 5 1 5830.59 5984.07 80.02 o -1 5 1 2648.84 2860.44 34.16 o 0 5 1 10249.12 10853.30 122.77 o 1 5 1 4510.38 4291.79 53.78 o 2 5 1 2498.71 2449.40 38.09 o 3 5 1 414.36 381.48 9.84 o 4 5 1 4440.93 4222.15 58.41 o 5 5 1 4285.42 4535.65 63.26 o 6 5 1 1509.30 1510.64 28.98 o 7 5 1 63.55 54.60 4.87 o 8 5 1 2145.06 2087.93 37.70 o 9 5 1 684.54 708.39 18.66 o 10 5 1 77.28 103.16 9.31 o 11 5 1 546.78 602.53 21.80 o 12 5 1 369.84 400.69 23.87 o 13 5 1 3.95 4.26 10.74 o 14 5 1 328.81 419.22 46.30 o -14 6 1 118.90 116.38 26.28 o -13 6 1 115.52 112.60 15.08 o -12 6 1 40.65 50.25 9.96 o -11 6 1 47.03 47.78 8.03 o -10 6 1 4.76 -5.43 5.43 o -9 6 1 173.24 178.45 10.25 o -8 6 1 3744.73 3718.49 61.20 o -7 6 1 3352.51 3428.55 56.35 o -6 6 1 2069.03 1966.52 34.96 o -5 6 1 2.32 7.34 2.90 o -4 6 1 2168.35 1980.81 33.62 o -3 6 1 1292.91 1077.97 17.71 o -2 6 1 3423.61 3696.01 51.07 o -1 6 1 17705.44 18819.68 211.43 o 0 6 1 503.85 479.52 8.32 o 1 6 1 1052.76 1100.24 14.96 o 2 6 1 791.27 644.74 11.95 o 3 6 1 1475.05 1523.25 23.66 o 4 6 1 381.62 417.75 11.11 o 5 6 1 772.64 803.15 35.01 o 6 6 1 3084.19 3210.49 52.59 o 7 6 1 922.73 960.38 21.28 o 8 6 1 655.63 658.35 17.49 o 9 6 1 23.56 13.89 7.40 o 10 6 1 46.03 36.31 9.03 o 11 6 1 34.80 26.93 8.39 o 12 6 1 1.47 -5.88 9.74 o 13 6 1 1640.76 1739.62 51.84 o 14 6 1 0.09 -7.39 13.69 o -14 7 1 30.93 13.77 21.27 o -13 7 1 263.27 251.42 20.80 o -12 7 1 3.92 3.42 8.42 o -11 7 1 869.91 847.03 24.19 o -10 7 1 18.10 13.97 7.36 o -9 7 1 2.34 1.40 5.63 o -8 7 1 108.62 117.78 8.51 o -7 7 1 4753.98 4735.55 98.56 o -6 7 1 2661.45 2803.63 47.65 o -5 7 1 7215.21 7665.68 115.02 o -4 7 1 2919.53 2913.95 47.50 o -3 7 1 1918.74 2127.14 29.47 o -2 7 1 11.54 9.21 2.43 o -1 7 1 908.23 866.06 12.97 o 0 7 1 69.87 50.12 3.01 o 1 7 1 2587.59 2362.55 32.28 o 2 7 1 1671.26 1870.63 28.38 o 3 7 1 1232.40 1135.81 19.19 o 4 7 1 92.75 64.96 5.36 o 5 7 1 241.82 263.10 9.98 o 6 7 1 51.01 78.01 6.50 o 7 7 1 198.89 177.46 12.36 o 8 7 1 336.91 324.31 12.93 o 9 7 1 355.04 374.29 13.61 o 10 7 1 649.07 632.79 33.48 o 11 7 1 10.03 11.06 7.95 o 12 7 1 107.49 125.86 15.83 o 13 7 1 102.72 98.45 16.17 o -13 8 1 111.17 135.98 19.78 o -12 8 1 10.55 5.76 8.49 o -11 8 1 41.47 51.07 9.99 o -10 8 1 80.67 83.22 12.20 o -9 8 1 0.98 6.90 8.82 o -8 8 1 567.05 543.64 16.89 o -7 8 1 159.59 122.25 8.79 o -6 8 1 209.30 194.53 9.95 o -5 8 1 2410.33 2334.31 40.44 o -4 8 1 1440.83 1359.46 26.00 o -3 8 1 336.55 288.35 8.97 o -2 8 1 68.80 64.93 4.21 o -1 8 1 440.80 437.95 9.44 o 0 8 1 1.02 3.06 1.94 o 1 8 1 453.13 495.43 9.95 o 2 8 1 6.59 4.94 2.59 o 3 8 1 50.38 79.99 5.85 o 4 8 1 3389.81 3467.23 55.90 o 5 8 1 419.43 424.89 13.08 o 6 8 1 321.37 315.55 11.93 o 7 8 1 652.34 620.44 17.46 o 8 8 1 220.14 250.85 11.96 o 9 8 1 1218.71 1209.20 27.54 o 10 8 1 136.71 130.23 12.30 o 11 8 1 521.01 476.66 25.47 o 12 8 1 2.11 -9.33 15.50 o 13 8 1 476.06 593.46 37.13 o -13 9 1 250.20 246.53 37.54 o -12 9 1 536.21 571.84 36.31 o -11 9 1 682.62 705.54 23.89 o -10 9 1 169.03 172.61 11.90 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