#------------------------------------------------------------------------------ #$Date: 2018-03-08 09:33:27 +0200 (Thu, 08 Mar 2018) $ #$Revision: 206837 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/10/2021050.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_2021050 _cell_angle_alpha 96.412 _cell_angle_beta 110.682 _cell_angle_gamma 92.900 _cell_length_a 10.7964 _cell_length_b 10.9649 _cell_length_c 14.3692 _exptl_crystal_F_000 836.00 _reflns_d_resolution_high 0.8108 _cod_data_source_file eg3235Isup2.hkl _cod_data_source_block I _shelx_title ' ayy-9 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 97.21 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' 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 1532.24 1480.64 24.05 o 5 0 0 751.01 795.46 19.83 o 7 0 0 1188.54 1261.25 34.19 o 8 0 0 65.39 62.83 3.36 o 9 0 0 1959.80 1952.70 40.60 o 10 0 0 413.17 468.11 9.37 o 11 0 0 396.59 376.66 9.43 o 12 0 0 940.12 904.40 16.60 o -12 1 0 322.19 347.34 6.74 o -11 1 0 265.53 308.16 7.24 o -10 1 0 84.58 89.72 3.57 o -9 1 0 513.52 543.26 13.25 o -8 1 0 56.09 51.13 2.46 o -7 1 0 30.55 37.11 2.28 o -6 1 0 1877.03 1832.68 64.77 o -5 1 0 4582.51 4450.15 144.98 o -4 1 0 791.04 886.59 14.71 o -3 1 0 114.14 153.11 2.54 o 3 1 0 2599.51 2928.85 58.15 o 4 1 0 12.13 8.85 1.61 o 5 1 0 1617.03 1830.67 52.41 o 6 1 0 167.68 147.74 4.32 o 7 1 0 46.70 31.93 2.85 o 8 1 0 16.96 15.89 2.25 o 9 1 0 511.05 520.91 12.08 o 10 1 0 581.24 589.54 11.48 o 11 1 0 77.58 71.45 3.74 o 12 1 0 643.83 600.19 9.90 o -12 2 0 823.85 802.45 18.58 o -11 2 0 1284.69 1286.57 22.43 o -10 2 0 19.49 19.77 3.72 o -9 2 0 1179.51 1154.83 47.54 o -8 2 0 671.04 719.45 15.85 o -7 2 0 46.48 41.82 2.69 o -6 2 0 3741.27 3590.90 89.91 o -5 2 0 3886.30 3866.93 147.49 o -4 2 0 684.95 788.52 10.83 o -3 2 0 3634.58 3402.26 95.37 o -2 2 0 177.17 220.99 3.41 o -1 2 0 179.16 181.13 2.46 o 1 2 0 54.98 46.64 2.04 o 2 2 0 1265.65 1214.45 15.87 o 3 2 0 2553.77 2649.79 95.21 o 4 2 0 902.46 842.44 24.69 o 5 2 0 329.00 357.13 9.61 o 7 2 0 1712.97 1691.78 28.19 o 8 2 0 109.04 106.06 4.14 o 9 2 0 1197.70 1199.47 18.61 o 10 2 0 2989.64 2856.13 40.78 o 11 2 0 26.47 23.45 2.09 o 12 2 0 317.77 294.85 7.40 o -12 3 0 315.71 310.75 7.62 o -11 3 0 896.71 873.96 15.87 o -10 3 0 175.79 177.23 6.59 o -9 3 0 449.45 455.51 15.66 o -8 3 0 976.66 997.76 21.32 o -7 3 0 188.73 183.69 8.12 o -6 3 0 2660.78 2486.12 40.59 o -5 3 0 4931.37 4833.30 134.43 o -4 3 0 5454.04 5359.60 237.90 o -3 3 0 1431.22 1342.27 36.05 o -2 3 0 1476.80 1450.26 30.74 o -1 3 0 309.38 351.10 5.79 o 0 3 0 4215.51 4536.40 126.98 o 1 3 0 108.27 97.93 1.50 o 2 3 0 1863.90 1883.12 26.51 o 3 3 0 1217.62 1317.57 16.66 o 4 3 0 4040.56 3800.17 89.69 o 5 3 0 2664.83 2646.13 54.66 o 6 3 0 898.40 933.29 14.68 o 7 3 0 440.98 451.80 8.62 o 8 3 0 384.12 368.31 6.14 o 9 3 0 142.01 146.36 5.08 o 10 3 0 1010.26 959.70 17.08 o 11 3 0 2.88 0.05 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1076.21 1328.67 21.85 o 1 5 0 2093.52 2332.40 34.09 o 2 5 0 2919.68 3154.18 62.58 o 3 5 0 5.39 6.05 1.20 o 4 5 0 417.20 427.87 5.92 o 5 5 0 1484.24 1469.78 36.65 o 6 5 0 685.93 675.70 10.27 o 7 5 0 20.16 19.57 1.64 o 8 5 0 227.58 225.50 6.24 o 9 5 0 64.61 56.52 2.82 o 10 5 0 153.36 138.32 6.36 o 11 5 0 0.73 -5.73 3.82 o -11 6 0 25.85 39.26 4.50 o -10 6 0 85.31 78.37 8.12 o -9 6 0 207.20 194.54 5.39 o -8 6 0 6.47 3.44 1.37 o -7 6 0 86.15 86.04 2.48 o -6 6 0 100.95 104.38 3.43 o -5 6 0 333.75 360.74 5.86 o -4 6 0 867.84 882.07 15.00 o -3 6 0 1100.90 1180.29 17.00 o -2 6 0 785.11 834.84 14.87 o -1 6 0 620.57 625.75 9.32 o 0 6 0 2539.59 2931.25 64.54 o 1 6 0 1223.07 1288.34 18.51 o 2 6 0 1381.52 1407.11 23.40 o 3 6 0 5.90 4.14 1.30 o 4 6 0 41.84 40.40 3.03 o 5 6 0 362.53 357.94 6.01 o 6 6 0 167.69 161.24 4.97 o 7 6 0 2.80 2.60 1.57 o 8 6 0 84.95 80.95 3.62 o 9 6 0 128.74 101.73 4.01 o 10 6 0 28.13 21.87 2.27 o -11 7 0 0.68 -1.18 2.59 o -10 7 0 7.65 7.80 2.13 o -9 7 0 56.78 56.57 4.25 o -8 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9 8 0 858.34 846.68 15.61 o -10 9 0 105.77 89.31 5.72 o -9 9 0 337.91 312.91 8.23 o -8 9 0 179.80 168.63 6.63 o -7 9 0 113.99 123.59 9.81 o -6 9 0 72.83 77.60 5.06 o -5 9 0 148.15 159.41 3.69 o -4 9 0 147.51 140.22 3.41 o -3 9 0 244.02 263.92 5.87 o -2 9 0 638.03 638.47 11.50 o -1 9 0 35.03 53.41 2.79 o 0 9 0 28.51 32.54 2.36 o 1 9 0 2980.29 3055.66 50.15 o 2 9 0 14.11 9.99 2.37 o 3 9 0 2.63 1.09 1.30 o 4 9 0 259.33 253.43 10.58 o 5 9 0 13.15 10.84 1.99 o 6 9 0 43.17 35.26 2.65 o 7 9 0 10.74 8.74 1.67 o 8 9 0 10.21 10.07 1.58 o -9 10 0 136.95 130.20 8.10 o -8 10 0 295.75 270.05 7.01 o -7 10 0 883.15 859.85 19.25 o -6 10 0 419.14 406.28 10.90 o -5 10 0 310.43 306.61 8.95 o -4 10 0 112.35 117.42 6.02 o -3 10 0 1328.24 1390.58 23.65 o -2 10 0 1511.85 1530.62 25.86 o -1 10 0 55.88 48.50 5.58 o 0 10 0 262.72 311.12 8.31 o 1 10 0 1132.69 1259.87 21.47 o 2 10 0 2.38 1.23 1.59 o 3 10 0 541.28 597.11 10.95 o 4 10 0 966.86 986.94 17.59 o 5 10 0 28.17 35.92 2.86 o 6 10 0 713.60 677.24 10.97 o 7 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149.35 4.13 o 0 -13 1 79.71 71.76 4.99 o 1 -13 1 1.40 -1.49 1.89 o 2 -13 1 191.00 212.90 6.03 o 3 -13 1 689.70 647.67 10.75 o 4 -13 1 2.13 -1.09 1.85 o -4 -12 1 0.71 -2.42 2.28 o -3 -12 1 1026.30 1065.96 16.19 o -2 -12 1 570.61 597.42 12.86 o -1 -12 1 2.22 1.27 1.65 o 0 -12 1 596.52 691.07 12.79 o 1 -12 1 592.72 597.72 9.84 o 2 -12 1 236.24 226.69 5.06 o 3 -12 1 1886.60 2030.46 29.81 o 4 -12 1 836.35 838.73 13.21 o 5 -12 1 186.65 176.62 5.70 o 6 -12 1 788.41 812.51 15.27 o -6 -11 1 972.04 964.83 15.02 o -5 -11 1 282.89 267.29 5.69 o -4 -11 1 47.27 51.71 3.06 o -3 -11 1 1539.93 1566.78 23.13 o -2 -11 1 838.52 910.77 13.88 o -1 -11 1 10.63 10.65 1.71 o 0 -11 1 839.34 905.76 16.06 o 1 -11 1 998.07 1080.45 16.28 o 2 -11 1 18.98 20.08 2.15 o 3 -11 1 3194.58 3170.69 45.35 o 4 -11 1 633.94 664.88 10.72 o 5 -11 1 12.94 7.26 2.44 o 6 -11 1 407.96 381.69 8.42 o 7 -11 1 737.45 714.21 13.61 o -7 -10 1 336.25 311.92 6.12 o -6 -10 1 714.39 690.04 11.11 o -5 -10 1 333.66 334.74 6.31 o -4 -10 1 460.70 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8.06 o 9 -7 1 554.26 567.82 12.87 o 10 -7 1 146.27 164.64 5.33 o -10 -6 1 287.25 278.85 6.42 o -9 -6 1 164.95 170.30 4.95 o -8 -6 1 1.95 2.14 2.20 o -7 -6 1 307.85 290.11 5.66 o -6 -6 1 494.39 469.72 7.51 o -5 -6 1 105.24 102.30 4.15 o -4 -6 1 866.62 859.89 22.82 o -3 -6 1 19.34 12.13 1.02 o -2 -6 1 168.82 165.75 4.05 o -1 -6 1 1173.26 1233.37 17.73 o 0 -6 1 1150.65 1165.69 19.53 o 1 -6 1 7098.66 7915.47 221.38 o 2 -6 1 1347.18 1370.29 17.57 o 3 -6 1 1681.91 1682.76 21.48 o 4 -6 1 2.88 12.88 1.23 o 5 -6 1 947.87 967.77 14.22 o 6 -6 1 1056.51 1130.91 16.63 o 7 -6 1 1.12 -1.15 1.24 o 8 -6 1 319.55 330.43 8.01 o 9 -6 1 1268.33 1261.24 26.23 o 10 -6 1 177.35 168.33 9.86 o 11 -6 1 134.84 134.80 7.00 o -11 -5 1 2.04 -1.40 3.62 o -10 -5 1 107.99 110.75 4.76 o -9 -5 1 15.44 8.19 3.11 o -8 -5 1 15.73 15.30 1.34 o -7 -5 1 25.24 21.56 1.69 o -6 -5 1 131.37 113.12 2.46 o -5 -5 1 195.19 178.70 3.42 o -4 -5 1 570.34 606.52 9.10 o -3 -5 1 526.59 579.80 11.79 o -2 -5 1 970.15 983.60 17.48 o -1 -5 1 5335.03 6152.94 264.82 o 0 -5 1 0.95 6.80 0.76 o 1 -5 1 3780.99 4061.45 110.94 o 2 -5 1 4979.01 5287.41 190.29 o 3 -5 1 1091.53 1167.31 15.01 o 4 -5 1 287.58 344.01 5.45 o 5 -5 1 585.34 611.39 9.22 o 6 -5 1 109.47 109.97 2.46 o 7 -5 1 3.57 4.48 1.24 o 8 -5 1 36.13 40.30 2.32 o 9 -5 1 254.64 231.92 10.53 o 10 -5 1 92.92 79.04 7.83 o 11 -5 1 23.13 22.33 3.72 o -11 -4 1 60.58 46.36 4.44 o -10 -4 1 415.62 391.47 8.10 o -9 -4 1 19.98 15.26 1.87 o -8 -4 1 48.23 41.63 2.06 o -7 -4 1 29.97 19.14 1.51 o -6 -4 1 13.56 8.73 2.23 o -5 -4 1 1762.97 1827.16 26.48 o -4 -4 1 1660.01 1812.98 31.51 o -3 -4 1 240.37 278.76 5.05 o -2 -4 1 1038.18 1134.28 16.85 o -1 -4 1 316.89 386.47 8.08 o 0 -4 1 3756.18 4458.92 117.00 o 1 -4 1 5568.40 5898.31 165.14 o 2 -4 1 2282.53 2269.86 39.73 o 3 -4 1 1148.89 1261.80 18.08 o 4 -4 1 68.47 69.66 1.80 o 5 -4 1 55.83 50.34 3.34 o 6 -4 1 26.31 22.91 1.50 o 7 -4 1 759.84 790.55 16.59 o 8 -4 1 16.37 12.66 3.87 o 9 -4 1 0.04 -1.74 3.58 o 10 -4 1 16.69 17.26 3.31 o 11 -4 1 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