#------------------------------------------------------------------------------ #$Date: 2017-08-23 09:24:40 +0300 (Wed, 23 Aug 2017) $ #$Revision: 199899 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/22/2242289.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_2242289 _cell_angle_alpha 90.000 _cell_angle_beta 94.092 _cell_angle_gamma 90.000 _cell_length_a 5.4258 _cell_length_b 8.9491 _cell_length_c 11.4365 _exptl_crystal_F_000 280.00 _reflns_d_resolution_high 0.8071 _cod_data_source_file zs2386Isup2.hkl _cod_data_source_block I _shelx_title ' sibs_cyclic_try2 in P 21' _shelx_refln_list_code 4 _shelx_f_calc_maximum 62.54 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -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 1 -10 0 49.64 57.03 7.07 o 2 -10 0 21.93 79.90 43.38 o 1 -9 0 49.14 29.23 34.93 o 2 -9 0 43.28 23.92 25.60 o 3 -9 0 119.66 122.28 42.42 o 0 -8 0 217.21 204.09 21.26 o 1 -8 0 183.63 179.38 8.60 o 2 -8 0 23.24 24.04 3.62 o 3 -8 0 69.45 77.98 4.88 o 4 -8 0 54.31 60.69 5.14 o 1 -7 0 111.84 59.32 25.63 o 2 -7 0 4.39 10.13 3.03 o 3 -7 0 550.12 582.48 13.34 o 4 -7 0 86.74 98.78 5.05 o 5 -7 0 33.92 31.53 3.04 o 0 -6 0 643.44 607.09 48.93 o 1 -6 0 738.75 676.59 52.99 o 2 -6 0 37.63 40.19 11.68 o 3 -6 0 77.11 70.07 4.00 o 4 -6 0 197.48 196.90 8.12 o 5 -6 0 104.92 123.73 6.81 o 1 -5 0 35.92 26.47 8.32 o 2 -5 0 210.69 242.06 27.81 o 3 -5 0 100.12 86.03 14.78 o 4 -5 0 351.80 311.77 8.24 o 5 -5 0 78.99 77.03 5.19 o 0 -4 0 315.44 392.17 16.80 o 1 -4 0 276.08 296.84 15.11 o 2 -4 0 259.24 307.78 28.61 o 3 -4 0 34.42 37.99 10.97 o 4 -4 0 69.32 60.60 3.76 o 5 -4 0 111.29 105.09 4.98 o 6 -4 0 72.85 83.15 3.74 o 1 -3 0 710.32 753.38 29.20 o 2 -3 0 1255.94 1409.27 45.04 o 3 -3 0 115.63 114.19 11.44 o 4 -3 0 277.89 246.80 10.00 o 5 -3 0 150.38 138.88 4.87 o 6 -3 0 32.83 41.08 3.20 o 0 -2 0 3902.20 4275.61 97.81 o 1 -2 0 3877.18 4289.50 70.34 o 2 -2 0 92.23 98.42 8.46 o 3 -2 0 75.27 94.30 10.00 o 4 -2 0 127.33 124.93 13.31 o 5 -2 0 54.76 49.09 3.34 o 6 -2 0 9.63 12.98 3.46 o 1 -1 0 225.41 246.72 13.71 o 2 -1 0 1582.53 1697.55 27.10 o 3 -1 0 396.05 394.68 15.21 o 4 -1 0 36.04 29.60 9.44 o 5 -1 0 103.13 95.79 4.80 o 6 -1 0 34.49 34.36 3.40 o 1 0 0 0.76 0.99 2.59 o 2 0 0 361.98 352.67 9.37 o 3 0 0 0.39 3.54 4.91 o 4 0 0 1572.73 1613.77 52.50 o 5 0 0 157.40 147.31 11.61 o 6 0 0 84.55 95.84 4.48 o 2 1 0 1526.07 1633.85 26.07 o 3 1 0 421.51 417.62 23.04 o 4 1 0 27.83 31.48 10.06 o 5 1 0 106.02 102.23 4.78 o 6 1 0 36.40 37.62 4.36 o 0 2 0 3911.50 4668.84 242.64 o 1 2 0 3698.48 4285.00 100.67 o 2 2 0 98.35 109.98 10.55 o 3 2 0 76.96 93.88 23.22 o 4 2 0 116.03 76.07 35.65 o 5 2 0 38.67 35.28 4.54 o 6 2 0 5.28 6.03 4.82 o 1 3 0 657.33 719.81 17.77 o 2 3 0 1197.38 1285.62 35.64 o 3 3 0 107.10 104.87 28.46 o 4 3 0 274.28 193.38 20.85 o 5 3 0 153.60 129.65 9.25 o 6 3 0 32.68 39.99 5.35 o 0 4 0 324.15 411.52 24.74 o 1 4 0 297.79 355.65 25.76 o 2 4 0 281.21 292.69 27.71 o 3 4 0 36.76 128.13 29.65 o 4 4 0 53.50 28.31 33.09 o 5 4 0 133.10 126.94 8.76 o 1 5 0 39.63 52.00 13.41 o 2 5 0 253.43 200.89 26.72 o 3 5 0 104.48 152.24 33.61 o 1 6 0 770.03 850.24 49.52 o 2 6 0 39.89 14.26 22.05 o 3 6 0 81.18 160.99 33.88 o 1 7 0 111.64 92.06 21.15 o -2 -10 1 85.58 81.05 7.85 o -1 -10 1 35.82 32.15 6.03 o 1 -10 1 0.72 -0.35 6.28 o 2 -10 1 16.00 104.63 61.39 o -3 -9 1 34.87 31.82 6.88 o -2 -9 1 16.01 52.36 41.38 o -1 -9 1 4.41 -0.74 6.54 o 0 -9 1 290.54 287.37 18.39 o 1 -9 1 119.68 137.37 18.11 o 2 -9 1 56.50 71.14 29.38 o 3 -9 1 41.43 51.15 4.85 o -4 -8 1 7.25 16.44 5.72 o -3 -8 1 22.25 22.38 3.76 o -2 -8 1 423.54 427.85 24.20 o -1 -8 1 4.66 8.11 4.97 o 0 -8 1 119.07 112.65 8.08 o 1 -8 1 72.36 24.75 17.29 o 2 -8 1 210.12 212.56 23.24 o 3 -8 1 100.94 118.24 7.00 o 4 -8 1 69.73 88.44 5.58 o -5 -7 1 22.41 24.64 2.95 o -4 -7 1 38.22 41.43 3.96 o -3 -7 1 15.35 19.92 2.93 o -2 -7 1 121.49 114.16 11.68 o -1 -7 1 31.03 -24.82 24.82 o 0 -7 1 98.74 120.52 21.44 o 1 -7 1 7.21 -25.86 25.86 o 2 -7 1 140.31 137.83 8.23 o 3 -7 1 130.15 126.92 5.78 o 4 -7 1 1.83 4.82 4.37 o 5 -7 1 60.85 76.12 4.29 o -5 -6 1 10.46 13.52 3.68 o -4 -6 1 66.66 73.50 4.61 o -3 -6 1 80.99 74.66 4.08 o -2 -6 1 338.85 332.93 25.01 o -1 -6 1 28.01 12.83 6.97 o 0 -6 1 233.54 204.16 26.45 o 1 -6 1 196.33 228.75 33.43 o 2 -6 1 101.11 92.39 14.69 o 3 -6 1 59.21 50.43 3.61 o 4 -6 1 101.88 104.74 6.07 o 5 -6 1 54.61 60.59 3.87 o -5 -5 1 129.43 124.99 5.00 o -4 -5 1 70.21 62.20 3.56 o -3 -5 1 45.58 39.39 12.06 o -2 -5 1 285.40 282.16 22.47 o -1 -5 1 212.01 216.49 17.06 o 0 -5 1 228.56 226.10 19.84 o 1 -5 1 180.37 229.75 17.01 o 2 -5 1 1148.45 1147.62 40.12 o 3 -5 1 52.13 42.74 9.11 o 4 -5 1 15.24 13.22 2.76 o 5 -5 1 63.22 67.30 4.98 o -6 -4 1 9.76 9.71 2.42 o -5 -4 1 21.35 24.25 3.30 o -4 -4 1 41.95 41.77 2.95 o -3 -4 1 443.61 434.29 27.30 o -2 -4 1 184.28 199.99 17.18 o -1 -4 1 653.77 663.33 17.39 o 0 -4 1 95.32 95.57 7.16 o 1 -4 1 307.79 332.98 16.50 o 2 -4 1 53.87 53.98 10.77 o 3 -4 1 492.96 533.75 31.21 o 4 -4 1 143.55 125.91 6.82 o 5 -4 1 87.69 85.56 4.57 o 6 -4 1 35.48 42.65 3.67 o -6 -3 1 91.00 110.41 4.44 o -5 -3 1 323.52 322.80 8.40 o -4 -3 1 63.74 59.69 10.09 o -3 -3 1 111.83 126.98 11.93 o -2 -3 1 190.75 193.56 11.38 o -1 -3 1 3819.42 4058.06 57.58 o 0 -3 1 3048.10 3254.44 60.63 o 1 -3 1 307.91 337.61 15.90 o 2 -3 1 844.65 928.38 30.30 o 3 -3 1 1111.37 1262.88 35.07 o 4 -3 1 80.53 75.11 3.81 o 5 -3 1 19.12 16.34 3.07 o 6 -3 1 190.61 210.25 7.36 o -6 -2 1 33.12 31.63 4.00 o -5 -2 1 170.57 169.69 5.29 o -4 -2 1 161.08 143.04 14.24 o -3 -2 1 119.49 113.42 9.60 o -2 -2 1 691.88 743.33 18.33 o -1 -2 1 3851.02 4088.85 40.82 o 0 -2 1 582.25 619.55 21.73 o 1 -2 1 819.51 844.16 18.36 o 2 -2 1 314.79 344.65 14.17 o 3 -2 1 1002.22 1086.35 38.46 o 4 -2 1 114.83 86.39 11.88 o 5 -2 1 22.13 24.29 2.81 o 6 -2 1 123.18 137.26 6.10 o -6 -1 1 32.81 34.14 3.49 o -5 -1 1 54.82 51.37 3.87 o -4 -1 1 25.09 18.53 8.72 o -3 -1 1 1456.99 1591.45 32.35 o -2 -1 1 2136.40 2403.02 39.60 o -1 -1 1 654.05 664.80 24.09 o 0 -1 1 225.94 228.20 9.26 o 1 -1 1 3697.16 4012.94 91.76 o 2 -1 1 471.24 537.59 14.46 o 3 -1 1 459.84 488.61 17.14 o 4 -1 1 110.08 88.69 12.16 o 5 -1 1 112.70 114.27 7.10 o 6 -1 1 109.24 113.12 5.65 o -6 0 1 77.47 80.77 4.25 o -5 0 1 358.02 319.02 20.29 o -4 0 1 309.52 289.93 22.58 o -3 0 1 52.63 51.26 23.86 o -2 0 1 1323.52 1480.41 26.12 o -1 0 1 3194.77 3291.91 49.35 o 0 0 1 730.33 857.53 21.36 o 1 0 1 168.61 203.40 13.35 o 2 0 1 621.66 599.93 13.53 o 3 0 1 719.42 727.39 22.83 o 4 0 1 2.42 6.25 7.53 o 5 0 1 237.12 212.15 6.79 o 6 0 1 70.42 75.54 4.07 o -6 1 1 37.50 37.69 4.35 o -5 1 1 62.12 57.40 3.82 o -4 1 1 12.55 20.88 20.45 o -3 1 1 1417.49 1538.86 45.92 o -2 1 1 2114.92 2241.71 49.52 o -1 1 1 676.84 511.01 116.98 o 0 1 1 217.01 251.00 9.49 o 2 1 1 402.45 452.17 13.00 o 3 1 1 476.41 481.13 23.80 o 4 1 1 113.91 88.36 14.39 o 5 1 1 129.44 128.69 6.70 o 6 1 1 109.64 112.20 5.87 o -6 2 1 35.65 32.23 5.91 o -5 2 1 171.46 172.39 7.46 o -4 2 1 164.20 106.09 35.29 o -3 2 1 104.79 122.02 32.88 o -2 2 1 790.43 841.22 27.68 o -1 2 1 3737.43 3777.09 292.82 o 0 2 1 541.21 721.51 21.60 o 1 2 1 824.13 871.42 22.91 o 2 2 1 345.18 381.09 14.03 o 3 2 1 984.58 1038.21 28.18 o 4 2 1 121.27 118.84 19.56 o 5 2 1 22.65 21.57 3.82 o 6 2 1 124.75 119.32 8.19 o -6 3 1 91.35 104.84 7.50 o -5 3 1 321.30 305.15 13.88 o -4 3 1 64.25 41.79 14.18 o -3 3 1 104.75 148.26 42.03 o -2 3 1 177.48 164.42 13.91 o -1 3 1 3802.94 4308.85 57.82 o 0 3 1 3015.73 3789.00 144.51 o 1 3 1 375.88 418.43 17.19 o 2 3 1 779.35 873.20 33.97 o 3 3 1 1152.21 1108.93 39.03 o 4 3 1 83.16 38.17 31.99 o 5 3 1 24.06 18.28 5.49 o -6 4 1 7.52 5.88 3.72 o -5 4 1 16.52 15.30 4.91 o -4 4 1 43.25 40.06 17.44 o -3 4 1 445.94 459.89 87.93 o -2 4 1 160.40 176.91 15.40 o -1 4 1 596.72 596.94 36.10 o 0 4 1 86.38 101.28 10.05 o 1 4 1 311.47 367.97 24.34 o 2 4 1 67.19 61.68 14.54 o 3 4 1 491.85 546.08 42.69 o 4 4 1 141.91 98.77 36.83 o -3 5 1 57.48 170.99 37.40 o 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187.26 182.41 6.98 o -2 -7 2 51.95 52.83 3.99 o -1 -7 2 173.61 163.78 8.96 o 0 -7 2 325.30 340.57 28.52 o 1 -7 2 502.82 565.38 26.60 o 2 -7 2 85.61 85.77 4.67 o 3 -7 2 185.45 214.32 10.88 o 4 -7 2 50.38 62.28 4.22 o 5 -7 2 92.77 108.05 6.63 o -5 -6 2 22.39 23.77 3.64 o -4 -6 2 63.77 59.19 4.28 o -3 -6 2 152.15 142.66 5.94 o -2 -6 2 144.60 148.51 17.69 o -1 -6 2 68.52 77.98 11.71 o 0 -6 2 20.87 8.37 12.10 o 1 -6 2 213.55 243.73 33.01 o 2 -6 2 154.57 149.13 16.72 o 3 -6 2 261.04 231.49 12.99 o 4 -6 2 43.32 39.22 3.98 o 5 -6 2 10.14 10.88 2.08 o -5 -5 2 75.13 76.91 4.87 o -4 -5 2 9.68 7.52 2.81 o -3 -5 2 292.32 296.84 24.51 o -2 -5 2 485.98 538.59 29.99 o -1 -5 2 126.64 117.42 12.75 o 0 -5 2 790.82 774.35 30.69 o 1 -5 2 551.23 545.18 24.82 o 2 -5 2 122.49 142.68 12.62 o 3 -5 2 185.37 160.81 8.10 o 4 -5 2 131.37 130.83 5.85 o 5 -5 2 131.10 146.75 5.25 o -6 -4 2 9.37 8.97 2.35 o -5 -4 2 1.20 1.10 2.65 o -4 -4 2 44.05 43.15 3.08 o -3 -4 2 475.19 474.12 28.95 o -2 -4 2 398.61 394.64 23.71 o -1 -4 2 192.77 186.24 13.38 o 0 -4 2 356.99 363.82 13.44 o 1 -4 2 31.11 30.26 6.56 o 2 -4 2 203.14 199.03 13.63 o 3 -4 2 504.44 539.81 29.98 o 4 -4 2 24.18 17.49 3.03 o 5 -4 2 39.52 45.05 3.24 o 6 -4 2 28.25 30.56 4.18 o -6 -3 2 162.64 187.62 6.68 o -5 -3 2 7.42 5.38 2.72 o -4 -3 2 6.60 8.23 2.36 o -3 -3 2 149.28 142.63 15.89 o -2 -3 2 746.46 747.84 29.81 o -1 -3 2 724.60 818.71 21.96 o 0 -3 2 18.14 14.51 2.71 o 1 -3 2 153.73 169.02 13.59 o 2 -3 2 413.48 469.84 23.43 o 3 -3 2 206.21 228.86 15.39 o 4 -3 2 92.79 76.34 5.17 o 5 -3 2 43.69 40.89 3.66 o 6 -3 2 0.36 0.66 2.24 o -6 -2 2 21.37 24.12 3.09 o -5 -2 2 15.20 16.17 2.99 o -4 -2 2 196.39 152.94 14.49 o -3 -2 2 842.61 811.70 31.33 o -2 -2 2 1180.34 1273.84 22.57 o -1 -2 2 72.62 74.52 4.68 o 0 -2 2 674.53 768.45 17.02 o 1 -2 2 450.90 468.03 11.11 o 2 -2 2 725.04 723.38 21.87 o 3 -2 2 407.97 395.50 18.68 o 4 -2 2 237.42 189.19 32.06 o 5 -2 2 8.73 7.45 2.77 o 6 -2 2 48.72 53.76 4.34 o -6 -1 2 227.08 242.40 6.83 o -5 -1 2 27.95 27.80 4.17 o -4 -1 2 215.64 199.19 17.05 o -3 -1 2 82.96 89.30 9.54 o -2 -1 2 1494.77 1699.11 24.47 o -1 -1 2 1737.38 1922.62 54.61 o 0 -1 2 1802.95 2106.63 50.88 o 1 -1 2 2478.16 2869.59 75.03 o 2 -1 2 803.70 856.56 16.97 o 3 -1 2 225.64 242.16 12.66 o 4 -1 2 29.89 19.82 9.59 o 5 -1 2 454.91 438.92 8.80 o 6 -1 2 35.38 38.30 3.91 o -6 0 2 0.00 0.81 2.52 o -5 0 2 8.85 6.37 3.48 o -4 0 2 105.31 99.35 18.56 o -3 0 2 246.15 236.04 33.00 o -2 0 2 2.46 2.05 2.64 o -1 0 2 1094.25 1121.50 29.99 o 0 0 2 536.72 668.52 21.92 o 1 0 2 74.74 85.29 10.18 o 2 0 2 14.12 10.73 5.21 o 3 0 2 27.35 28.65 7.38 o 4 0 2 121.15 90.02 11.59 o 5 0 2 13.82 11.78 2.87 o 6 0 2 10.21 10.74 2.95 o -6 1 2 227.98 246.60 9.91 o -5 1 2 17.69 17.34 3.73 o -4 1 2 215.70 195.92 100.03 o -3 1 2 81.44 92.41 22.69 o -2 1 2 1413.47 1530.01 23.25 o -1 1 2 1750.23 1911.96 53.08 o 0 1 2 1735.92 2043.18 56.79 o 2 1 2 810.70 861.33 20.74 o 3 1 2 236.49 236.19 13.62 o 4 1 2 20.26 15.41 7.43 o 5 1 2 436.91 421.11 12.06 o 6 1 2 29.16 32.30 5.23 o -6 2 2 21.50 21.57 5.58 o -5 2 2 18.61 16.07 4.21 o -4 2 2 209.28 142.65 44.43 o -3 2 2 847.16 916.86 39.49 o -2 2 2 1163.31 1282.44 32.51 o -1 2 2 72.61 70.97 5.10 o 0 2 2 653.07 756.80 20.36 o 1 2 2 441.06 432.60 24.62 o 2 2 2 724.52 699.45 19.09 o 3 2 2 383.40 336.48 16.37 o 4 2 2 256.60 219.01 19.06 o 5 2 2 9.09 6.99 3.24 o -6 3 2 173.38 187.54 9.59 o -5 3 2 3.73 1.23 4.36 o -4 3 2 6.19 9.34 3.91 o -3 3 2 150.46 201.48 74.68 o -2 3 2 696.18 723.51 27.43 o -1 3 2 810.33 940.29 27.99 o 0 3 2 29.60 37.16 4.20 o 1 3 2 157.96 162.95 13.97 o 2 3 2 422.70 465.67 28.57 o 3 3 2 223.56 220.38 18.26 o 4 3 2 114.16 97.49 22.00 o 5 3 2 34.63 34.77 6.12 o -6 4 2 10.03 8.26 4.06 o -5 4 2 2.23 2.27 4.16 o -4 4 2 32.66 29.01 4.90 o -3 4 2 446.14 453.75 67.90 o -2 4 2 396.99 330.51 35.04 o -1 4 2 181.52 171.10 21.43 o 0 4 2 343.49 356.28 24.60 o 1 4 2 34.61 34.13 11.74 o 2 4 2 226.18 230.51 22.97 o 3 4 2 495.04 484.95 26.89 o 4 4 2 30.25 34.37 17.03 o -3 5 2 297.46 410.64 51.43 o -2 5 2 455.42 414.61 42.04 o -1 5 2 107.96 112.80 20.16 o 3 5 2 180.40 157.80 25.23 o -3 6 2 151.72 328.90 48.36 o -2 6 2 172.52 158.70 32.23 o -1 6 2 61.49 70.21 19.27 o 3 6 2 279.81 229.60 31.11 o -2 7 2 40.75 -21.97 38.86 o -1 7 2 165.86 145.32 25.74 o 1 7 2 480.99 505.66 40.10 o 2 7 2 85.65 77.97 21.69 o 0 8 2 1.02 2.74 10.45 o -1 -10 3 269.64 396.49 22.24 o 0 -10 3 140.04 26.80 19.90 o 1 -10 3 101.23 165.57 8.60 o 2 -10 3 6.20 16.38 7.63 o -3 -9 3 103.37 103.21 4.45 o -2 -9 3 2.30 1.80 4.51 o 0 -9 3 74.10 83.79 11.11 o 1 -9 3 18.31 116.02 75.94 o 2 -9 3 28.52 80.56 45.34 o 3 -9 3 86.76 105.74 6.11 o -4 -8 3 34.99 36.66 3.14 o -3 -8 3 6.10 5.50 3.25 o -2 -8 3 155.41 162.25 6.43 o -1 -8 3 169.50 156.73 69.21 o 0 -8 3 66.80 115.63 51.64 o 1 -8 3 101.93 119.19 14.81 o 2 -8 3 57.81 54.17 5.42 o 3 -8 3 33.35 40.18 4.87 o 4 -8 3 22.79 17.99 3.49 o -5 -7 3 22.97 19.55 2.42 o -4 -7 3 23.54 21.12 3.00 o -3 -7 3 186.97 185.71 5.97 o -2 -7 3 261.03 252.05 8.08 o -1 -7 3 345.00 341.10 12.22 o 0 -7 3 332.74 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