#------------------------------------------------------------------------------ #$Date: 2017-07-25 12:24:16 +0300 (Tue, 25 Jul 2017) $ #$Revision: 199111 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/21/2242133.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_2242133 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 6.7150 _cell_length_b 13.5040 _cell_length_c 16.7570 _exptl_crystal_F_000 744.00 _reflns_d_resolution_high 0.8315 _cod_data_source_file rz5210Isup2.hkl _cod_data_source_block I _shelx_title ' p228 in Pna2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 328.08 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z+1/2' 'x+1/2, -y+1/2, 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 107636.49 122688.55 3308.81 o 4 0 0 8093.61 8767.59 224.59 o 6 0 0 108.88 129.03 10.31 o 8 0 0 11.12 1.77 26.72 o 1 1 0 4061.10 4325.32 118.50 o 2 1 0 7832.16 8509.97 227.36 o 3 1 0 587.49 551.27 18.73 o 4 1 0 1483.35 1698.25 53.32 o 5 1 0 958.75 960.53 33.70 o 6 1 0 39.14 55.76 9.09 o 7 1 0 352.86 354.61 16.41 o 8 1 0 53.13 62.96 12.86 o 0 2 0 3929.72 4264.58 125.59 o 1 2 0 1001.65 926.17 28.60 o 2 2 0 5571.84 5886.34 159.52 o 3 2 0 4966.28 5018.26 130.14 o 4 2 0 335.75 350.18 12.30 o 5 2 0 1033.53 1029.04 35.58 o 6 2 0 54.91 56.98 8.87 o 7 2 0 139.12 166.28 12.64 o 8 2 0 2.28 22.95 26.49 o 1 3 0 729.49 796.03 26.16 o 2 3 0 768.85 805.78 27.49 o 3 3 0 332.03 379.78 11.86 o 4 3 0 285.47 284.45 10.64 o 5 3 0 34.76 34.14 7.09 o 6 3 0 231.73 215.61 12.08 o 7 3 0 273.44 255.51 14.52 o 0 4 0 31354.70 32275.14 926.61 o 1 4 0 1254.38 1311.26 41.02 o 2 4 0 12011.17 11731.21 310.05 o 3 4 0 170.66 172.04 7.21 o 4 4 0 3908.28 3770.62 106.75 o 5 4 0 106.32 108.41 8.54 o 6 4 0 949.66 916.97 31.15 o 7 4 0 3.83 30.93 22.72 o 1 5 0 1930.39 2047.54 62.52 o 2 5 0 2667.48 2685.38 77.26 o 3 5 0 258.37 241.55 9.09 o 4 5 0 1078.51 1067.39 37.47 o 5 5 0 385.34 370.24 14.41 o 6 5 0 212.16 206.18 12.42 o 7 5 0 211.37 182.13 13.75 o 0 6 0 20.40 11.31 3.33 o 1 6 0 1438.47 1311.60 43.79 o 2 6 0 1959.88 2129.24 64.18 o 3 6 0 943.78 858.77 30.15 o 4 6 0 369.25 375.68 13.52 o 5 6 0 133.16 120.27 9.75 o 6 6 0 303.02 315.26 14.96 o 7 6 0 14.06 -17.29 23.72 o 1 7 0 406.86 453.83 16.52 o 2 7 0 834.74 909.87 31.48 o 3 7 0 113.52 111.63 7.32 o 4 7 0 81.96 76.71 7.76 o 5 7 0 107.28 118.17 9.98 o 6 7 0 2.92 -20.18 20.18 o 7 7 0 404.25 434.21 19.40 o 0 8 0 4676.15 4681.27 142.22 o 1 8 0 844.38 888.14 32.70 o 2 8 0 5280.35 5367.55 147.99 o 3 8 0 149.14 156.08 8.65 o 4 8 0 928.36 938.36 31.81 o 5 8 0 65.94 75.82 9.75 o 6 8 0 306.92 287.99 15.41 o 7 8 0 7.94 -9.87 25.94 o 1 9 0 84.38 86.69 6.87 o 2 9 0 58.43 50.66 6.54 o 3 9 0 412.86 400.62 14.41 o 4 9 0 95.24 98.33 9.31 o 5 9 0 5.31 -18.84 18.84 o 6 9 0 266.45 290.21 15.74 o 0 10 0 1975.06 2059.40 71.39 o 1 10 0 3214.79 3090.77 100.21 o 2 10 0 1377.17 1377.66 46.78 o 3 10 0 1293.70 1358.71 46.89 o 4 10 0 204.93 191.88 11.86 o 5 10 0 341.48 360.71 16.74 o 6 10 0 1.65 20.95 11.53 o 1 11 0 21.43 37.25 7.54 o 2 11 0 0.06 -15.63 15.63 o 3 11 0 39.57 7.21 18.84 o 4 11 0 46.74 48.33 10.09 o 5 11 0 40.52 56.20 11.42 o 0 12 0 363.49 398.29 16.41 o 1 12 0 1225.79 1248.74 45.89 o 2 12 0 866.64 884.71 28.71 o 3 12 0 209.64 197.98 12.42 o 4 12 0 202.89 217.93 13.86 o 5 12 0 19.86 -3.33 11.42 o 1 13 0 9.23 22.50 8.98 o 2 13 0 14.38 14.08 20.06 o 3 13 0 383.26 343.86 16.18 o 4 13 0 15.72 44.78 23.94 o 0 14 0 267.57 260.61 14.30 o 1 14 0 268.66 308.94 15.96 o 2 14 0 70.65 48.66 22.84 o 3 14 0 67.72 87.13 12.08 o 4 14 0 194.97 212.50 15.19 o 1 15 0 17.30 45.23 23.94 o 2 15 0 0.09 30.60 24.17 o 3 15 0 3.38 9.42 26.05 o 0 16 0 24.97 -13.63 24.72 o 1 16 0 159.12 149.65 14.52 o 2 0 1 25434.80 27144.03 723.64 o 4 0 1 13353.04 13996.13 353.51 o 6 0 1 1646.27 1628.41 55.31 o 8 0 1 16.46 22.39 26.83 o 0 1 1 13466.66 14635.20 427.33 o 1 1 1 5167.29 5309.35 144.99 o 2 1 1 18592.99 20135.88 531.42 o 3 1 1 2716.16 2743.91 75.27 o 4 1 1 7175.36 7490.91 195.99 o 5 1 1 787.76 797.36 27.27 o 6 1 1 2656.03 2654.90 85.02 o 7 1 1 175.06 167.94 12.86 o 8 1 1 513.74 472.23 20.95 o 1 2 1 819.00 818.75 25.94 o 2 2 1 867.29 920.07 30.15 o 3 2 1 3124.49 3262.81 88.46 o 4 2 1 221.20 243.43 9.53 o 5 2 1 1111.42 1108.96 39.68 o 6 2 1 51.25 40.35 8.98 o 7 2 1 375.22 376.34 17.07 o 8 2 1 12.92 31.04 12.64 o 0 3 1 3079.85 3275.56 97.22 o 1 3 1 12275.67 12279.49 335.44 o 2 3 1 2201.17 2194.64 63.30 o 3 3 1 3634.72 3565.66 95.89 o 4 3 1 770.17 737.61 25.05 o 5 3 1 1480.95 1428.21 48.11 o 6 3 1 210.17 209.84 12.08 o 7 3 1 291.73 262.83 15.19 o 1 4 1 1192.55 1251.96 39.46 o 2 4 1 172.31 145.88 6.10 o 3 4 1 484.90 506.59 17.29 o 4 4 1 731.29 724.30 25.16 o 5 4 1 57.04 63.85 7.76 o 6 4 1 679.26 703.35 23.50 o 7 4 1 28.04 35.14 10.86 o 0 5 1 15657.89 16723.86 480.54 o 1 5 1 720.55 605.58 21.84 o 2 5 1 6132.26 6228.31 167.83 o 3 5 1 907.36 880.83 29.93 o 4 5 1 2018.97 1981.70 63.41 o 5 5 1 355.38 371.57 14.41 o 6 5 1 406.64 390.97 16.30 o 7 5 1 30.88 54.87 11.42 o 1 6 1 563.98 556.03 19.62 o 2 6 1 258.13 251.74 9.09 o 3 6 1 1422.68 1397.17 46.11 o 4 6 1 67.74 76.27 7.21 o 5 6 1 1016.00 1052.87 38.02 o 6 6 1 53.54 63.41 10.09 o 7 6 1 399.93 404.72 18.73 o 0 7 1 1485.01 1559.02 52.65 o 1 7 1 3005.18 2871.50 88.68 o 2 7 1 1204.46 1263.27 43.01 o 3 7 1 1981.01 1899.44 59.53 o 4 7 1 145.28 131.25 8.87 o 5 7 1 755.94 797.36 27.05 o 6 7 1 79.05 64.85 10.64 o 7 7 1 234.85 249.42 15.74 o 1 8 1 254.18 266.93 10.42 o 2 8 1 189.27 193.88 8.76 o 3 8 1 119.91 110.63 7.87 o 4 8 1 483.79 470.23 16.74 o 5 8 1 143.36 155.19 11.09 o 6 8 1 235.78 218.49 14.19 o 7 8 1 30.22 41.79 12.97 o 0 9 1 1745.29 1737.49 60.53 o 1 9 1 489.24 518.01 19.07 o 2 9 1 1258.55 1177.36 40.46 o 3 9 1 304.64 292.21 12.08 o 4 9 1 1006.34 1059.19 36.91 o 5 9 1 80.51 85.91 10.64 o 6 9 1 284.74 237.00 15.08 o 1 10 1 48.75 54.32 6.76 o 2 10 1 451.48 449.73 15.74 o 3 10 1 512.54 519.12 18.07 o 4 10 1 216.46 211.17 12.42 o 5 10 1 220.05 208.51 13.63 o 6 10 1 39.37 13.86 24.72 o 0 11 1 230.48 216.16 10.86 o 1 11 1 1756.03 1663.00 62.19 o 2 11 1 79.26 82.81 8.76 o 3 11 1 1453.89 1522.10 52.32 o 4 11 1 17.36 37.02 9.75 o 5 11 1 566.15 571.99 22.28 o 1 12 1 61.15 78.37 8.98 o 2 12 1 63.25 58.86 9.09 o 3 12 1 290.12 301.74 14.41 o 4 12 1 187.83 179.14 13.19 o 5 12 1 139.98 134.57 13.41 o 0 13 1 658.81 681.18 24.94 o 1 13 1 74.41 76.27 9.53 o 2 13 1 410.94 439.86 17.63 o 3 13 1 0.26 -21.17 21.17 o 4 13 1 202.98 217.16 14.41 o 1 14 1 4.91 -19.51 19.51 o 2 14 1 36.79 16.07 22.39 o 3 14 1 19.30 31.59 11.31 o 4 14 1 47.22 62.19 12.75 o 0 15 1 43.34 42.90 11.09 o 1 15 1 355.31 377.56 18.40 o 2 15 1 0.58 -1.88 11.09 o 3 15 1 319.67 312.71 17.51 o 1 16 1 8.31 31.70 25.61 o 0 0 2 127.41 134.13 4.77 o 2 0 2 4207.14 4251.94 118.50 o 4 0 2 6355.25 6555.21 172.49 o 6 0 2 3593.22 3516.44 107.19 o 8 0 2 891.54 824.85 28.93 o 1 1 2 1355.39 1411.81 41.24 o 2 1 2 4046.90 4243.51 116.73 o 3 1 2 277.75 261.61 8.98 o 4 1 2 2064.39 2088.34 63.19 o 5 1 2 104.09 98.66 7.98 o 6 1 2 1247.60 1213.60 42.23 o 7 1 2 192.26 191.55 13.19 o 8 1 2 672.44 611.46 24.28 o 0 2 2 716.09 732.06 24.39 o 1 2 2 33054.77 33075.93 890.14 o 2 2 2 754.69 743.04 25.61 o 3 2 2 5120.85 5244.62 136.13 o 4 2 2 349.91 353.84 12.08 o 5 2 2 1110.21 1160.62 41.02 o 6 2 2 174.01 178.69 11.20 o 7 2 2 210.14 225.80 14.08 o 1 3 2 611.71 578.20 20.73 o 2 3 2 637.20 619.00 21.39 o 3 3 2 1596.44 1654.68 49.88 o 4 3 2 294.32 305.84 11.20 o 5 3 2 1119.36 1172.04 41.90 o 6 3 2 82.87 99.21 9.64 o 7 3 2 314.01 352.29 16.74 o 0 4 2 4678.89 4930.91 145.66 o 1 4 2 598.67 621.10 22.84 o 2 4 2 6941.74 6862.50 184.68 o 3 4 2 225.65 235.12 8.76 o 4 4 2 3628.34 3573.97 102.21 o 5 4 2 287.27 255.40 11.64 o 6 4 2 778.65 779.84 27.38 o 7 4 2 53.95 54.98 11.20 o 1 5 2 978.40 1010.41 34.59 o 2 5 2 438.93 424.12 15.08 o 3 5 2 84.13 90.23 6.10 o 4 5 2 484.69 458.59 15.30 o 5 5 2 147.32 138.34 9.42 o 6 5 2 235.14 229.46 13.08 o 7 5 2 121.43 130.36 12.86 o 0 6 2 1566.70 1707.45 56.09 o 1 6 2 12748.57 12975.52 152.75 o 2 6 2 519.84 551.27 18.96 o 3 6 2 4222.06 4050.85 110.63 o 4 6 2 712.76 733.62 25.61 o 5 6 2 1030.30 1006.98 35.36 o 6 6 2 48.03 37.91 9.98 o 7 6 2 160.53 183.79 14.19 o 1 7 2 637.41 660.45 24.28 o 2 7 2 1153.48 1179.46 40.90 o 3 7 2 1023.92 1067.50 36.36 o 4 7 2 553.41 589.95 20.73 o 5 7 2 821.15 782.39 26.72 o 6 7 2 179.01 170.82 12.42 o 7 7 2 93.73 95.55 12.97 o 0 8 2 2888.19 2673.63 86.02 o 1 8 2 674.67 752.24 27.49 o 2 8 2 1394.71 1369.46 47.22 o 3 8 2 509.43 503.82 17.07 o 4 8 2 1251.14 1229.57 44.45 o 5 8 2 126.12 129.14 10.75 o 6 8 2 192.31 201.31 13.63 o 1 9 2 2.24 2.33 5.43 o 2 9 2 207.18 190.89 9.42 o 3 9 2 16.24 14.63 6.87 o 4 9 2 142.54 146.99 10.42 o 5 9 2 190.98 177.58 12.30 o 6 9 2 191.07 207.40 13.97 o 0 10 2 718.87 719.76 25.94 o 1 10 2 483.33 447.29 16.41 o 2 10 2 245.32 228.80 10.75 o 3 10 2 829.68 875.84 30.04 o 4 10 2 42.12 6.21 19.18 o 5 10 2 675.15 689.83 24.50 o 6 10 2 40.76 43.90 12.19 o 1 11 2 125.53 123.49 8.98 o 2 11 2 75.03 76.82 8.87 o 3 11 2 459.54 500.72 18.18 o 4 11 2 3.21 -18.73 18.73 o 5 11 2 409.91 423.68 18.73 o 0 12 2 1417.45 1482.31 54.76 o 1 12 2 1305.00 1338.31 48.66 o 2 12 2 645.95 661.34 22.06 o 3 12 2 759.61 756.56 24.72 o 4 12 2 510.52 525.10 20.62 o 5 12 2 284.34 290.99 16.63 o 1 13 2 109.02 119.50 10.64 o 2 13 2 76.33 89.01 10.53 o 3 13 2 48.55 44.78 10.64 o 4 13 2 146.46 165.17 13.86 o 0 14 2 241.27 278.24 14.74 o 1 14 2 98.83 127.26 11.75 o 2 14 2 442.35 453.38 18.84 o 3 14 2 136.05 132.47 13.08 o 4 14 2 57.78 65.74 12.75 o 1 15 2 21.09 22.28 23.83 o 2 15 2 0.38 -11.20 11.20 o 0 16 2 239.00 243.43 16.07 o 1 16 2 276.13 313.27 17.63 o 2 0 3 697.94 715.10 25.39 o 4 0 3 389.77 357.16 12.30 o 6 0 3 887.17 901.89 31.15 o 0 1 3 23855.84 24873.24 730.18 o 1 1 3 2780.71 2658.67 75.27 o 2 1 3 5656.06 5637.58 153.75 o 3 1 3 3830.68 3805.54 101.54 o 4 1 3 1145.41 1092.11 36.14 o 5 1 3 1138.20 1154.52 41.02 o 6 1 3 43.74 92.45 9.42 o 7 1 3 300.16 301.63 15.52 o 1 2 3 565.41 544.17 18.40 o 2 2 3 60.34 62.52 3.88 o 3 2 3 815.35 801.13 26.94 o 4 2 3 6.59 13.75 5.43 o 5 2 3 951.77 947.78 33.92 o 6 2 3 19.09 38.02 18.96 o 7 2 3 352.60 339.43 16.41 o 0 3 3 7639.18 7367.43 215.72 o 1 3 3 9031.09 9431.59 259.61 o 2 3 3 2174.13 1957.86 57.86 o 3 3 3 3547.48 3642.92 98.44 o 4 3 3 1265.77 1186.00 39.13 o 5 3 3 967.68 947.56 32.92 o 6 3 3 170.46 173.82 11.31 o 7 3 3 111.50 104.64 11.97 o 1 4 3 1343.28 1395.18 44.01 o 2 4 3 402.20 402.84 13.97 o 3 4 3 103.47 91.12 5.99 o 4 4 3 514.53 535.52 18.62 o 5 4 3 34.59 38.91 7.65 o 6 4 3 321.65 302.63 14.52 o 7 4 3 58.00 49.33 11.42 o 0 5 3 6912.09 6810.73 200.86 o 1 5 3 3596.09 3427.31 100.99 o 2 5 3 5876.07 5926.58 161.07 o 3 5 3 1482.79 1443.51 46.78 o 4 5 3 1113.67 1098.65 38.35 o 5 5 3 318.41 339.54 13.86 o 6 5 3 281.25 266.15 13.75 o 7 5 3 214.55 227.14 14.63 o 1 6 3 185.70 212.17 8.09 o 2 6 3 129.02 127.26 6.65 o 3 6 3 212.43 212.06 9.09 o 4 6 3 48.79 43.68 6.98 o 5 6 3 273.50 298.52 13.63 o 6 6 3 163.21 150.76 11.75 o 7 6 3 141.61 140.34 13.86 o 0 7 3 1532.52 1751.79 58.64 o 1 7 3 8780.07 8923.67 255.73 o 2 7 3 1015.75 998.00 34.25 o 3 7 3 2683.31 2634.95 77.93 o 4 7 3 454.98 449.61 15.96 o 5 7 3 715.00 713.33 24.94 o 6 7 3 49.14 84.03 10.75 o 7 7 3 56.64 21.39 25.94 o 1 8 3 124.72 129.14 7.32 o 2 8 3 102.62 103.31 7.21 o 3 8 3 14.08 26.38 6.65 o 4 8 3 94.45 88.90 8.76 o 5 8 3 28.85 18.73 19.84 o 6 8 3 229.42 261.28 14.63 o 0 9 3 2793.94 2628.07 86.46 o 1 9 3 817.89 760.11 27.27 o 2 9 3 3343.97 3442.61 100.76 o 3 9 3 213.93 226.25 10.75 o 4 9 3 1172.25 1189.44 42.01 o 5 9 3 123.25 134.46 11.53 o 6 9 3 370.28 366.59 17.40 o 1 10 3 117.48 133.58 8.65 o 2 10 3 165.82 164.06 9.64 o 3 10 3 641.28 644.71 20.95 o 4 10 3 186.51 209.73 12.53 o 5 10 3 75.24 101.10 11.53 o 6 10 3 133.06 110.96 13.41 o 0 11 3 369.66 348.85 14.52 o 1 11 3 3807.08 3636.49 118.17 o 2 11 3 602.06 592.72 19.95 o 3 11 3 1407.26 1449.94 48.11 o 4 11 3 47.80 71.50 10.31 o 5 11 3 354.00 361.60 17.51 o 1 12 3 27.19 33.48 17.85 o 2 12 3 70.46 71.50 9.64 o 3 12 3 283.30 273.14 13.97 o 4 12 3 24.15 20.29 21.95 o 5 12 3 43.06 23.94 26.16 o 0 13 3 1323.60 1298.96 48.66 o 1 13 3 75.44 74.05 9.87 o 2 13 3 1112.65 1186.45 39.80 o 3 13 3 58.66 79.15 11.31 o 4 13 3 483.28 445.85 19.73 o 1 14 3 10.22 -9.42 21.84 o 2 14 3 32.37 41.57 11.09 o 3 14 3 85.14 83.80 12.19 o 0 15 3 253.72 243.54 15.19 o 1 15 3 423.53 466.13 20.62 o 2 15 3 52.55 65.07 12.19 o 0 0 4 8358.27 8819.47 263.16 o 2 0 4 5259.24 4946.87 137.57 o 4 0 4 3218.89 3122.47 89.90 o 6 0 4 529.59 520.89 19.18 o 1 1 4 1.81 -4.21 5.88 o 2 1 4 1739.36 1688.05 51.21 o 3 1 4 237.92 235.34 8.31 o 4 1 4 1243.18 1284.33 44.12 o 5 1 4 772.69 768.20 25.50 o 6 1 4 519.86 524.88 19.18 o 7 1 4 241.75 242.54 14.74 o 0 2 4 328.31 315.71 11.20 o 1 2 4 14335.10 13979.51 378.78 o 2 2 4 22.73 24.61 3.44 o 3 2 4 5433.18 5607.10 146.10 o 4 2 4 108.46 105.75 7.09 o 5 2 4 2173.23 2137.78 70.06 o 6 2 4 54.78 14.08 18.84 o 7 2 4 377.06 364.04 17.18 o 1 3 4 364.05 368.91 12.97 o 2 3 4 689.56 675.75 23.61 o 3 3 4 589.41 566.78 19.51 o 4 3 4 448.06 458.15 15.85 o 5 3 4 341.03 323.02 13.08 o 6 3 4 474.37 489.63 18.29 o 7 3 4 233.42 225.80 14.41 o 0 4 4 4537.02 4451.14 133.69 o 1 4 4 413.89 430.33 15.08 o 2 4 4 2707.60 2520.55 73.72 o 3 4 4 129.07 115.51 6.54 o 4 4 4 1389.59 1400.17 48.66 o 5 4 4 145.21 169.05 9.87 o 6 4 4 456.72 468.79 17.96 o 7 4 4 36.03 30.04 11.42 o 1 5 4 129.93 126.15 5.88 o 2 5 4 1090.17 1128.69 38.58 o 3 5 4 392.88 414.81 13.63 o 4 5 4 1431.38 1494.17 51.77 o 5 5 4 158.02 178.03 10.75 o 6 5 4 747.03 723.09 24.50 o 7 5 4 4.05 3.88 10.97 o 0 6 4 234.78 227.58 8.76 o 1 6 4 3139.06 3014.61 91.45 o 2 6 4 535.65 568.23 19.29 o 3 6 4 4338.45 4298.27 117.39 o 4 6 4 198.31 182.13 9.53 o 5 6 4 2378.25 2387.19 79.48 o 6 6 4 265.57 210.51 13.52 o 7 6 4 619.02 573.44 22.72 o 1 7 4 197.08 190.44 8.42 o 2 7 4 157.26 176.37 8.31 o 3 7 4 1090.73 1069.94 37.02 o 4 7 4 46.20 18.62 16.41 o 5 7 4 306.60 315.15 14.41 o 6 7 4 11.07 26.38 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