#------------------------------------------------------------------------------ #$Date: 2016-04-06 16:56:59 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181898 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/98/2239834.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2239834 _cell_angle_alpha 90.000 _cell_angle_beta 116.179 _cell_angle_gamma 90.000 _cell_length_a 12.0017 _cell_length_b 30.2487 _cell_length_c 9.3597 _exptl_crystal_F_000 1288.00 _reflns_d_resolution_high 0.8409 _cod_data_source_file rz5131Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' sanseeth in C c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 265.02 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_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 5 1 -11 149.73 175.86 25.13 o 7 1 -11 32.34 6.43 16.80 o 6 2 -11 88.78 94.26 21.37 o 8 2 -11 360.51 365.97 26.59 o 5 3 -11 200.37 211.71 28.20 o 7 3 -11 95.01 65.64 19.89 o 6 4 -11 265.30 283.76 37.64 o 7 5 -11 385.16 370.90 26.94 o 2 0 -10 2738.11 2687.98 96.98 o 4 0 -10 119.16 117.14 26.55 o 6 0 -10 1363.77 1465.15 57.90 o 8 0 -10 1059.82 1108.55 50.48 o 10 0 -10 259.50 247.66 26.77 o 1 1 -10 869.19 874.97 39.10 o 3 1 -10 471.12 465.77 24.94 o 5 1 -10 156.24 166.65 23.04 o 7 1 -10 86.58 86.25 12.70 o 9 1 -10 342.21 354.62 21.75 o 11 1 -10 315.23 292.73 20.66 o 2 2 -10 151.15 150.50 16.41 o 4 2 -10 72.76 73.28 22.50 o 6 2 -10 85.27 96.66 20.09 o 8 2 -10 170.59 178.59 16.27 o 10 2 -10 134.40 133.04 15.57 o 1 3 -10 14.79 23.54 11.72 o 3 3 -10 198.00 205.78 17.98 o 5 3 -10 123.49 107.40 14.76 o 7 3 -10 207.08 215.30 19.47 o 9 3 -10 46.49 35.65 17.65 o 11 3 -10 16.80 0.39 10.43 o 2 4 -10 237.84 251.89 19.81 o 4 4 -10 138.47 108.33 18.25 o 6 4 -10 127.53 95.57 14.88 o 8 4 -10 3.38 -8.21 9.15 o 10 4 -10 115.77 173.56 16.54 o 1 5 -10 465.19 496.08 27.80 o 3 5 -10 355.15 387.92 23.94 o 5 5 -10 209.47 198.27 18.09 o 7 5 -10 419.17 414.45 34.32 o 9 5 -10 748.56 778.72 29.78 o 2 6 -10 673.14 689.35 31.16 o 4 6 -10 326.85 320.05 24.68 o 6 6 -10 69.08 52.63 13.54 o 8 6 -10 86.07 140.23 14.74 o 10 6 -10 81.71 98.70 14.17 o 1 7 -10 791.06 865.35 33.77 o 3 7 -10 637.07 612.60 27.62 o 5 7 -10 248.32 291.17 21.85 o 7 7 -10 466.08 530.69 28.62 o 9 7 -10 306.65 292.46 19.88 o 2 8 -10 901.73 889.77 33.79 o 4 8 -10 116.99 94.80 12.74 o 6 8 -10 21.32 16.91 11.22 o 8 8 -10 227.13 216.41 20.17 o 10 8 -10 87.01 72.96 15.48 o 3 9 -10 98.90 84.82 15.65 o 5 9 -10 20.59 13.83 10.47 o 7 9 -10 64.87 64.86 14.28 o 9 9 -10 13.03 4.84 11.25 o 2 10 -10 26.66 20.04 13.10 o 4 10 -10 7.12 12.65 9.57 o 6 10 -10 133.08 110.32 15.46 o 8 10 -10 30.03 14.34 14.49 o 10 10 -10 35.93 25.55 12.97 o 3 11 -10 130.68 137.08 15.15 o 5 11 -10 127.86 124.47 15.99 o 7 11 -10 224.10 232.79 39.32 o 9 11 -10 187.37 208.29 24.71 o 2 12 -10 379.68 395.78 33.18 o 4 12 -10 438.83 414.50 22.93 o 6 12 -10 185.48 202.53 25.54 o 8 12 -10 135.36 170.17 23.02 o 3 13 -10 467.28 549.91 59.82 o 5 13 -10 254.31 255.21 25.93 o 7 13 -10 366.13 428.57 32.53 o 4 14 -10 285.15 283.58 43.35 o 6 14 -10 107.69 105.62 19.15 o 8 14 -10 80.18 76.35 19.14 o 5 15 -10 132.11 125.69 22.18 o 7 15 -10 199.00 227.87 35.28 o -1 1 -9 10.82 32.10 10.86 o 1 1 -9 109.93 97.49 13.46 o 3 1 -9 472.04 466.50 26.00 o 5 1 -9 1922.67 1884.14 47.39 o 7 1 -9 761.92 787.78 27.88 o 9 1 -9 1.53 -8.71 8.39 o 11 1 -9 115.51 97.61 13.58 o -2 2 -9 280.02 279.21 20.69 o 0 2 -9 97.66 96.05 13.79 o 2 2 -9 38.57 39.81 10.30 o 4 2 -9 703.49 656.38 22.17 o 6 2 -9 540.38 558.08 22.41 o 8 2 -9 726.16 758.74 28.18 o 10 2 -9 448.99 349.69 21.38 o 12 2 -9 418.50 421.10 39.85 o -1 3 -9 74.61 73.25 14.36 o 1 3 -9 1022.20 1023.15 35.09 o 3 3 -9 464.33 440.27 18.54 o 5 3 -9 565.78 561.32 21.68 o 7 3 -9 1984.99 1974.64 50.31 o 9 3 -9 867.98 891.59 30.91 o 11 3 -9 341.11 338.82 20.86 o -2 4 -9 603.99 594.08 28.14 o 0 4 -9 1525.35 1526.00 44.95 o 2 4 -9 550.40 579.44 25.30 o 4 4 -9 573.98 533.37 22.23 o 6 4 -9 1455.58 1432.77 38.67 o 8 4 -9 458.64 501.53 25.38 o 10 4 -9 386.21 337.06 20.40 o 12 4 -9 94.44 66.35 15.62 o -1 5 -9 111.59 100.07 13.90 o 1 5 -9 1201.97 1209.27 42.21 o 3 5 -9 81.15 82.96 9.76 o 5 5 -9 336.39 318.26 17.38 o 7 5 -9 286.38 283.96 17.56 o 9 5 -9 490.43 467.02 22.35 o 11 5 -9 67.85 69.83 15.04 o -2 6 -9 144.96 162.17 16.88 o 0 6 -9 60.77 55.45 12.01 o 2 6 -9 501.77 466.96 19.32 o 4 6 -9 219.86 212.34 15.36 o 6 6 -9 60.54 70.96 11.36 o 8 6 -9 183.87 155.18 14.34 o 10 6 -9 143.35 127.54 16.91 o 12 6 -9 20.60 29.48 13.27 o -1 7 -9 92.39 83.09 17.07 o 1 7 -9 72.24 78.78 16.45 o 3 7 -9 122.50 113.90 11.29 o 5 7 -9 1025.23 974.16 35.41 o 7 7 -9 332.89 306.30 18.10 o 9 7 -9 124.58 137.32 13.86 o 11 7 -9 45.55 22.61 12.75 o 0 8 -9 284.89 262.80 19.52 o 2 8 -9 258.38 250.18 15.49 o 4 8 -9 30.64 23.98 8.68 o 6 8 -9 855.00 837.78 27.09 o 8 8 -9 147.43 177.76 14.53 o 10 8 -9 214.44 195.94 18.94 o 12 8 -9 92.21 104.23 17.20 o -1 9 -9 328.07 293.67 18.10 o 1 9 -9 1471.59 1411.40 42.10 o 3 9 -9 972.47 989.54 32.04 o 5 9 -9 915.92 918.61 34.95 o 7 9 -9 712.67 697.72 25.46 o 9 9 -9 462.62 528.15 27.15 o 11 9 -9 223.88 240.92 21.19 o 0 10 -9 429.84 480.26 21.24 o 2 10 -9 593.97 616.05 22.28 o 4 10 -9 356.32 329.20 19.37 o 6 10 -9 256.90 241.02 19.38 o 8 10 -9 546.67 571.87 27.25 o 10 10 -9 247.86 276.21 22.11 o -1 11 -9 173.16 174.84 14.50 o 1 11 -9 837.68 899.59 27.87 o 3 11 -9 1227.64 1267.19 37.66 o 5 11 -9 132.61 118.83 14.78 o 7 11 -9 325.35 350.03 21.42 o 9 11 -9 46.64 33.03 12.06 o 11 11 -9 35.19 20.81 11.91 o 0 12 -9 304.77 301.11 17.72 o 2 12 -9 265.37 289.63 17.68 o 4 12 -9 140.81 151.95 14.04 o 6 12 -9 237.78 224.08 23.70 o 8 12 -9 374.57 338.87 22.59 o 10 12 -9 267.15 279.97 30.98 o 1 13 -9 209.79 219.74 14.97 o 3 13 -9 106.22 101.21 16.54 o 5 13 -9 57.33 63.93 18.48 o 7 13 -9 79.77 72.87 16.14 o 9 13 -9 484.35 526.40 26.96 o 11 13 -9 58.97 12.15 15.67 o 0 14 -9 256.74 253.60 18.42 o 2 14 -9 174.99 177.03 15.50 o 4 14 -9 307.75 279.70 25.66 o 6 14 -9 15.87 15.74 12.43 o 8 14 -9 41.97 45.51 11.37 o 10 14 -9 244.98 316.17 23.31 o 1 15 -9 416.65 380.29 25.32 o 3 15 -9 595.79 627.95 29.51 o 5 15 -9 724.96 746.22 46.38 o 7 15 -9 223.90 245.98 25.40 o 9 15 -9 100.83 124.47 18.34 o 2 16 -9 475.26 510.04 36.62 o 4 16 -9 414.54 425.08 32.78 o 6 16 -9 472.70 530.58 39.65 o 8 16 -9 336.06 370.64 31.13 o 10 16 -9 210.61 246.00 21.07 o 1 17 -9 57.83 33.71 14.01 o 3 17 -9 157.63 164.04 16.77 o 5 17 -9 439.06 476.97 36.29 o 7 17 -9 471.76 509.25 33.50 o 9 17 -9 48.64 44.54 12.22 o 2 18 -9 76.23 83.29 13.53 o 4 18 -9 330.50 319.02 22.99 o 6 18 -9 61.82 66.36 16.35 o 8 18 -9 198.13 225.01 25.17 o 3 19 -9 15.48 29.82 11.35 o 5 19 -9 101.94 101.09 14.78 o 7 19 -9 15.99 4.37 12.83 o 4 20 -9 74.78 85.87 14.18 o 6 20 -9 136.79 119.45 20.89 o 5 21 -9 242.64 281.66 23.08 o -4 0 -8 868.56 862.98 45.15 o -2 0 -8 1768.70 1768.57 69.20 o 0 0 -8 6647.76 6614.73 194.74 o 2 0 -8 1028.66 1034.60 33.62 o 4 0 -8 560.11 575.91 24.23 o 6 0 -8 1604.45 1596.82 57.50 o 8 0 -8 2443.82 2383.03 79.63 o 10 0 -8 1875.50 1744.08 64.26 o 12 0 -8 160.41 138.45 32.93 o -3 1 -8 670.82 657.81 27.32 o -1 1 -8 830.10 848.61 30.18 o 1 1 -8 499.45 475.53 21.84 o 3 1 -8 906.33 912.83 22.75 o 5 1 -8 1982.17 1949.64 46.94 o 7 1 -8 2233.03 2179.83 52.52 o 9 1 -8 338.78 357.21 19.28 o 11 1 -8 98.33 87.11 12.04 o 13 1 -8 351.87 343.23 23.18 o -4 2 -8 122.57 102.37 14.19 o -2 2 -8 371.86 376.78 21.91 o 0 2 -8 476.53 500.92 22.46 o 2 2 -8 161.24 161.70 9.49 o 4 2 -8 410.73 452.30 16.92 o 6 2 -8 1319.11 1371.23 37.44 o 8 2 -8 202.85 214.47 20.08 o 10 2 -8 364.70 401.20 20.73 o 12 2 -8 221.57 193.00 23.63 o -3 3 -8 152.20 167.41 16.11 o -1 3 -8 16.07 23.73 9.63 o 1 3 -8 23.42 23.14 6.73 o 3 3 -8 1096.08 1045.37 24.43 o 5 3 -8 273.71 271.76 15.15 o 7 3 -8 12.26 13.34 8.65 o 9 3 -8 62.65 62.61 11.25 o 11 3 -8 11.48 -7.79 10.61 o 13 3 -8 159.74 151.77 16.93 o -4 4 -8 115.49 92.67 13.31 o -2 4 -8 504.62 432.23 23.31 o 0 4 -8 1584.93 1577.61 43.38 o 2 4 -8 1295.37 1322.02 32.29 o 4 4 -8 377.23 378.25 15.28 o 6 4 -8 493.13 516.65 20.80 o 8 4 -8 361.70 352.25 18.65 o 10 4 -8 129.97 120.45 13.34 o 12 4 -8 231.45 230.28 20.63 o -3 5 -8 590.02 595.19 22.99 o -1 5 -8 216.44 215.71 16.56 o 1 5 -8 2114.83 2131.24 47.87 o 3 5 -8 1287.96 1256.21 28.35 o 5 5 -8 1179.73 1150.80 42.98 o 7 5 -8 595.26 608.36 22.48 o 9 5 -8 48.78 67.51 11.35 o 11 5 -8 95.56 82.72 14.62 o 13 5 -8 178.30 148.27 20.63 o -4 6 -8 89.70 103.09 14.80 o -2 6 -8 529.17 562.66 21.92 o 0 6 -8 319.63 352.78 16.43 o 2 6 -8 940.35 934.80 27.38 o 4 6 -8 428.15 441.67 16.48 o 6 6 -8 2237.73 2404.74 56.29 o 8 6 -8 515.78 534.00 21.57 o 10 6 -8 322.61 345.01 23.13 o 12 6 -8 324.29 290.44 30.17 o -3 7 -8 394.91 437.23 20.75 o -1 7 -8 2546.10 2475.57 54.88 o 1 7 -8 1180.37 1141.73 30.43 o 3 7 -8 342.80 325.60 15.56 o 5 7 -8 350.99 319.06 20.57 o 7 7 -8 430.48 427.36 18.84 o 9 7 -8 1087.07 1112.54 39.14 o 11 7 -8 821.47 923.76 47.95 o 13 7 -8 91.01 82.47 17.35 o -2 8 -8 644.38 657.08 23.46 o 0 8 -8 710.53 689.75 20.70 o 2 8 -8 788.07 807.41 24.45 o 4 8 -8 1180.04 1179.57 28.94 o 6 8 -8 411.80 416.63 18.09 o 8 8 -8 365.08 379.61 38.05 o 10 8 -8 243.88 234.78 19.84 o 12 8 -8 248.52 235.22 28.50 o -3 9 -8 43.86 26.94 8.89 o -1 9 -8 126.84 127.94 10.47 o 1 9 -8 384.81 368.88 15.19 o 3 9 -8 56.32 68.96 10.10 o 5 9 -8 73.31 65.16 9.01 o 7 9 -8 173.36 183.79 17.46 o 9 9 -8 85.87 69.30 13.06 o 11 9 -8 105.43 135.63 17.01 o -2 10 -8 196.63 217.61 15.02 o 0 10 -8 302.17 292.51 13.91 o 2 10 -8 104.06 97.48 8.69 o 4 10 -8 10.95 14.32 7.62 o 6 10 -8 75.73 93.36 10.49 o 8 10 -8 27.30 20.84 9.18 o 10 10 -8 24.07 6.65 10.46 o 12 10 -8 12.40 3.00 15.31 o -3 11 -8 107.65 89.59 11.26 o -1 11 -8 487.04 479.13 17.73 o 1 11 -8 727.74 741.18 19.10 o 3 11 -8 405.15 367.88 19.04 o 5 11 -8 161.47 178.59 12.44 o 7 11 -8 80.34 86.47 11.99 o 9 11 -8 715.80 790.10 32.72 o 11 11 -8 431.40 450.51 26.75 o -2 12 -8 395.48 419.75 23.34 o 0 12 -8 412.63 402.46 16.15 o 2 12 -8 471.03 520.72 17.12 o 4 12 -8 1158.63 1162.83 39.52 o 6 12 -8 668.35 676.57 26.44 o 8 12 -8 62.22 75.15 12.80 o 10 12 -8 249.65 229.33 19.63 o 12 12 -8 64.50 55.22 19.72 o -3 13 -8 371.34 381.01 31.72 o -1 13 -8 852.39 870.94 30.66 o 1 13 -8 495.35 561.27 17.99 o 3 13 -8 644.89 634.89 27.40 o 5 13 -8 470.95 409.06 33.61 o 7 13 -8 1310.11 1293.41 41.56 o 9 13 -8 593.30 619.26 27.70 o 11 13 -8 843.15 856.15 35.29 o -2 14 -8 253.86 258.42 18.91 o 0 14 -8 644.17 644.08 22.27 o 2 14 -8 120.49 130.47 10.41 o 4 14 -8 638.87 603.58 27.15 o 6 14 -8 393.25 383.42 20.86 o 8 14 -8 460.63 395.03 23.12 o 10 14 -8 230.18 214.17 19.33 o -1 15 -8 385.78 365.50 21.36 o 1 15 -8 162.47 145.79 10.50 o 3 15 -8 225.16 231.56 18.60 o 5 15 -8 596.89 593.51 36.97 o 7 15 -8 320.67 336.40 20.37 o 9 15 -8 230.04 227.16 18.36 o 11 15 -8 152.45 101.89 37.64 o -2 16 -8 56.04 34.18 10.63 o 0 16 -8 156.78 165.39 12.97 o 2 16 -8 18.81 16.85 7.90 o 4 16 -8 60.94 67.09 14.49 o 6 16 -8 309.89 309.39 19.43 o 8 16 -8 277.33 253.04 19.34 o 10 16 -8 67.74 65.18 13.21 o -1 17 -8 67.69 85.20 13.93 o 1 17 -8 51.58 42.76 8.73 o 3 17 -8 85.31 74.01 12.47 o 5 17 -8 156.65 140.21 19.24 o 7 17 -8 223.65 188.57 21.95 o 9 17 -8 148.14 139.22 16.22 o 11 17 -8 45.93 46.94 16.55 o 0 18 -8 280.73 291.54 18.40 o 2 18 -8 296.78 328.55 21.51 o 4 18 -8 754.18 842.49 33.58 o 6 18 -8 341.85 352.96 41.00 o 8 18 -8 179.83 211.96 18.24 o 10 18 -8 17.30 26.28 11.06 o -1 19 -8 397.97 368.51 24.68 o 1 19 -8 113.05 155.31 15.90 o 3 19 -8 492.07 504.92 25.52 o 5 19 -8 1072.49 1181.15 50.86 o 7 19 -8 673.04 700.95 29.34 o 9 19 -8 449.21 458.73 28.59 o 0 20 -8 346.87 322.73 27.77 o 2 20 -8 231.77 251.80 19.95 o 4 20 -8 665.39 692.89 30.47 o 6 20 -8 512.35 513.92 35.02 o 8 20 -8 291.62 362.40 22.66 o 1 21 -8 131.42 153.11 16.62 o 3 21 -8 40.13 28.50 11.62 o 5 21 -8 228.87 201.39 24.34 o 7 21 -8 198.34 193.62 23.02 o 9 21 -8 262.40 275.22 21.89 o 2 22 -8 46.28 48.58 11.89 o 4 22 -8 199.93 188.83 18.74 o 6 22 -8 158.04 131.33 16.50 o 8 22 -8 32.91 35.62 15.21 o 3 23 -8 11.69 18.04 10.59 o 5 23 -8 64.59 84.45 14.71 o 7 23 -8 20.88 8.70 10.97 o 4 24 -8 147.12 173.56 19.84 o 6 24 -8 363.79 357.68 25.88 o -5 1 -7 192.86 182.47 19.05 o -3 1 -7 242.43 261.05 16.95 o -1 1 -7 1067.95 1077.11 27.26 o 1 1 -7 482.85 461.40 13.28 o 3 1 -7 649.69 609.99 16.39 o 5 1 -7 425.60 395.48 16.61 o 7 1 -7 110.68 117.64 11.25 o 9 1 -7 1650.24 1552.74 41.00 o 11 1 -7 179.58 168.26 16.65 o 13 1 -7 222.19 220.80 18.66 o -4 2 -7 271.23 233.27 15.31 o -2 2 -7 804.24 746.94 28.18 o 0 2 -7 323.22 298.77 10.90 o 2 2 -7 2378.85 2420.54 45.29 o 4 2 -7 4732.41 4695.46 86.99 o 6 2 -7 2356.32 2337.56 53.88 o 8 2 -7 2302.46 2290.95 54.74 o 10 2 -7 992.41 1020.86 30.48 o 12 2 -7 84.30 65.91 12.28 o -5 3 -7 1061.03 1021.81 35.68 o -3 3 -7 527.79 488.66 19.32 o -1 3 -7 364.97 320.61 14.05 o 1 3 -7 1088.46 1119.70 23.56 o 3 3 -7 1788.90 1741.74 34.34 o 5 3 -7 2314.98 2242.69 50.66 o 7 3 -7 1769.89 1751.98 45.53 o 9 3 -7 518.96 549.61 26.78 o 11 3 -7 439.98 479.73 25.02 o 13 3 -7 445.99 513.47 27.16 o -4 4 -7 825.83 829.10 26.26 o -2 4 -7 1284.76 1296.96 33.18 o 0 4 -7 1932.67 1956.71 42.57 o 2 4 -7 2275.46 2227.39 41.33 o 4 4 -7 1724.20 1803.34 38.56 o 6 4 -7 4357.36 4313.86 89.13 o 8 4 -7 977.25 937.07 28.27 o 10 4 -7 290.29 273.08 30.84 o 12 4 -7 372.53 357.20 22.26 o -5 5 -7 324.45 319.56 20.47 o -3 5 -7 210.50 206.50 14.01 o -1 5 -7 1500.66 1496.89 28.79 o 1 5 -7 747.29 795.67 19.14 o 3 5 -7 2448.29 2504.39 46.09 o 5 5 -7 981.24 916.22 26.51 o 7 5 -7 1209.04 1198.09 33.26 o 9 5 -7 1326.92 1300.11 41.19 o 11 5 -7 108.35 113.12 15.08 o 13 5 -7 57.28 40.19 15.40 o -4 6 -7 56.82 64.25 10.14 o 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