#------------------------------------------------------------------------------ #$Date: 2017-07-25 11:54:36 +0300 (Tue, 25 Jul 2017) $ #$Revision: 199062 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/81/2108117.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_2108117 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 8.4086 _cell_length_b 9.7870 _cell_length_c 11.0477 _exptl_crystal_F_000 440.00 _reflns_d_resolution_high 0.8378 _cod_data_source_file eb5057Comp_1asup2.hkl _cod_data_source_block Comp_1a _shelx_title ' exp_1397 in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 105.27 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -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 2 0 0 1967.68 2080.41 40.69 o 4 0 0 1814.39 1870.03 45.41 o 6 0 0 161.48 134.37 15.61 o 8 0 0 489.36 455.00 33.59 o 10 0 0 179.91 178.46 25.47 o 1 1 0 1909.81 2210.57 48.47 o 2 1 0 354.33 303.92 14.54 o 3 1 0 72.17 39.66 9.80 o 4 1 0 4.04 7.23 3.41 o 5 1 0 448.52 479.10 30.25 o 6 1 0 92.46 87.99 9.60 o 7 1 0 0.02 1.38 4.31 o 8 1 0 224.07 227.59 28.02 o 9 1 0 324.81 354.83 22.89 o 10 1 0 10.03 5.87 5.69 o 0 2 0 11081.12 12872.29 46.38 o 1 2 0 1936.45 2065.03 22.14 o 2 2 0 2249.16 2261.52 39.40 o 3 2 0 1123.73 1118.41 31.90 o 4 2 0 139.78 113.55 12.09 o 5 2 0 288.86 275.76 14.45 o 6 2 0 536.60 597.27 23.35 o 7 2 0 682.04 728.33 42.14 o 8 2 0 158.30 161.51 14.62 o 9 2 0 184.60 194.24 25.08 o 1 3 0 899.52 917.67 9.41 o 2 3 0 79.63 60.30 4.33 o 3 3 0 958.32 905.85 31.03 o 4 3 0 43.76 41.50 8.46 o 5 3 0 124.67 128.67 15.03 o 6 3 0 109.25 100.55 14.21 o 7 3 0 5.62 10.14 8.42 o 8 3 0 222.05 248.70 27.33 o 9 3 0 157.95 157.58 22.26 o 0 4 0 8271.77 9658.12 44.18 o 1 4 0 567.73 612.88 13.37 o 2 4 0 9.24 3.80 1.57 o 3 4 0 110.85 88.58 6.23 o 4 4 0 3031.64 2995.01 65.66 o 5 4 0 1157.80 1154.08 44.00 o 6 4 0 408.48 427.22 29.33 o 7 4 0 76.28 73.80 14.33 o 8 4 0 95.20 104.91 17.64 o 9 4 0 8.85 8.54 9.68 o 1 5 0 1.93 2.13 1.18 o 2 5 0 318.59 311.27 9.38 o 3 5 0 1220.29 1228.54 23.05 o 4 5 0 1885.92 1921.97 32.16 o 5 5 0 16.49 11.54 7.11 o 6 5 0 70.12 57.54 12.37 o 7 5 0 117.18 147.84 20.02 o 8 5 0 0.58 4.15 8.20 o 9 5 0 62.04 71.59 17.35 o 0 6 0 0.09 4.70 2.70 o 1 6 0 335.44 330.66 9.47 o 2 6 0 315.69 323.17 9.73 o 3 6 0 279.29 271.52 11.28 o 4 6 0 233.54 229.63 11.52 o 5 6 0 1383.74 1402.98 63.76 o 6 6 0 140.03 121.75 10.11 o 7 6 0 38.62 62.69 14.37 o 8 6 0 128.87 135.68 20.85 o 1 7 0 337.35 315.66 9.89 o 2 7 0 283.86 280.56 11.11 o 3 7 0 87.17 88.87 11.21 o 4 7 0 2338.35 2550.16 73.74 o 5 7 0 283.14 288.73 27.39 o 6 7 0 20.03 29.90 11.06 o 7 7 0 14.24 24.98 11.04 o 8 7 0 49.48 56.16 15.76 o 0 8 0 1217.22 1341.30 32.97 o 1 8 0 509.54 537.81 20.83 o 2 8 0 1.84 3.98 5.67 o 3 8 0 61.23 49.06 11.69 o 4 8 0 248.36 205.31 23.54 o 5 8 0 6.62 5.76 6.08 o 6 8 0 146.50 166.30 22.92 o 7 8 0 77.71 97.53 18.42 o 1 9 0 73.57 65.93 13.45 o 2 9 0 496.50 517.69 35.52 o 3 9 0 8.35 7.07 5.31 o 4 9 0 153.26 147.12 20.77 o 5 9 0 72.62 63.04 15.46 o 6 9 0 28.33 33.38 12.17 o 0 10 0 0.10 -8.13 8.45 o 1 10 0 622.03 734.74 45.07 o 2 10 0 168.06 189.48 23.52 o 3 10 0 27.61 22.88 9.92 o 4 10 0 2.25 -3.03 7.66 o 5 10 0 0.29 14.27 10.52 o 1 11 0 189.68 230.68 27.53 o 2 11 0 90.22 101.52 19.19 o 3 11 0 43.22 69.07 16.80 o 1 0 1 2327.07 2489.64 86.36 o 2 0 1 10090.95 11102.90 95.62 o 3 0 1 168.88 162.21 8.42 o 4 0 1 556.36 605.33 18.27 o 5 0 1 389.64 374.12 25.16 o 6 0 1 0.17 -3.78 3.78 o 7 0 1 757.90 771.73 28.13 o 8 0 1 1186.21 1230.08 38.71 o 9 0 1 272.31 277.35 20.21 o 10 0 1 367.37 360.26 29.27 o -9 1 1 43.44 41.05 8.78 o -8 1 1 273.85 288.42 19.27 o -7 1 1 181.78 178.90 14.02 o -6 1 1 205.53 207.72 13.72 o -5 1 1 156.72 149.73 10.98 o -4 1 1 305.61 314.68 13.52 o -3 1 1 830.21 859.96 24.49 o -2 1 1 1873.67 1867.10 22.99 o -1 1 1 1863.20 2190.20 19.24 o 0 1 1 0.10 2.04 1.25 o 1 1 1 1858.71 2162.42 13.64 o 2 1 1 1924.47 1913.24 21.98 o 3 1 1 839.95 834.35 19.49 o 4 1 1 305.03 315.93 13.49 o 5 1 1 155.84 165.37 11.27 o 6 1 1 198.21 186.03 13.28 o 7 1 1 184.85 193.85 14.72 o 8 1 1 274.83 273.13 18.74 o 9 1 1 43.22 43.60 8.88 o -9 2 1 16.19 16.25 10.34 o -8 2 1 351.44 382.62 31.75 o -7 2 1 69.65 52.52 8.83 o -6 2 1 377.48 374.34 18.81 o -5 2 1 102.50 104.53 17.59 o -4 2 1 681.53 633.00 27.62 o -3 2 1 49.19 52.42 7.76 o -2 2 1 10707.30 11837.58 91.47 o -1 2 1 3617.59 3655.82 20.50 o 0 2 1 63.58 77.66 3.89 o 1 2 1 3611.73 3556.62 22.86 o 2 2 1 10757.04 11860.52 107.96 o 3 2 1 48.84 49.03 5.18 o 4 2 1 702.02 659.70 27.58 o 5 2 1 102.82 104.36 9.05 o 6 2 1 378.38 393.57 19.14 o 7 2 1 67.73 60.47 10.30 o 8 2 1 353.46 369.02 24.81 o 9 2 1 16.26 16.21 10.74 o -9 3 1 98.69 118.21 19.48 o -8 3 1 97.63 107.36 18.90 o -7 3 1 153.27 142.10 19.14 o -6 3 1 348.36 325.83 24.93 o -5 3 1 172.12 158.98 16.71 o -4 3 1 1124.24 1111.03 38.03 o -3 3 1 1018.36 1042.75 33.65 o -2 3 1 900.70 917.00 17.60 o -1 3 1 1502.70 1459.87 20.09 o 0 3 1 895.03 852.46 19.53 o 1 3 1 1475.20 1458.36 25.86 o 2 3 1 904.07 944.34 19.56 o 3 3 1 1001.49 1068.64 23.44 o 4 3 1 1132.80 1123.50 37.71 o 5 3 1 175.94 170.68 16.44 o 6 3 1 354.91 340.03 25.34 o 7 3 1 155.05 162.00 20.32 o 8 3 1 95.58 145.80 21.27 o 9 3 1 98.16 92.15 17.38 o -9 4 1 176.99 199.94 27.52 o -8 4 1 59.70 61.83 14.57 o -7 4 1 222.10 234.04 23.77 o -6 4 1 164.51 150.28 17.64 o -5 4 1 1171.45 1174.65 45.03 o -4 4 1 1930.61 2008.27 54.43 o -3 4 1 886.58 865.76 20.14 o -2 4 1 698.81 658.57 15.86 o -1 4 1 422.56 418.31 11.96 o 0 4 1 0.95 0.77 1.23 o 1 4 1 428.61 400.41 20.90 o 2 4 1 715.99 689.70 11.04 o 3 4 1 885.74 882.25 22.93 o 4 4 1 1943.51 2026.44 53.87 o 5 4 1 1178.20 1181.86 44.19 o 6 4 1 158.96 153.59 17.73 o 7 4 1 225.35 221.08 22.72 o 8 4 1 57.16 52.61 12.68 o 9 4 1 183.53 228.58 28.72 o -9 5 1 4.25 -0.88 7.25 o -8 5 1 47.86 39.88 11.95 o -7 5 1 195.14 215.21 24.26 o -6 5 1 498.99 493.43 33.31 o -5 5 1 811.71 813.12 24.10 o -4 5 1 838.90 785.15 57.77 o -3 5 1 898.77 917.00 21.67 o -2 5 1 237.07 225.52 9.97 o -1 5 1 336.68 305.32 11.28 o 0 5 1 27.22 25.85 4.79 o 1 5 1 335.33 318.32 12.56 o 2 5 1 229.77 220.83 6.37 o 3 5 1 913.54 945.74 16.08 o 4 5 1 827.57 822.51 36.53 o 5 5 1 801.21 822.38 38.81 o 6 5 1 506.57 528.86 33.67 o 7 5 1 192.76 204.31 23.22 o 8 5 1 47.59 45.38 13.20 o 9 5 1 3.85 3.13 7.98 o -8 6 1 8.22 -1.75 8.15 o -7 6 1 79.19 65.28 15.16 o -6 6 1 100.94 79.79 8.71 o -5 6 1 104.82 81.15 13.31 o -4 6 1 228.64 208.85 11.83 o -3 6 1 564.84 561.62 17.44 o -2 6 1 2008.18 2111.64 32.23 o -1 6 1 443.06 441.48 8.87 o 0 6 1 50.76 49.59 3.85 o 1 6 1 450.89 448.38 9.36 o 2 6 1 2003.82 2071.86 25.97 o 3 6 1 557.72 554.17 16.78 o 4 6 1 227.45 210.68 10.29 o 5 6 1 103.08 84.70 13.19 o 6 6 1 99.05 82.47 14.55 o 7 6 1 80.68 67.64 13.87 o 8 6 1 6.90 9.75 8.06 o -7 7 1 129.63 120.61 20.15 o -6 7 1 735.36 837.57 46.84 o -5 7 1 122.12 110.65 10.92 o -4 7 1 337.99 301.13 26.24 o -3 7 1 493.31 502.62 19.14 o -2 7 1 359.19 338.11 13.80 o -1 7 1 157.34 162.43 20.18 o 0 7 1 0.05 1.23 2.54 o 1 7 1 163.92 165.26 7.46 o 2 7 1 360.73 334.48 10.78 o 3 7 1 487.41 528.19 21.54 o 4 7 1 340.63 356.35 28.19 o 5 7 1 121.39 127.33 17.94 o 6 7 1 724.64 765.09 44.64 o 7 7 1 126.75 137.36 20.72 o -7 8 1 200.90 186.05 25.30 o -6 8 1 17.02 24.18 9.68 o -5 8 1 110.19 100.67 16.96 o -4 8 1 21.42 19.19 8.44 o -3 8 1 372.99 406.25 30.35 o -2 8 1 103.57 87.44 7.51 o -1 8 1 31.22 30.18 4.86 o 0 8 1 294.56 264.60 16.59 o 1 8 1 31.89 27.58 7.69 o 2 8 1 98.59 80.70 12.29 o 3 8 1 361.50 376.18 29.28 o 4 8 1 20.95 27.70 10.24 o 5 8 1 112.07 152.37 20.69 o 6 8 1 19.04 5.70 6.36 o 7 8 1 202.85 235.98 27.80 o -6 9 1 185.14 204.95 26.01 o -5 9 1 20.58 7.81 7.82 o -4 9 1 7.48 21.47 9.84 o -3 9 1 6.85 5.89 7.24 o -2 9 1 210.01 225.49 24.61 o -1 9 1 234.25 283.28 26.40 o 0 9 1 682.87 742.11 32.04 o 1 9 1 232.08 238.43 25.30 o 2 9 1 213.52 189.85 25.29 o 3 9 1 7.02 6.48 5.47 o 4 9 1 8.08 4.90 6.64 o 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79.79 7.16 o -3 1 2 443.56 458.88 14.11 o -2 1 2 1785.47 1899.74 22.23 o -1 1 2 467.94 429.10 5.13 o 0 1 2 2511.55 2700.64 14.54 o 1 1 2 468.83 424.35 5.61 o 2 1 2 1783.59 1927.98 16.81 o 3 1 2 479.26 474.07 18.35 o 4 1 2 74.46 84.51 7.28 o 5 1 2 223.36 218.32 20.08 o 6 1 2 686.29 721.48 35.27 o 7 1 2 142.15 122.76 12.05 o 8 1 2 35.53 42.04 18.93 o 9 1 2 74.19 78.50 11.22 o -9 2 2 222.90 255.87 28.78 o -8 2 2 336.63 329.04 29.52 o -7 2 2 450.04 461.82 33.63 o -6 2 2 931.22 963.68 43.39 o -5 2 2 634.43 603.15 29.97 o -4 2 2 180.83 192.24 15.67 o -3 2 2 1353.44 1385.76 36.00 o -2 2 2 1127.46 1125.38 19.59 o -1 2 2 490.98 465.08 6.35 o 0 2 2 3480.72 3732.12 28.45 o 1 2 2 488.10 459.53 8.19 o 2 2 2 1134.41 1135.77 14.19 o 3 2 2 1359.30 1351.51 24.84 o 4 2 2 174.35 182.99 10.61 o 5 2 2 625.20 563.17 23.95 o 6 2 2 927.16 949.24 29.54 o 7 2 2 447.92 452.17 22.65 o 8 2 2 332.86 330.68 20.81 o 9 2 2 218.17 235.09 27.64 o -9 3 2 88.64 74.41 15.85 o -8 3 2 41.69 41.47 12.95 o -7 3 2 420.48 445.64 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17.45 o -8 5 2 172.96 170.41 14.48 o -7 5 2 41.38 22.90 5.64 o -6 5 2 394.51 382.39 38.56 o -5 5 2 807.94 783.46 24.53 o -4 5 2 771.22 735.78 22.40 o -3 5 2 227.98 220.69 11.29 o -2 5 2 755.03 704.71 20.11 o -1 5 2 694.70 713.91 18.83 o 0 5 2 445.62 1744.46 2707.79 o 1 5 2 706.26 729.47 19.88 o 2 5 2 740.48 730.12 20.98 o 3 5 2 234.75 234.81 5.58 o 4 5 2 786.64 817.51 25.77 o 5 5 2 802.04 779.39 37.87 o 6 5 2 393.75 413.03 29.85 o 7 5 2 40.53 60.67 14.15 o 8 5 2 176.68 185.72 23.78 o -8 6 2 10.82 -0.42 6.43 o -7 6 2 206.36 184.60 55.20 o -6 6 2 129.41 128.04 11.05 o -5 6 2 281.08 285.27 15.54 o -4 6 2 519.39 541.84 19.63 o -3 6 2 243.09 237.71 12.34 o -2 6 2 14.51 13.97 3.35 o -1 6 2 16.04 11.74 3.29 o 0 6 2 26.60 27.17 3.21 o 1 6 2 14.12 8.79 3.28 o 2 6 2 14.96 8.74 9.28 o 3 6 2 249.59 248.96 14.11 o 4 6 2 515.14 546.20 13.08 o 5 6 2 279.83 263.06 24.05 o 6 6 2 134.20 124.02 17.90 o 7 6 2 209.39 227.64 25.27 o 8 6 2 10.40 8.48 8.16 o -7 7 2 85.32 82.71 17.02 o -6 7 2 196.88 184.98 22.76 o -5 7 2 169.28 167.48 12.19 o -4 7 2 795.22 759.81 65.71 o -3 7 2 243.92 232.49 12.92 o -2 7 2 477.92 463.86 17.55 o -1 7 2 450.09 436.76 21.22 o 0 7 2 266.25 254.72 16.86 o 1 7 2 448.24 494.85 18.88 o 2 7 2 474.43 466.66 43.31 o 3 7 2 252.92 267.42 15.52 o 4 7 2 790.05 862.91 29.40 o 5 7 2 170.60 181.91 21.25 o 6 7 2 196.58 214.52 24.16 o 7 7 2 87.66 80.36 16.68 o -7 8 2 14.43 13.98 7.94 o -6 8 2 1.89 -1.52 7.11 o -5 8 2 56.93 64.70 14.15 o -4 8 2 82.37 83.28 15.61 o -3 8 2 65.95 62.23 7.17 o -2 8 2 546.73 531.33 29.76 o -1 8 2 490.80 490.26 50.41 o 0 8 2 201.75 202.99 12.55 o 1 8 2 479.42 506.85 20.51 o 2 8 2 534.46 518.84 21.70 o 3 8 2 66.21 70.97 12.25 o 4 8 2 82.59 72.55 9.59 o 5 8 2 56.66 71.91 14.58 o 6 8 2 2.08 -1.61 8.57 o 7 8 2 13.77 12.34 10.28 o -6 9 2 95.40 108.25 20.02 o -5 9 2 14.29 22.35 10.39 o -4 9 2 267.40 320.31 30.34 o -3 9 2 30.49 45.50 13.76 o -2 9 2 30.65 30.37 9.47 o -1 9 2 443.94 469.98 33.92 o 0 9 2 4.60 4.07 3.01 o 1 9 2 443.27 490.76 21.33 o 2 9 2 30.51 29.01 7.82 o 3 9 2 28.81 27.12 6.40 o 4 9 2 266.36 329.31 30.34 o 5 9 2 14.42 20.94 8.14 o 6 9 2 94.75 91.87 17.96 o -4 10 2 0.82 3.92 7.07 o -3 10 2 101.50 90.44 16.62 o -2 10 2 348.97 396.04 33.80 o -1 10 2 21.27 35.77 10.56 o 0 10 2 0.02 -1.61 5.05 o 1 10 2 20.92 32.42 11.10 o 2 10 2 344.96 400.04 33.92 o 3 10 2 102.78 69.29 9.85 o 4 10 2 0.84 -8.74 8.74 o -3 11 2 30.36 47.43 16.01 o -2 11 2 16.21 17.81 10.32 o -1 11 2 211.75 228.63 27.44 o 0 11 2 2.91 0.43 4.40 o 1 11 2 207.12 237.36 21.62 o 2 11 2 16.81 18.51 9.02 o 3 11 2 32.26 37.76 13.03 o 1 0 3 10522.69 11119.97 96.17 o 2 0 3 481.43 519.01 8.49 o 3 0 3 4281.48 4670.90 51.72 o 4 0 3 398.15 380.36 11.91 o 5 0 3 1270.16 1306.62 30.45 o 6 0 3 481.63 481.94 26.10 o 7 0 3 181.95 187.37 14.16 o 8 0 3 89.47 84.99 10.83 o 9 0 3 5.33 16.49 8.76 o -9 1 3 120.44 128.07 13.88 o -8 1 3 20.28 16.66 6.39 o -7 1 3 43.54 35.33 7.18 o -6 1 3 31.65 19.60 5.03 o -5 1 3 54.67 48.05 6.96 o -4 1 3 2066.11 2127.55 61.61 o -3 1 3 95.11 90.76 6.63 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88.88 10.21 o 2 3 11 266.28 279.12 17.97 o 3 3 11 173.92 175.16 14.50 o 4 3 11 84.42 84.85 24.00 o -4 4 11 276.07 308.74 30.67 o -3 4 11 13.15 11.11 7.44 o -2 4 11 109.16 115.19 18.89 o -1 4 11 431.93 442.70 34.68 o 0 4 11 65.48 60.17 14.50 o 1 4 11 428.35 471.02 35.73 o 2 4 11 106.99 100.28 16.98 o 3 4 11 12.87 17.61 6.35 o 4 4 11 275.37 361.98 22.04 o -3 5 11 81.19 78.76 15.61 o -2 5 11 364.13 387.74 33.50 o -1 5 11 64.99 65.42 14.67 o 0 5 11 6.45 0.32 6.65 o 1 5 11 67.88 79.43 15.84 o 2 5 11 362.51 390.06 34.04 o 3 5 11 83.78 101.27 18.06 o -2 6 11 97.96 116.39 19.73 o -1 6 11 73.93 76.40 16.05 o 0 6 11 303.30 312.54 31.37 o 1 6 11 74.16 85.53 16.56 o 2 6 11 100.52 84.58 17.11 o 0 0 12 384.60 339.97 28.78 o 1 0 12 24.43 30.41 6.85 o 2 0 12 167.31 178.73 15.09 o 3 0 12 184.65 216.51 16.94 o 4 0 12 0.81 5.57 4.52 o -4 1 12 129.94 144.63 14.17 o -3 1 12 279.87 329.56 20.56 o -2 1 12 182.85 194.84 15.64 o -1 1 12 115.04 125.78 12.66 o 0 1 12 62.75 47.85 7.95 o 1 1 12 113.02 110.37 21.72 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