#------------------------------------------------------------------------------ #$Date: 2016-04-06 17:10:00 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181908 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/08/2240871.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_2240871 _cell_angle_alpha 90.000 _cell_angle_beta 96.062 _cell_angle_gamma 90.000 _cell_length_a 13.0171 _cell_length_b 3.8488 _cell_length_c 13.5989 _exptl_crystal_F_000 384.00 _reflns_d_resolution_high 0.7102 _cod_data_source_file ld2134Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' pm in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 155.28 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -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 83.36 113.63 4.35 o 3 0 0 0.46 6.52 1.25 o 4 0 0 81.49 80.67 4.01 o 5 0 0 12780.83 12833.88 234.95 o 6 0 0 2711.64 2638.50 52.87 o 7 0 0 4697.15 4710.41 53.29 o 8 0 0 5406.38 5576.77 75.23 o 9 0 0 1544.34 1582.51 25.64 o 10 0 0 60.96 71.60 5.06 o 11 0 0 853.65 881.19 12.83 o 12 0 0 2393.28 2480.65 30.33 o 13 0 0 2193.54 2244.99 33.74 o 14 0 0 2629.21 2642.77 38.93 o 15 0 0 498.66 529.04 15.88 o 16 0 0 3.31 4.53 10.10 o 17 0 0 121.58 152.98 15.95 o 18 0 0 212.39 178.89 24.20 o 1 1 0 2253.68 2385.32 16.54 o 2 1 0 13917.37 14602.83 120.27 o 3 1 0 5330.06 5548.12 40.10 o 4 1 0 5515.68 5340.77 36.10 o 5 1 0 2154.37 2237.30 16.68 o 6 1 0 175.48 160.36 3.16 o 7 1 0 305.32 326.72 4.78 o 8 1 0 304.30 314.11 5.04 o 9 1 0 2154.10 2162.40 18.11 o 10 1 0 5147.10 5133.96 37.83 o 11 1 0 1297.53 1300.79 13.24 o 12 1 0 599.88 600.45 10.72 o 13 1 0 2.96 12.20 5.16 o 14 1 0 204.30 213.16 10.26 o 15 1 0 854.65 892.84 21.10 o 16 1 0 613.36 574.69 15.99 o 17 1 0 547.44 533.38 16.10 o 0 2 0 1143.14 1139.86 20.67 o 1 2 0 181.49 189.02 3.69 o 2 2 0 3099.46 3177.29 22.99 o 3 2 0 50.57 56.03 3.11 o 4 2 0 234.90 247.98 5.26 o 5 2 0 556.86 564.29 8.32 o 6 2 0 434.52 431.04 9.04 o 7 2 0 902.92 900.23 16.74 o 8 2 0 685.80 654.22 10.28 o 9 2 0 50.01 51.41 4.16 o 10 2 0 0.23 4.05 3.08 o 11 2 0 61.55 58.40 5.02 o 12 2 0 441.74 414.64 10.81 o 13 2 0 341.41 334.87 12.53 o 14 2 0 108.73 102.60 8.80 o 15 2 0 15.23 10.45 7.13 o 16 2 0 123.34 142.58 11.10 o 1 3 0 222.35 233.48 6.37 o 2 3 0 56.90 61.56 3.85 o 3 3 0 98.36 92.97 4.82 o 4 3 0 0.63 1.88 2.90 o 5 3 0 138.37 136.14 5.67 o 6 3 0 324.98 316.68 11.16 o 7 3 0 1.32 2.96 3.38 o 8 3 0 147.04 138.52 6.24 o 9 3 0 6.33 11.29 3.70 o 10 3 0 259.89 260.60 8.37 o 11 3 0 8.01 2.27 4.50 o 12 3 0 2.29 0.95 5.33 o 13 3 0 7.55 15.76 7.25 o 14 3 0 26.21 27.95 7.74 o 15 3 0 44.05 47.53 9.11 o 0 4 0 1361.55 1354.25 31.66 o 1 4 0 742.04 721.75 29.53 o 2 4 0 53.54 58.41 6.55 o 3 4 0 30.57 39.71 5.17 o 4 4 0 262.66 245.17 7.75 o 5 4 0 539.16 536.85 10.84 o 6 4 0 69.88 74.80 5.78 o 7 4 0 461.40 448.24 10.48 o 8 4 0 353.77 350.49 9.84 o 9 4 0 111.24 110.57 7.20 o 10 4 0 5.31 2.29 5.21 o 11 4 0 47.33 40.10 7.00 o 12 4 0 358.48 361.62 12.70 o 1 5 0 134.38 133.83 10.19 o 2 5 0 678.75 701.94 18.17 o 3 5 0 897.61 884.17 20.45 o 4 5 0 131.02 144.28 10.64 o 5 5 0 281.65 296.75 13.07 o 6 5 0 87.26 96.90 9.79 o 7 5 0 0.85 5.21 7.31 o -17 1 1 298.08 323.95 13.28 o -16 1 1 626.08 641.44 16.39 o -15 1 1 186.52 179.31 10.42 o -14 1 1 385.71 402.40 16.76 o -13 1 1 102.56 104.97 6.81 o -12 1 1 73.50 75.14 4.67 o -11 1 1 223.55 224.31 5.33 o -10 1 1 97.02 107.06 4.09 o -9 1 1 1492.06 1481.48 13.60 o -8 1 1 1711.25 1713.41 14.69 o -7 1 1 1499.02 1565.53 14.12 o -6 1 1 5.19 6.58 1.33 o -5 1 1 36.26 31.32 2.21 o -4 1 1 421.21 413.54 4.24 o -3 1 1 4462.75 4579.41 36.55 o -2 1 1 16717.95 17676.04 148.69 o -1 1 1 19.92 22.33 2.25 o 0 1 1 1791.50 1936.15 12.84 o 1 1 1 672.03 694.44 5.80 o 2 1 1 12.64 25.87 3.93 o 3 1 1 3552.66 3698.31 25.38 o 4 1 1 587.87 576.11 5.59 o 5 1 1 1873.03 1896.58 14.60 o 6 1 1 3939.19 4102.45 27.55 o 7 1 1 163.07 156.73 3.57 o 8 1 1 776.91 834.78 8.83 o 9 1 1 363.56 386.74 6.05 o 10 1 1 513.55 508.30 9.11 o 11 1 1 1140.48 1168.33 12.98 o 12 1 1 742.23 765.54 17.58 o 13 1 1 122.61 138.04 8.37 o 14 1 1 29.34 29.81 6.81 o 15 1 1 53.72 45.58 7.40 o 16 1 1 153.42 148.04 10.49 o 17 1 1 214.52 195.94 11.85 o -17 2 1 472.60 499.89 18.73 o -16 2 1 62.19 61.22 8.63 o -15 2 1 91.22 94.29 9.13 o -14 2 1 449.62 456.18 30.11 o -13 2 1 1001.25 971.20 16.87 o -12 2 1 2180.64 2129.07 22.36 o -11 2 1 965.75 963.02 17.43 o -10 2 1 21.26 23.66 4.10 o -9 2 1 627.54 626.02 10.26 o -8 2 1 7.85 16.33 3.03 o -7 2 1 3242.50 3159.05 29.15 o -6 2 1 4934.58 4797.97 40.97 o -5 2 1 2979.77 2978.85 26.94 o -4 2 1 7317.25 7572.59 60.78 o -3 2 1 223.37 217.19 4.83 o -2 2 1 2347.68 2471.19 18.37 o -1 2 1 2413.28 2383.38 17.82 o 0 2 1 1310.05 1293.56 10.78 o 1 2 1 7373.36 7383.90 49.82 o 2 2 1 2529.46 2384.50 17.90 o 3 2 1 2070.23 2082.84 16.82 o 4 2 1 65.09 71.36 2.73 o 5 2 1 16.08 29.50 3.17 o 6 2 1 2109.63 2090.06 20.64 o 7 2 1 3080.61 3073.01 26.38 o 8 2 1 5216.76 5097.67 44.35 o 9 2 1 973.73 984.15 13.35 o 10 2 1 271.07 263.78 7.69 o 11 2 1 20.80 17.39 4.45 o 12 2 1 448.88 425.45 12.99 o 13 2 1 1020.52 1022.16 29.31 o 14 2 1 732.83 713.27 17.73 o 15 2 1 932.11 938.42 20.79 o 16 2 1 303.35 337.14 22.58 o -15 3 1 791.70 851.92 20.89 o -14 3 1 686.48 691.66 18.16 o -13 3 1 57.91 64.04 7.03 o -12 3 1 25.06 19.64 5.16 o -11 3 1 346.91 352.09 9.07 o -10 3 1 1006.77 1014.80 15.29 o -9 3 1 1979.93 1929.80 22.24 o -8 3 1 871.24 831.63 13.56 o -7 3 1 1917.36 1832.26 21.68 o -6 3 1 481.05 490.71 9.24 o -5 3 1 293.79 273.96 7.31 o -4 3 1 3240.95 3174.35 29.81 o -3 3 1 2180.87 2123.04 22.59 o -2 3 1 3999.33 3895.55 34.60 o -1 3 1 1903.50 1909.97 16.02 o 0 3 1 495.14 477.86 6.36 o 1 3 1 0.30 2.88 1.92 o 2 3 1 375.59 356.33 9.62 o 3 3 1 2397.78 2360.98 23.33 o 4 3 1 2424.19 2370.48 23.75 o 5 3 1 2877.67 2841.99 27.66 o 6 3 1 1862.33 1797.25 21.63 o 7 3 1 203.36 210.36 6.77 o 8 3 1 229.81 232.10 7.40 o 9 3 1 591.29 590.58 11.30 o 10 3 1 1519.10 1480.85 19.21 o 11 3 1 1421.45 1391.43 24.71 o 12 3 1 543.01 535.18 15.46 o 13 3 1 240.49 235.43 12.10 o 14 3 1 54.82 69.07 9.17 o 15 3 1 34.74 11.80 9.04 o -12 4 1 275.73 260.85 11.38 o -11 4 1 434.55 440.27 12.04 o -10 4 1 156.53 140.91 7.98 o -9 4 1 1.41 -0.90 4.92 o -8 4 1 286.56 273.84 9.02 o -7 4 1 225.51 211.41 8.26 o -6 4 1 732.87 723.82 12.82 o -5 4 1 906.18 888.66 13.93 o -4 4 1 517.11 502.07 12.26 o -3 4 1 40.84 44.35 4.67 o -2 4 1 0.67 3.00 5.07 o -1 4 1 336.27 337.38 11.15 o 0 4 1 989.51 968.38 18.42 o 1 4 1 1195.53 1200.17 20.86 o 2 4 1 359.58 343.34 11.16 o 3 4 1 555.15 545.55 11.90 o 4 4 1 135.86 132.89 7.27 o 5 4 1 65.69 66.81 5.52 o 6 4 1 1192.86 1141.26 26.11 o 7 4 1 456.91 452.14 10.57 o 8 4 1 407.92 417.20 10.66 o 9 4 1 345.43 352.95 19.19 o 10 4 1 111.90 119.94 10.51 o 11 4 1 6.73 2.25 6.13 o 12 4 1 26.03 23.78 8.05 o -7 5 1 7.27 9.41 7.50 o -6 5 1 21.72 19.56 7.81 o -5 5 1 0.58 5.98 7.85 o -4 5 1 23.36 20.55 7.67 o -3 5 1 31.27 27.46 7.35 o -2 5 1 30.00 36.50 7.87 o -1 5 1 87.63 83.60 9.15 o 0 5 1 78.48 98.41 9.38 o 1 5 1 3.86 2.64 8.20 o 2 5 1 12.64 14.16 7.36 o 3 5 1 35.22 32.36 7.84 o 4 5 1 187.44 177.79 11.52 o 5 5 1 50.61 54.45 8.65 o 6 5 1 1.11 5.27 7.43 o -18 0 2 948.15 928.90 42.67 o -17 0 2 415.09 404.94 28.19 o -16 0 2 728.04 733.39 23.76 o -15 0 2 174.05 170.97 10.83 o -14 0 2 226.29 226.11 9.31 o -13 0 2 412.38 415.98 9.75 o -12 0 2 508.21 533.56 10.26 o -11 0 2 7655.55 7633.19 76.74 o -10 0 2 6036.37 6072.48 61.93 o -9 0 2 468.66 500.29 13.47 o -8 0 2 5.65 10.74 2.67 o -7 0 2 922.93 924.43 12.92 o -6 0 2 4691.14 5047.63 55.91 o -5 0 2 13872.90 13700.39 241.75 o -4 0 2 4434.15 4632.84 44.87 o -3 0 2 5447.01 5702.71 78.69 o -2 0 2 9.08 0.18 1.29 o -1 0 2 2311.85 2376.26 60.40 o 0 0 2 1044.23 1017.32 15.26 o 1 0 2 13814.50 12902.23 384.00 o 2 0 2 12779.31 12872.95 375.59 o 3 0 2 14699.51 14309.85 226.53 o 4 0 2 9604.10 10309.91 108.67 o 5 0 2 16.16 39.65 5.11 o 6 0 2 3904.24 4170.42 41.81 o 7 0 2 1679.86 1647.06 19.34 o 8 0 2 2509.22 2439.82 27.30 o 9 0 2 6867.47 6901.18 68.49 o 10 0 2 2067.44 2041.65 24.73 o 11 0 2 807.42 793.18 16.51 o 12 0 2 122.42 120.86 8.46 o 13 0 2 411.33 408.10 13.07 o 14 0 2 1285.19 1357.21 25.40 o 15 0 2 1070.99 1102.81 23.22 o 16 0 2 1018.18 1040.43 30.08 o 17 0 2 469.73 454.11 25.57 o -18 1 2 6.09 16.10 8.69 o -17 1 2 149.35 147.18 10.34 o -16 1 2 334.72 311.53 12.31 o -15 1 2 962.23 966.83 19.14 o -14 1 2 869.48 879.11 15.47 o -13 1 2 1250.89 1213.41 16.42 o -12 1 2 188.85 178.02 7.51 o -11 1 2 121.99 111.23 4.92 o -10 1 2 408.06 425.78 6.71 o -9 1 2 4048.70 4051.68 30.33 o -8 1 2 4991.94 4980.51 35.79 o -7 1 2 2059.60 2087.28 16.66 o -6 1 2 3315.23 3424.59 24.81 o -5 1 2 12.96 23.83 2.97 o -4 1 2 1378.32 1444.39 11.26 o -3 1 2 2746.64 2702.59 19.07 o -2 1 2 41.14 61.28 1.70 o -1 1 2 24111.97 24171.36 159.19 o 0 1 2 3334.79 3437.25 23.50 o 1 1 2 4050.44 4140.80 28.07 o 2 1 2 38.90 40.02 1.66 o 3 1 2 90.75 104.73 2.22 o 4 1 2 9471.51 9742.43 64.46 o 5 1 2 4095.33 4113.03 28.96 o 6 1 2 3607.60 3567.45 25.88 o 7 1 2 2067.60 2045.66 16.53 o 8 1 2 314.62 305.13 7.47 o 9 1 2 87.17 95.61 3.71 o 10 1 2 926.18 899.45 10.87 o 11 1 2 1502.51 1503.86 21.00 o 12 1 2 1601.25 1605.24 25.16 o 13 1 2 1485.65 1439.89 23.85 o 14 1 2 203.16 205.14 10.43 o 15 1 2 3.91 11.14 6.36 o 16 1 2 68.69 72.59 8.91 o 17 1 2 277.16 263.02 13.11 o -17 2 2 201.25 226.66 16.06 o -16 2 2 37.05 32.65 7.76 o -15 2 2 1.40 10.31 6.65 o -14 2 2 0.94 -1.05 4.47 o -13 2 2 227.01 217.05 11.07 o -12 2 2 426.32 399.94 9.63 o -11 2 2 300.27 309.67 8.36 o -10 2 2 90.69 90.00 5.43 o -9 2 2 396.07 378.26 10.99 o -8 2 2 152.25 147.68 6.84 o -7 2 2 662.71 619.64 10.01 o -6 2 2 611.40 580.78 8.80 o -5 2 2 710.59 669.09 9.21 o -4 2 2 96.61 102.39 3.99 o -3 2 2 2357.30 2393.44 19.59 o -2 2 2 99.77 119.87 2.74 o -1 2 2 51.81 51.88 3.03 o 0 2 2 278.91 294.93 4.70 o 1 2 2 1109.99 1122.39 10.02 o 2 2 2 1748.54 1774.23 14.14 o 3 2 2 788.39 783.95 7.66 o 4 2 2 6.38 13.85 1.54 o 5 2 2 312.99 315.32 5.25 o 6 2 2 14.71 16.19 2.23 o 7 2 2 368.87 376.88 12.16 o 8 2 2 701.89 697.71 10.56 o 9 2 2 496.05 481.19 11.02 o 10 2 2 183.25 187.70 8.65 o 11 2 2 187.88 175.46 9.52 o 12 2 2 2.32 1.79 5.42 o 13 2 2 27.44 21.18 6.45 o 14 2 2 341.52 344.57 14.84 o 15 2 2 228.23 232.80 12.21 o 16 2 2 41.91 29.42 8.38 o -15 3 2 2.77 3.54 7.70 o -14 3 2 19.22 22.06 6.56 o -13 3 2 4.79 1.58 4.74 o -12 3 2 9.57 8.21 4.87 o -11 3 2 137.27 136.55 9.56 o -10 3 2 0.51 5.19 4.10 o -9 3 2 168.65 175.17 7.00 o -8 3 2 158.96 155.54 7.06 o -7 3 2 7.33 6.88 3.42 o -6 3 2 209.01 208.32 6.48 o -5 3 2 27.35 26.35 3.63 o -4 3 2 523.19 517.19 10.23 o -3 3 2 225.58 223.50 6.21 o -2 3 2 50.87 64.89 3.62 o -1 3 2 151.63 147.35 4.40 o 0 3 2 448.57 433.98 6.48 o 1 3 2 85.40 93.58 3.56 o 2 3 2 114.70 120.18 4.98 o 3 3 2 12.79 13.25 2.98 o 4 3 2 42.15 44.26 3.84 o 5 3 2 112.18 110.57 6.23 o 6 3 2 132.14 131.64 5.75 o 7 3 2 1.14 11.08 3.66 o 8 3 2 0.13 0.21 3.51 o 9 3 2 24.47 30.82 4.60 o 10 3 2 24.62 29.88 5.46 o 11 3 2 11.42 6.66 5.46 o 12 3 2 1.11 -4.61 6.27 o 13 3 2 12.46 13.98 7.49 o 14 3 2 14.47 32.59 8.66 o -12 4 2 85.75 86.33 8.72 o -11 4 2 505.01 492.77 13.53 o -10 4 2 424.10 418.28 11.07 o -9 4 2 162.37 159.85 8.37 o -8 4 2 33.07 30.58 5.25 o -7 4 2 141.29 136.13 7.36 o -6 4 2 994.23 968.98 15.06 o -5 4 2 156.04 157.52 6.46 o -4 4 2 412.58 406.02 9.48 o -3 4 2 265.67 251.22 7.54 o -2 4 2 126.63 122.57 8.07 o -1 4 2 3.69 5.01 5.10 o 0 4 2 75.16 77.24 6.91 o 1 4 2 578.52 555.47 24.92 o 2 4 2 1085.92 1054.16 19.34 o 3 4 2 407.69 400.87 10.84 o 4 4 2 524.61 523.57 10.70 o 5 4 2 33.85 49.71 5.25 o 6 4 2 37.86 41.23 5.27 o 7 4 2 235.44 245.24 8.54 o 8 4 2 361.31 344.50 9.98 o 9 4 2 460.99 467.54 11.59 o 10 4 2 81.57 75.28 7.60 o 11 4 2 54.42 58.72 11.49 o -6 5 2 201.59 200.52 12.10 o -5 5 2 13.76 9.31 8.68 o -4 5 2 25.12 31.88 7.78 o -3 5 2 201.52 222.11 15.05 o -2 5 2 555.56 588.74 19.72 o -1 5 2 605.78 627.14 33.60 o 0 5 2 466.07 461.35 15.30 o 1 5 2 183.89 196.11 14.05 o 2 5 2 58.30 57.62 8.28 o 3 5 2 234.51 240.12 12.30 o 4 5 2 765.61 769.49 21.97 o 5 5 2 354.44 360.60 17.90 o 6 5 2 266.38 278.02 13.31 o -17 1 3 49.13 75.07 9.76 o -16 1 3 61.88 72.35 8.05 o -15 1 3 61.70 52.70 5.60 o -14 1 3 259.98 257.64 11.52 o -13 1 3 1975.40 1972.37 29.79 o -12 1 3 1111.95 1116.83 15.27 o -11 1 3 229.25 236.60 7.71 o -10 1 3 15.96 17.15 2.57 o -9 1 3 7.86 18.91 2.93 o -8 1 3 993.32 1027.43 11.55 o -7 1 3 2034.39 2038.51 17.62 o -6 1 3 307.34 300.73 4.38 o -5 1 3 2293.59 2487.59 19.63 o -4 1 3 766.66 819.63 7.85 o -3 1 3 119.33 120.07 2.39 o -2 1 3 2410.91 2345.94 20.56 o -1 1 3 1283.50 1313.98 11.37 o 0 1 3 4950.44 5111.06 34.49 o 1 1 3 3250.62 3253.53 22.73 o 2 1 3 1730.92 1793.30 13.53 o 3 1 3 895.34 970.84 9.31 o 4 1 3 582.58 634.43 6.54 o 5 1 3 731.93 664.25 9.14 o 6 1 3 795.15 771.87 9.01 o 7 1 3 2293.01 2320.06 18.47 o 8 1 3 511.09 522.93 10.46 o 9 1 3 205.93 196.63 5.57 o 10 1 3 91.68 79.59 4.67 o 11 1 3 343.68 373.71 8.30 o 12 1 3 278.03 314.00 9.30 o 13 1 3 346.88 327.95 21.17 o 14 1 3 716.20 706.39 21.31 o 15 1 3 162.37 160.04 10.60 o 16 1 3 0.18 -1.92 6.83 o 17 1 3 42.75 33.62 8.32 o -17 2 3 708.90 727.47 26.11 o -16 2 3 493.84 461.52 16.76 o -15 2 3 942.45 907.11 16.38 o -14 2 3 263.67 254.33 8.96 o -13 2 3 73.29 83.07 6.14 o -12 2 3 948.13 938.43 14.67 o -11 2 3 1736.29 1706.61 20.42 o -10 2 3 2579.12 2528.67 26.21 o -9 2 3 846.06 838.82 12.57 o -8 2 3 1013.43 995.19 13.57 o -7 2 3 7.99 13.16 2.88 o -6 2 3 418.76 431.57 7.69 o -5 2 3 915.62 903.97 11.25 o -4 2 3 1882.75 1770.68 16.67 o -3 2 3 11574.48 11859.45 78.12 o -2 2 3 4417.93 4508.04 31.69 o -1 2 3 92.02 83.09 3.08 o 0 2 3 18.56 23.36 1.79 o 1 2 3 1519.36 1493.04 12.45 o 2 2 3 5785.64 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