#------------------------------------------------------------------------------ #$Date: 2019-06-12 07:25:17 +0300 (Wed, 12 Jun 2019) $ #$Revision: 215867 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/16/2021662.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_2021662 _cell_angle_alpha 90.000 _cell_angle_beta 103.896 _cell_angle_gamma 90.000 _cell_length_a 28.6467 _cell_length_b 5.6358 _cell_length_c 15.1374 _exptl_crystal_F_000 1056.00 _reflns_d_resolution_high 0.7993 _cod_data_source_file lg3239Compound_1sup2.hkl _cod_data_source_block Compound_1 _shelx_title ' 07sa24 = HAm4p = ac116un1n in P2(1)/c, Mo, -173, 12/11/2007' _shelx_refln_list_code 4 _shelx_f_calc_maximum 225.47 _shelx_f_squared_multiplier 1.000 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 1 0 0 3.55 0.00 0.37 o 2 0 0 7729.05 7726.29 82.62 o 3 0 0 54.06 15.75 3.46 o 4 0 0 18779.83 18559.88 142.79 o 5 0 0 12.00 15.91 5.21 o 6 0 0 32408.22 32853.18 250.15 o 7 0 0 0.02 4.15 7.02 o 8 0 0 3423.91 3385.33 34.31 o 9 0 0 13.29 6.44 8.72 o 10 0 0 4681.42 5090.87 52.93 o 11 0 0 4.95 24.15 9.68 o 12 0 0 26696.79 28040.49 229.45 o 13 0 0 20.03 34.95 10.11 o 14 0 0 9509.54 9972.82 87.62 o 15 0 0 59.37 64.32 11.38 o 16 0 0 2577.13 2882.91 40.33 o 17 0 0 38.90 54.96 13.83 o 18 0 0 9424.26 9677.77 98.05 o 19 0 0 0.20 28.30 14.74 o 20 0 0 15032.58 15436.40 147.04 o 21 0 0 6.27 64.37 16.12 o 22 0 0 365.87 396.07 21.87 o 23 0 0 0.38 17.98 17.45 o 24 0 0 5.24 20.11 17.93 o 25 0 0 0.83 14.68 17.72 o 26 0 0 0.97 26.87 17.88 o 27 0 0 13.00 28.36 19.84 o 28 0 0 1109.87 995.21 41.07 o 29 0 0 23.65 41.92 26.60 o 30 0 0 539.59 481.09 69.75 o 31 0 0 4.86 57.56 55.97 o 32 0 0 15.15 38.89 51.50 o 33 0 0 4.79 57.88 58.31 o 34 0 0 50.02 64.69 61.77 o 1 1 0 3714.86 3717.78 24.05 o 2 1 0 7.93 6.92 3.30 o 3 1 0 1256.66 1285.68 12.24 o 4 1 0 17.02 6.70 3.67 o 5 1 0 12993.90 12941.38 71.87 o 6 1 0 2.53 8.83 5.59 o 7 1 0 250.55 276.05 7.55 o 8 1 0 1.75 11.28 6.22 o 9 1 0 576.38 579.61 10.21 o 10 1 0 59.97 30.27 6.76 o 11 1 0 464.25 430.55 10.00 o 12 1 0 2.91 11.33 6.92 o 13 1 0 5560.08 5965.74 45.54 o 14 1 0 4.36 11.38 8.14 o 15 1 0 4.37 9.90 8.62 o 16 1 0 7.02 20.00 9.68 o 17 1 0 0.54 22.02 10.00 o 18 1 0 5.28 14.10 10.59 o 19 1 0 455.17 473.85 16.81 o 20 1 0 2.06 9.84 12.24 o 21 1 0 228.39 243.66 15.80 o 22 1 0 10.62 11.12 12.87 o 23 1 0 170.64 182.74 15.53 o 24 1 0 4.69 11.76 14.26 o 25 1 0 717.73 745.23 24.63 o 26 1 0 0.17 15.69 16.39 o 27 1 0 1095.56 1057.24 33.84 o 28 1 0 7.73 41.02 22.93 o 29 1 0 6.30 26.55 24.95 o 30 1 0 0.29 17.29 28.83 o 31 1 0 57.05 43.57 36.55 o 32 1 0 4.68 6.54 33.46 o 33 1 0 18.37 16.65 37.98 o 34 1 0 0.24 46.98 40.59 o 0 2 0 9160.07 9736.24 84.85 o 1 2 0 1.65 10.32 8.09 o 2 2 0 1655.94 1793.58 18.99 o 3 2 0 191.35 196.68 9.10 o 4 2 0 1788.29 1798.59 19.10 o 5 2 0 214.89 238.87 10.27 o 6 2 0 10310.79 10168.97 67.56 o 7 2 0 121.99 145.66 8.83 o 8 2 0 5505.06 5514.50 40.33 o 9 2 0 52.81 43.57 7.50 o 10 2 0 1808.83 1877.69 20.91 o 11 2 0 25.68 31.71 8.46 o 12 2 0 1886.52 1846.84 21.97 o 13 2 0 30.42 20.85 9.58 o 14 2 0 3449.33 3408.15 35.32 o 15 2 0 6.00 9.95 10.69 o 16 2 0 46.85 37.61 12.82 o 17 2 0 16.31 14.36 12.45 o 18 2 0 1485.60 1494.65 26.76 o 19 2 0 125.47 129.49 15.37 o 20 2 0 13135.09 12828.06 108.47 o 21 2 0 4.77 26.55 15.27 o 22 2 0 78.51 89.11 16.60 o 23 2 0 227.54 250.04 21.17 o 24 2 0 5765.45 5665.21 76.93 o 25 2 0 60.86 56.23 22.24 o 26 2 0 2925.37 2987.34 64.64 o 27 2 0 20.77 33.89 24.47 o 28 2 0 93.11 137.73 33.30 o 29 2 0 2.25 16.76 29.42 o 30 2 0 511.65 500.77 42.08 o 31 2 0 0.05 26.76 37.29 o 32 2 0 2579.76 2649.15 95.87 o 33 2 0 31.75 32.35 41.23 o 1 3 0 17.86 21.92 10.05 o 2 3 0 0.31 10.91 9.90 o 3 3 0 303.67 317.39 13.03 o 4 3 0 450.07 492.90 14.42 o 5 3 0 560.55 657.02 15.59 o 6 3 0 567.19 612.12 16.23 o 7 3 0 39.10 41.71 9.95 o 8 3 0 12.98 26.60 10.91 o 9 3 0 10.13 17.50 11.01 o 10 3 0 48.90 38.57 9.04 o 11 3 0 15.65 28.20 10.80 o 12 3 0 16.40 30.70 11.81 o 13 3 0 613.82 667.93 19.31 o 14 3 0 0.01 8.83 9.47 o 15 3 0 166.86 191.73 15.59 o 16 3 0 293.61 307.18 17.77 o 17 3 0 807.23 803.37 23.30 o 18 3 0 40.23 35.22 16.01 o 19 3 0 761.34 843.96 25.86 o 20 3 0 189.38 187.48 20.91 o 21 3 0 10.58 13.41 20.32 o 22 3 0 134.57 101.88 23.57 o 23 3 0 36.04 51.82 22.08 o 24 3 0 136.59 109.33 29.15 o 25 3 0 131.22 177.48 35.59 o 26 3 0 63.54 34.10 32.66 o 27 3 0 385.22 337.18 40.75 o 28 3 0 1.25 33.99 34.21 o 29 3 0 205.26 151.25 49.16 o 30 3 0 78.79 100.87 41.71 o 31 3 0 87.96 79.80 43.20 o 0 4 0 3848.94 3908.87 55.70 o 1 4 0 0.36 14.47 12.87 o 2 4 0 3903.75 3903.87 39.53 o 3 4 0 49.10 41.82 13.62 o 4 4 0 3.84 18.62 13.25 o 5 4 0 10.47 13.78 13.35 o 6 4 0 2369.33 2390.44 32.51 o 7 4 0 14.39 18.35 11.07 o 8 4 0 2350.62 2394.74 32.51 o 9 4 0 0.19 24.53 14.58 o 10 4 0 355.47 384.48 18.41 o 11 4 0 7.38 8.25 15.59 o 12 4 0 2631.89 2700.80 40.70 o 13 4 0 0.22 13.14 16.49 o 14 4 0 1991.58 1993.03 37.35 o 15 4 0 21.30 30.64 18.51 o 16 4 0 27.16 35.17 18.73 o 17 4 0 1.36 30.32 19.63 o 18 4 0 2961.33 2920.68 55.27 o 19 4 0 0.63 3.35 22.34 o 20 4 0 6988.59 6742.25 108.16 o 21 4 0 16.67 32.66 28.09 o 22 4 0 1527.13 1598.23 53.52 o 23 4 0 9.58 5.16 31.97 o 24 4 0 2034.46 2101.24 67.24 o 25 4 0 0.30 9.95 35.17 o 26 4 0 3606.03 3642.87 97.36 o 27 4 0 10.24 4.73 45.96 o 28 4 0 7.45 25.43 67.94 o 1 5 0 1113.90 1118.37 30.16 o 2 5 0 0.20 11.81 18.25 o 3 5 0 1095.86 1169.60 32.29 o 4 5 0 147.88 120.29 21.07 o 5 5 0 1327.81 1267.92 32.56 o 6 5 0 53.32 27.29 19.63 o 7 5 0 157.77 176.73 23.30 o 8 5 0 0.02 30.91 21.71 o 9 5 0 343.14 346.60 28.20 o 10 5 0 96.49 53.73 26.28 o 11 5 0 443.36 522.85 36.50 o 12 5 0 4.46 21.81 29.42 o 13 5 0 231.31 244.24 37.19 o 14 5 0 30.22 15.27 31.81 o 15 5 0 70.89 113.53 34.63 o 16 5 0 111.06 122.04 33.20 o 17 5 0 1374.24 1297.33 53.94 o 18 5 0 7.98 37.03 30.86 o 19 5 0 17.82 41.12 31.44 o 20 5 0 0.84 1.12 37.29 o 21 5 0 0.10 22.08 40.27 o 22 5 0 7.02 21.39 41.55 o 23 5 0 126.62 123.00 46.55 o 24 5 0 45.84 0.00 44.00 o 0 6 0 9912.68 9826.09 175.45 o 1 6 0 3.82 41.66 30.48 o 2 6 0 335.85 375.38 36.55 o 3 6 0 12.27 13.03 30.54 o 4 6 0 2481.30 2411.02 62.56 o 5 6 0 3.72 31.44 30.75 o 6 6 0 4229.67 4148.59 84.38 o 7 6 0 0.65 14.15 30.54 o 8 6 0 795.29 810.29 45.33 o 9 6 0 12.32 52.51 35.01 o 10 6 0 178.43 129.70 40.22 o 11 6 0 2.17 41.87 43.20 o 12 6 0 3038.26 2738.95 92.30 o 13 6 0 6.80 8.46 41.60 o 14 6 0 1188.83 1179.07 75.38 o 15 6 0 0.17 50.75 47.83 o 16 6 0 5.55 40.38 48.73 o 17 6 0 0.05 0.00 48.15 o 18 6 0 740.61 861.47 73.47 o 1 7 0 8.41 68.63 52.93 o 2 7 0 10.87 51.44 52.51 o 3 7 0 49.58 65.44 54.10 o 4 7 0 4.36 0.00 62.30 o -34 1 1 301.03 280.95 48.73 o -33 1 1 9.23 79.43 39.21 o -32 1 1 1749.01 1887.48 93.10 o -31 1 1 94.87 161.41 34.37 o -30 1 1 267.23 297.60 34.79 o -29 1 1 14.10 27.34 19.26 o -28 1 1 135.07 179.02 21.23 o -27 1 1 277.06 249.14 19.79 o -26 1 1 2765.46 2658.56 39.69 o -25 1 1 17.27 46.76 14.90 o -24 1 1 880.68 806.51 23.73 o -23 1 1 58.75 65.54 14.63 o -22 1 1 38.47 54.96 14.20 o -21 1 1 335.62 396.55 17.29 o -20 1 1 1516.33 1456.72 26.17 o -19 1 1 536.17 549.08 16.44 o -18 1 1 538.56 441.67 15.16 o -17 1 1 615.28 573.55 15.59 o -16 1 1 1398.42 1527.37 20.80 o -15 1 1 1749.54 1843.86 21.71 o -14 1 1 3188.62 2829.39 26.23 o -13 1 1 1440.77 1528.49 18.67 o -12 1 1 3620.15 3248.71 27.50 o -11 1 1 70.57 72.56 7.50 o -10 1 1 0.74 14.10 6.44 o -9 1 1 132.24 186.15 7.34 o -8 1 1 9272.41 9168.59 50.27 o -7 1 1 10.78 26.92 5.96 o -6 1 1 6690.43 6630.90 41.39 o -5 1 1 1079.90 997.87 10.59 o -4 1 1 247.27 232.38 5.96 o -3 1 1 228.45 261.32 5.91 o -2 1 1 310.40 320.64 5.96 o -1 1 1 97.08 118.05 5.21 o 0 1 1 3848.81 3452.57 22.08 o 1 1 1 0.62 7.13 4.26 o 2 1 1 3608.88 3421.24 21.17 o 3 1 1 1257.96 1221.37 11.44 o 4 1 1 2485.44 2442.57 17.72 o 5 1 1 122.99 132.63 6.70 o 6 1 1 9089.15 8809.81 51.34 o 7 1 1 1.05 43.89 6.06 o 8 1 1 4568.88 4419.75 30.86 o 9 1 1 63.21 68.95 6.97 o 10 1 1 1803.13 1601.53 17.66 o 11 1 1 492.24 569.61 11.70 o 12 1 1 3133.99 2728.73 25.91 o 13 1 1 1174.10 1194.34 17.98 o 14 1 1 4057.01 3927.70 36.81 o 15 1 1 1706.61 1706.07 24.84 o 16 1 1 186.61 261.90 13.25 o 17 1 1 0.45 14.10 11.23 o 18 1 1 1359.31 1219.34 23.14 o 19 1 1 964.82 976.91 21.60 o 20 1 1 595.64 627.60 20.22 o 21 1 1 0.12 4.68 13.09 o 22 1 1 258.07 262.54 17.08 o 23 1 1 25.66 27.98 14.84 o 24 1 1 2516.10 2394.37 38.09 o 25 1 1 24.33 87.51 16.65 o 26 1 1 2047.79 2088.21 44.05 o 27 1 1 267.40 256.90 24.05 o 28 1 1 135.31 113.10 23.35 o 29 1 1 54.26 36.12 28.83 o 30 1 1 988.27 974.04 51.50 o 31 1 1 63.25 86.66 39.10 o 32 1 1 1273.50 1297.65 70.38 o 33 1 1 21.47 7.34 39.74 o -33 2 1 17.34 32.82 41.76 o -32 2 1 221.69 287.17 47.61 o -31 2 1 52.41 87.09 38.20 o -30 2 1 6.51 33.78 36.71 o -29 2 1 25.97 37.19 26.12 o -28 2 1 124.99 108.16 25.86 o -27 2 1 2.26 27.82 21.65 o -26 2 1 5.21 21.12 19.79 o -25 2 1 191.81 172.69 20.80 o -24 2 1 1629.45 1631.01 35.54 o -23 2 1 41.04 62.51 16.17 o -22 2 1 1781.86 1746.66 33.62 o -21 2 1 291.24 284.14 18.51 o -20 2 1 1364.98 1339.42 27.29 o -19 2 1 2908.31 2945.84 39.21 o -18 2 1 3.23 20.32 12.98 o -17 2 1 995.45 923.92 22.24 o -16 2 1 30.68 44.69 11.44 o -15 2 1 79.57 90.44 12.02 o -14 2 1 146.59 136.62 11.12 o -13 2 1 1256.09 1349.90 20.54 o -12 2 1 27.69 31.97 9.42 o -11 2 1 165.91 180.67 10.00 o -10 2 1 978.10 1037.13 16.39 o -9 2 1 1603.86 1755.44 20.00 o -8 2 1 44.48 42.67 7.98 o -7 2 1 2161.64 2266.21 22.56 o -6 2 1 148.77 130.45 8.72 o -5 2 1 3082.07 3061.98 26.55 o -4 2 1 2231.24 2195.40 21.33 o -3 2 1 977.87 987.76 16.39 o -2 2 1 1092.26 1068.63 15.80 o -1 2 1 105.96 95.92 8.51 o 0 2 1 62.29 46.07 8.19 o 1 2 1 143.01 141.83 9.15 o 2 2 1 2044.16 2016.17 20.43 o 3 2 1 4985.80 4996.44 33.46 o 4 2 1 981.45 964.09 14.26 o 5 2 1 67.66 78.68 7.82 o 6 2 1 17.00 34.53 7.50 o 7 2 1 9.69 8.25 5.96 o 8 2 1 59.65 54.48 7.55 o 9 2 1 992.80 1106.88 16.49 o 10 2 1 290.61 344.90 10.91 o 11 2 1 524.10 540.72 13.94 o 12 2 1 1.38 10.37 6.12 o 13 2 1 637.05 692.93 16.39 o 14 2 1 407.26 394.48 14.42 o 15 2 1 384.80 351.07 15.69 o 16 2 1 11.88 32.88 12.34 o 17 2 1 86.78 104.80 14.63 o 18 2 1 229.45 259.94 16.70 o 19 2 1 1136.87 1208.01 26.28 o 20 2 1 351.09 349.58 18.99 o 21 2 1 2566.60 2405.07 39.05 o 22 2 1 2405.59 2277.49 40.91 o 23 2 1 734.39 698.94 27.40 o 24 2 1 176.04 210.88 23.62 o 25 2 1 41.86 33.41 23.83 o 26 2 1 25.14 29.26 26.33 o 27 2 1 72.18 42.29 31.65 o 28 2 1 0.75 3.72 28.67 o 29 2 1 0.23 17.77 30.75 o 30 2 1 10.03 3.78 28.99 o 31 2 1 393.70 544.87 55.01 o 32 2 1 439.93 436.72 54.85 o -31 3 1 195.47 246.53 48.47 o -30 3 1 898.03 922.49 63.36 o -29 3 1 182.98 197.74 37.13 o -28 3 1 3.24 9.47 30.16 o -27 3 1 347.39 344.04 42.24 o -26 3 1 1605.62 1594.94 55.59 o -25 3 1 1366.64 1274.46 48.73 o -24 3 1 9.47 18.94 21.39 o -23 3 1 174.50 193.22 24.79 o -22 3 1 15.29 -6.06 20.16 o -21 3 1 496.55 555.67 27.08 o -20 3 1 731.63 714.80 25.06 o -19 3 1 1492.66 1497.53 29.63 o -18 3 1 7793.19 7545.35 70.38 o -17 3 1 0.09 51.34 14.84 o -16 3 1 237.53 261.90 16.65 o -15 3 1 18.33 23.51 13.19 o -14 3 1 607.04 604.94 18.99 o -13 3 1 487.57 567.11 17.82 o -12 3 1 4139.09 3904.19 38.89 o -11 3 1 2059.05 2121.35 30.80 o -10 3 1 0.32 14.04 7.50 o -9 3 1 6.32 10.59 10.37 o -8 3 1 292.11 474.60 15.32 o -7 3 1 6316.25 6786.19 55.06 o -6 3 1 8093.60 8034.64 60.06 o -5 3 1 858.89 901.42 17.29 o -4 3 1 343.53 360.27 13.30 o -3 3 1 382.99 420.12 13.41 o -2 3 1 1444.54 1346.17 20.85 o -1 3 1 109.81 130.55 10.96 o 0 3 1 2114.40 1866.84 23.35 o 1 3 1 223.07 240.78 12.02 o 2 3 1 861.11 861.57 16.49 o 3 3 1 74.75 76.82 10.48 o 4 3 1 6539.90 6559.56 49.85 o 5 3 1 4336.94 4451.72 40.11 o 6 3 1 1573.09 1381.34 21.07 o 7 3 1 2156.12 2271.27 25.91 o 8 3 1 233.88 333.67 14.04 o 9 3 1 1233.09 1194.13 21.55 o 10 3 1 871.49 771.88 18.25 o 11 3 1 1279.45 1299.41 22.45 o 12 3 1 3306.48 3194.71 33.52 o 13 3 1 1.00 22.29 11.17 o 14 3 1 198.45 174.39 15.69 o 15 3 1 4.31 22.82 13.14 o 16 3 1 3314.07 3365.70 42.51 o 17 3 1 91.05 106.13 15.06 o 18 3 1 3750.11 3754.64 54.21 o 19 3 1 1203.08 1237.96 35.32 o 20 3 1 1788.38 1685.06 40.54 o 21 3 1 6.00 12.61 20.54 o 22 3 1 98.78 67.51 26.87 o 23 3 1 142.48 139.81 34.69 o 24 3 1 2226.08 2034.47 68.10 o 25 3 1 1750.72 1695.32 64.21 o 26 3 1 106.36 81.77 41.39 o 27 3 1 4.01 20.59 37.77 o 28 3 1 103.70 162.31 44.69 o 29 3 1 261.74 403.04 57.51 o 30 3 1 1700.11 1735.22 91.98 o -29 4 1 23.60 0.00 47.45 o -28 4 1 118.45 164.81 51.98 o -27 4 1 39.68 21.49 39.74 o -26 4 1 61.32 85.60 40.70 o -25 4 1 244.44 236.26 39.63 o -24 4 1 25.04 26.33 30.22 o -23 4 1 135.42 148.48 29.37 o -22 4 1 24.50 37.13 22.08 o -21 4 1 205.94 202.85 27.40 o -20 4 1 150.58 140.24 23.51 o -19 4 1 182.81 234.29 24.21 o -18 4 1 4.63 25.43 20.43 o -17 4 1 405.06 392.72 25.80 o -16 4 1 89.59 92.30 18.78 o -15 4 1 23.68 22.34 16.70 o -14 4 1 363.55 402.99 21.55 o -13 4 1 353.22 359.69 21.33 o -12 4 1 38.60 34.69 18.35 o -11 4 1 281.41 286.69 21.12 o -10 4 1 30.61 30.86 15.11 o -9 4 1 366.28 344.20 17.98 o -8 4 1 6.09 21.33 13.46 o -7 4 1 184.96 184.98 15.69 o -6 4 1 9.57 18.67 12.98 o -5 4 1 557.74 559.98 18.51 o -4 4 1 652.06 658.78 18.89 o -3 4 1 563.63 528.06 17.45 o -2 4 1 14.41 26.97 12.56 o -1 4 1 288.47 280.84 15.64 o 0 4 1 0.73 15.75 12.77 o 1 4 1 86.84 63.41 13.78 o 2 4 1 56.26 51.98 13.67 o 3 4 1 806.48 794.33 21.28 o 4 4 1 7.69 32.82 13.67 o 5 4 1 304.84 322.13 17.08 o 6 4 1 99.09 125.13 15.16 o 7 4 1 5.57 24.15 14.47 o 8 4 1 198.24 223.28 15.69 o 9 4 1 533.61 507.42 19.90 o 10 4 1 191.97 206.10 18.30 o 11 4 1 127.02 145.02 18.09 o 12 4 1 210.92 233.76 19.52 o 13 4 1 110.93 74.27 17.77 o 14 4 1 293.95 279.35 22.29 o 15 4 1 109.63 115.60 20.96 o 16 4 1 0.01 8.62 19.79 o 17 4 1 606.81 592.91 29.47 o 18 4 1 111.58 100.44 30.64 o 19 4 1 0.03 41.02 29.53 o 20 4 1 128.71 134.49 33.99 o 21 4 1 166.19 144.92 30.80 o 22 4 1 682.85 648.45 45.17 o 23 4 1 103.10 151.46 35.38 o 24 4 1 0.41 33.57 32.61 o 25 4 1 133.53 123.48 56.98 o 26 4 1 386.36 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