#------------------------------------------------------------------------------ #$Date: 2017-07-25 13:32:54 +0300 (Tue, 25 Jul 2017) $ #$Revision: 199278 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/54/66/1546684.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_1546684 _cell_angle_alpha 90.000 _cell_angle_beta 100.393 _cell_angle_gamma 90.000 _cell_length_a 18.2838 _cell_length_b 7.7956 _cell_length_c 11.8081 _exptl_crystal_F_000 696.00 _reflns_d_resolution_high 0.7993 _cod_data_source_file sj4116Isup3.hkl _cod_data_source_block I _shelx_title ' JTM646_0ma_a.res in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 134.02 _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 2 0 0 7952.79 9483.78 561.96 o 3 0 0 1190.04 1121.70 39.48 o 4 0 0 7982.67 8587.73 219.46 o 5 0 0 4389.76 4431.03 113.96 o 6 0 0 532.53 533.97 13.99 o 7 0 0 245.92 183.01 10.68 o 8 0 0 5.34 10.57 0.97 o 9 0 0 7112.61 7799.01 198.83 o 10 0 0 1065.10 1177.03 30.62 o 12 0 0 980.01 974.37 25.46 o 13 0 0 724.07 780.43 20.66 o 14 0 0 355.03 386.58 10.74 o 15 0 0 1477.69 1524.71 39.57 o 16 0 0 1151.80 1184.15 30.93 o 17 0 0 83.00 71.15 8.39 o 18 0 0 1417.91 1400.97 77.01 o 19 0 0 2.05 0.84 1.08 o 20 0 0 8.08 6.59 1.56 o 21 0 0 25.41 23.48 1.80 o 1 1 0 7951.08 8687.76 342.62 o 2 1 0 103.09 92.88 2.13 o 3 1 0 2203.93 2151.46 71.59 o 4 1 0 512.38 490.46 10.42 o 5 1 0 226.54 214.27 4.74 o 6 1 0 25.13 17.93 0.85 o 7 1 0 775.87 749.60 15.94 o 8 1 0 3563.75 3470.69 55.95 o 9 1 0 51.94 48.53 1.68 o 10 1 0 558.90 574.81 12.54 o 11 1 0 415.19 446.21 9.86 o 12 1 0 329.52 318.76 6.31 o 13 1 0 2.10 2.04 0.65 o 14 1 0 647.61 709.95 13.37 o 15 1 0 77.69 73.69 1.98 o 16 1 0 51.64 60.65 1.76 o 17 1 0 440.68 388.18 6.85 o 18 1 0 14.08 17.32 1.46 o 19 1 0 1.38 1.49 0.75 o 20 1 0 0.72 2.74 0.66 o 21 1 0 5.73 7.56 0.93 o 22 1 0 0.05 1.56 0.84 o 0 2 0 9350.06 9728.39 248.51 o 1 2 0 6703.39 6710.32 121.48 o 2 2 0 2303.13 2043.79 37.96 o 3 2 0 17962.14 18380.70 382.39 o 4 2 0 4774.35 4596.16 96.45 o 5 2 0 2503.10 2307.90 58.84 o 6 2 0 588.32 574.45 10.68 o 7 2 0 1223.64 1136.25 22.95 o 8 2 0 180.92 186.18 6.18 o 9 2 0 2074.51 2169.86 39.44 o 10 2 0 205.09 228.82 5.35 o 11 2 0 9.07 8.54 1.13 o 12 2 0 14.78 20.63 1.17 o 13 2 0 62.58 56.56 1.66 o 14 2 0 219.12 226.27 4.27 o 15 2 0 872.93 867.57 14.46 o 16 2 0 0.00 0.67 0.69 o 17 2 0 229.76 254.62 5.71 o 18 2 0 16.32 26.50 2.28 o 19 2 0 237.36 241.31 5.58 o 20 2 0 42.50 43.04 3.36 o 21 2 0 0.02 -0.72 0.72 o 22 2 0 3.94 0.84 0.84 o 1 3 0 78.77 75.31 2.73 o 2 3 0 2577.43 2298.10 41.47 o 3 3 0 2087.76 2009.25 70.92 o 4 3 0 34.40 41.95 1.43 o 5 3 0 1447.00 1407.58 29.67 o 6 3 0 78.01 86.17 2.49 o 7 3 0 172.14 188.37 4.65 o 8 3 0 0.01 -0.19 0.77 o 9 3 0 1.18 1.03 0.78 o 10 3 0 972.00 941.86 17.40 o 11 3 0 94.93 103.96 2.63 o 12 3 0 138.05 140.57 3.25 o 13 3 0 0.44 0.51 0.71 o 14 3 0 0.78 0.10 0.74 o 15 3 0 52.44 54.80 1.68 o 16 3 0 64.42 63.97 1.82 o 17 3 0 274.73 307.92 6.53 o 18 3 0 308.78 316.15 10.84 o 19 3 0 9.25 10.92 0.98 o 20 3 0 30.24 28.08 1.46 o 21 3 0 51.18 56.47 2.64 o 0 4 0 13.42 10.31 1.27 o 1 4 0 456.06 443.17 19.64 o 2 4 0 256.40 252.18 8.16 o 3 4 0 984.97 970.90 17.83 o 4 4 0 439.82 450.23 8.57 o 5 4 0 1982.93 1921.16 34.90 o 6 4 0 240.37 197.06 6.43 o 7 4 0 166.56 152.47 3.35 o 8 4 0 227.28 212.47 4.39 o 9 4 0 67.13 84.33 2.82 o 10 4 0 291.95 261.28 5.30 o 11 4 0 125.61 113.95 3.19 o 12 4 0 390.04 389.78 8.75 o 13 4 0 856.05 865.97 22.76 o 14 4 0 358.99 399.11 8.98 o 15 4 0 221.15 228.29 5.54 o 16 4 0 7.50 6.53 1.12 o 17 4 0 0.01 -0.38 0.53 o 18 4 0 4.83 7.84 0.77 o 19 4 0 6.53 8.22 0.84 o 20 4 0 26.45 31.02 1.41 o 1 5 0 5.77 2.50 0.81 o 2 5 0 3.55 10.80 1.20 o 3 5 0 608.95 575.06 10.75 o 4 5 0 456.02 427.03 8.14 o 5 5 0 142.28 139.09 3.08 o 6 5 0 770.81 777.33 14.43 o 7 5 0 431.96 437.41 8.36 o 8 5 0 0.81 -0.43 0.83 o 9 5 0 1142.18 1224.18 22.49 o 10 5 0 491.84 507.38 9.68 o 11 5 0 179.19 181.68 3.93 o 12 5 0 916.96 952.06 15.78 o 13 5 0 33.33 39.98 1.35 o 14 5 0 1.56 6.44 1.35 o 15 5 0 109.23 109.56 2.56 o 16 5 0 133.34 126.32 2.79 o 17 5 0 1.59 1.90 0.67 o 18 5 0 0.31 0.42 0.43 o 19 5 0 255.06 260.22 8.57 o 0 6 0 110.47 122.47 3.50 o 1 6 0 786.23 818.33 17.55 o 2 6 0 16.49 19.12 1.24 o 3 6 0 8.79 7.94 1.16 o 4 6 0 14.68 16.22 1.83 o 5 6 0 213.26 233.08 4.31 o 6 6 0 330.16 337.34 5.96 o 7 6 0 19.16 16.96 1.11 o 8 6 0 58.79 56.94 1.60 o 9 6 0 15.18 16.31 1.06 o 10 6 0 900.36 970.67 16.07 o 11 6 0 2.64 3.05 0.59 o 12 6 0 40.67 43.63 1.36 o 13 6 0 43.61 42.03 1.27 o 14 6 0 33.69 37.39 1.19 o 15 6 0 82.87 77.72 1.90 o 16 6 0 0.85 1.61 0.42 o 17 6 0 6.36 7.10 0.75 o 1 7 0 28.15 28.88 1.68 o 2 7 0 26.05 23.59 1.76 o 3 7 0 85.03 84.37 2.63 o 4 7 0 503.91 542.69 14.62 o 5 7 0 7.66 6.17 1.48 o 6 7 0 575.67 627.36 13.60 o 7 7 0 0.49 1.13 0.62 o 8 7 0 34.28 36.55 1.34 o 9 7 0 46.70 45.87 1.41 o 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51.53 66.82 2.08 o -10 1 1 26.75 39.86 1.61 o -9 1 1 124.10 125.23 2.80 o -8 1 1 60.41 59.16 1.60 o -7 1 1 2711.52 2654.92 67.66 o -6 1 1 211.61 227.41 5.08 o -5 1 1 144.21 124.15 6.87 o -4 1 1 1675.79 1511.11 33.82 o -3 1 1 148.81 143.89 2.72 o -2 1 1 3591.18 3408.54 101.71 o -1 1 1 1741.27 1573.10 33.78 o 0 1 1 1773.86 1688.80 43.47 o 1 1 1 2955.84 2761.97 71.78 o 2 1 1 8813.72 9334.38 383.18 o 3 1 1 21.38 16.54 0.62 o 4 1 1 671.22 625.17 20.81 o 5 1 1 0.27 1.26 0.41 o 6 1 1 14.61 14.19 0.85 o 7 1 1 481.55 473.79 7.97 o 8 1 1 528.29 497.05 9.14 o 9 1 1 93.62 94.31 2.62 o 10 1 1 255.76 273.63 11.64 o 11 1 1 2.58 6.52 0.98 o 12 1 1 8.02 12.73 1.16 o 13 1 1 9.62 16.95 1.21 o 14 1 1 38.24 40.27 1.75 o 15 1 1 33.23 35.12 1.54 o 16 1 1 109.13 113.29 2.54 o 17 1 1 320.17 327.09 5.85 o 18 1 1 236.49 247.87 5.96 o 19 1 1 0.10 -0.51 0.63 o 20 1 1 108.17 109.32 4.68 o 21 1 1 13.10 17.96 1.68 o -22 2 1 2.83 1.68 0.60 o -21 2 1 141.69 122.75 3.02 o -20 2 1 0.79 -0.52 0.52 o -19 2 1 30.73 29.72 1.46 o -18 2 1 27.41 23.47 1.42 o -17 2 1 191.95 189.16 3.67 o -16 2 1 208.73 200.43 3.88 o -15 2 1 925.22 896.43 14.93 o -14 2 1 614.05 612.11 10.38 o -13 2 1 207.06 205.27 3.89 o -12 2 1 1018.34 1050.30 17.31 o -11 2 1 8.65 8.87 0.90 o -10 2 1 19.25 18.91 1.12 o -9 2 1 0.00 2.66 0.95 o -8 2 1 720.46 704.60 19.92 o -7 2 1 260.75 239.80 4.26 o -5 2 1 2204.80 1906.66 34.45 o -4 2 1 122.43 122.08 2.87 o -3 2 1 7404.28 7472.67 156.13 o -2 2 1 402.58 368.27 6.81 o -1 2 1 145.99 137.79 2.68 o 0 2 1 2269.55 2126.40 82.63 o 2 2 1 4.22 3.00 0.43 o 3 2 1 1350.26 1243.11 25.99 o 4 2 1 1405.37 1292.51 27.28 o 5 2 1 963.39 976.50 17.87 o 6 2 1 10.64 20.21 0.78 o 7 2 1 31.68 38.26 1.09 o 8 2 1 190.62 217.69 4.51 o 9 2 1 146.89 174.55 3.88 o 10 2 1 1087.14 1107.36 20.31 o 11 2 1 108.30 120.17 3.62 o 12 2 1 37.55 37.98 1.46 o 13 2 1 96.48 86.03 2.16 o 14 2 1 660.39 652.06 11.05 o 15 2 1 58.00 56.00 3.30 o 16 2 1 515.33 527.62 10.08 o 17 2 1 0.08 0.25 0.67 o 18 2 1 55.04 55.48 2.09 o 19 2 1 210.54 209.21 4.95 o 20 2 1 5.57 5.63 1.32 o 21 2 1 29.20 28.87 1.80 o -21 3 1 0.13 -0.60 0.60 o -20 3 1 43.35 39.77 1.48 o -19 3 1 13.47 13.53 0.92 o -18 3 1 9.41 8.68 0.89 o -17 3 1 98.63 103.28 2.53 o -16 3 1 6.30 2.32 0.66 o -15 3 1 31.82 38.63 1.60 o -14 3 1 50.16 43.54 1.64 o -13 3 1 24.71 20.74 1.53 o -12 3 1 9.61 10.47 1.27 o -11 3 1 421.04 404.00 7.83 o -10 3 1 629.31 591.88 11.13 o -9 3 1 94.34 106.12 2.68 o -8 3 1 1367.36 1383.93 77.06 o -7 3 1 65.17 63.36 3.24 o -6 3 1 2.85 1.22 0.63 o -5 3 1 981.33 923.88 19.65 o -4 3 1 264.18 282.59 9.51 o -3 3 1 850.59 793.45 14.58 o -2 3 1 386.41 309.02 5.97 o -1 3 1 436.73 474.60 8.86 o 0 3 1 862.18 757.73 13.91 o 1 3 1 80.81 68.36 1.62 o 2 3 1 2866.81 2554.66 46.06 o 3 3 1 163.66 149.64 3.59 o 4 3 1 226.98 203.44 4.08 o 5 3 1 44.18 47.45 1.92 o 6 3 1 452.02 498.57 10.93 o 7 3 1 220.48 274.87 5.53 o 8 3 1 85.67 98.68 2.37 o 9 3 1 385.95 362.86 10.71 o 10 3 1 14.77 15.91 1.16 o 11 3 1 18.01 23.75 1.28 o 12 3 1 1.03 2.95 0.79 o 13 3 1 704.92 730.64 15.83 o 14 3 1 1.43 0.26 0.77 o 15 3 1 394.21 396.81 8.96 o 16 3 1 51.64 54.09 1.80 o 17 3 1 184.72 177.76 4.46 o 18 3 1 95.72 90.77 4.20 o 19 3 1 10.42 11.47 1.25 o 20 3 1 88.41 102.65 2.65 o 21 3 1 116.56 111.80 4.45 o -20 4 1 24.78 25.22 1.29 o -19 4 1 135.64 134.30 3.12 o -18 4 1 74.98 65.72 1.74 o -17 4 1 3.13 5.01 0.71 o -16 4 1 198.72 192.82 5.81 o -15 4 1 25.76 22.18 1.12 o -14 4 1 105.89 100.81 2.28 o -13 4 1 409.21 420.92 7.33 o -12 4 1 260.15 254.89 4.29 o -11 4 1 235.83 224.77 4.19 o -10 4 1 98.30 99.49 2.53 o -9 4 1 180.62 171.84 3.69 o -8 4 1 1590.34 1612.91 29.34 o -7 4 1 3.41 4.81 1.19 o -6 4 1 758.70 749.22 28.49 o -5 4 1 533.25 509.20 11.22 o -4 4 1 289.33 274.34 6.33 o -3 4 1 0.16 1.73 0.61 o -2 4 1 695.35 652.84 31.73 o -1 4 1 289.10 251.48 5.02 o 0 4 1 311.39 294.35 5.77 o 1 4 1 173.26 169.49 4.09 o 2 4 1 33.43 33.51 1.28 o 3 4 1 42.49 51.76 1.56 o 4 4 1 2708.70 2718.61 49.13 o 5 4 1 915.84 899.74 16.69 o 6 4 1 123.35 134.33 2.69 o 7 4 1 390.36 401.08 6.88 o 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1 105.66 99.32 2.17 o 7 5 1 722.95 729.26 12.16 o 8 5 1 6.74 9.99 1.00 o 9 5 1 0.49 1.53 0.56 o 10 5 1 9.66 14.01 1.14 o 11 5 1 110.99 115.94 2.74 o 12 5 1 185.09 184.40 3.96 o 13 5 1 82.81 93.47 2.12 o 14 5 1 81.19 83.33 2.60 o 15 5 1 0.53 0.56 0.46 o 16 5 1 35.17 32.64 1.19 o 17 5 1 14.99 21.99 1.04 o 18 5 1 0.12 -0.39 0.46 o -17 6 1 258.73 264.10 5.80 o -16 6 1 6.53 7.64 0.90 o -15 6 1 6.94 6.18 0.78 o -14 6 1 1.53 1.16 0.50 o -13 6 1 318.35 307.62 5.42 o -12 6 1 238.49 258.65 4.83 o -11 6 1 806.12 855.26 14.20 o -10 6 1 1094.32 1159.07 19.08 o -9 6 1 246.34 257.00 4.70 o -8 6 1 258.93 289.71 5.22 o -7 6 1 70.34 77.60 1.95 o -6 6 1 309.34 344.14 6.06 o -5 6 1 6.76 9.84 0.93 o -4 6 1 9.21 9.95 1.02 o -3 6 1 42.92 47.80 2.00 o -2 6 1 239.46 247.88 6.93 o -1 6 1 48.60 51.93 1.67 o 0 6 1 0.12 1.25 0.64 o 1 6 1 7.17 7.08 0.93 o 2 6 1 28.58 27.86 1.32 o 3 6 1 5.23 8.76 1.63 o 4 6 1 29.79 34.37 3.16 o 5 6 1 211.12 223.81 4.60 o 6 6 1 265.23 281.40 5.66 o 7 6 1 25.49 30.56 1.40 o 8 6 1 2.79 1.51 0.59 o 9 6 1 361.07 365.00 7.14 o 10 6 1 154.69 161.33 3.18 o 11 6 1 59.94 61.49 1.64 o 12 6 1 97.57 89.69 2.00 o 13 6 1 17.25 13.62 0.99 o 14 6 1 67.18 62.16 1.69 o 15 6 1 53.36 52.14 1.49 o 16 6 1 10.44 10.27 1.12 o 17 6 1 14.55 15.37 2.57 o -15 7 1 66.89 66.85 2.25 o -14 7 1 5.53 5.30 1.07 o -13 7 1 16.23 17.25 0.93 o -12 7 1 0.02 0.15 0.45 o -11 7 1 372.60 358.50 6.18 o -10 7 1 0.01 -0.07 0.47 o -9 7 1 263.70 279.25 8.19 o -8 7 1 32.20 32.64 1.30 o -7 7 1 69.51 75.03 1.90 o -6 7 1 62.19 60.12 1.89 o -5 7 1 0.84 0.34 0.71 o -4 7 1 118.86 126.81 3.46 o -3 7 1 106.52 107.51 2.71 o -2 7 1 0.57 0.48 0.74 o -1 7 1 52.58 53.79 1.92 o 0 7 1 10.99 8.67 1.12 o 1 7 1 0.45 0.51 0.80 o 2 7 1 43.77 43.95 1.71 o 3 7 1 78.57 79.18 2.21 o 4 7 1 7.28 9.75 1.37 o 5 7 1 73.54 71.90 2.37 o 6 7 1 24.19 26.66 1.52 o 7 7 1 334.99 361.73 7.08 o 8 7 1 22.91 23.97 1.23 o 9 7 1 142.18 145.75 3.20 o 10 7 1 0.57 0.73 0.49 o 11 7 1 162.05 147.87 3.14 o 12 7 1 20.19 17.53 1.09 o 13 7 1 17.95 21.16 0.92 o 14 7 1 24.37 27.98 1.08 o 15 7 1 7.18 8.22 0.94 o -12 8 1 100.46 91.53 2.94 o -11 8 1 3.32 5.87 0.93 o -10 8 1 31.46 27.20 1.40 o -9 8 1 438.90 434.53 11.58 o -8 8 1 40.95 37.78 1.74 o -7 8 1 27.68 30.22 2.93 o -6 8 1 2.57 2.22 0.75 o -5 8 1 8.63 7.94 1.35 o -4 8 1 6.42 5.82 1.01 o -3 8 1 32.40 39.10 2.30 o -2 8 1 31.83 30.66 3.47 o -1 8 1 0.00 -0.66 0.66 o 0 8 1 78.91 78.15 2.88 o 1 8 1 83.41 91.35 2.73 o 2 8 1 211.17 216.11 4.46 o 3 8 1 50.27 49.71 1.93 o 4 8 1 192.81 199.24 4.76 o 5 8 1 17.49 14.75 1.22 o 6 8 1 111.17 108.69 4.02 o 7 8 1 109.20 107.87 3.44 o 8 8 1 23.23 20.02 1.12 o 9 8 1 35.33 35.19 2.34 o 10 8 1 6.11 4.82 0.75 o 11 8 1 1.03 -0.15 0.47 o 12 8 1 11.66 9.94 1.44 o -8 9 1 134.90 128.30 5.17 o -7 9 1 0.00 -0.36 0.60 o -6 9 1 89.75 79.08 3.60 o -5 9 1 46.87 39.55 2.28 o -4 9 1 19.65 15.81 1.56 o -3 9 1 82.73 75.33 3.48 o -2 9 1 35.30 31.51 2.04 o -1 9 1 13.95 10.57 1.74 o 0 9 1 123.53 113.94 3.48 o 1 9 1 130.11 135.81 5.64 o 2 9 1 62.22 57.79 2.88 o 3 9 1 24.40 23.00 1.80 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