#------------------------------------------------------------------------------ #$Date: 2019-11-23 07:38:08 +0200 (Sat, 23 Nov 2019) $ #$Revision: 232449 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/85/2108555.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_2108555 _cell_angle_alpha 90.000 _cell_angle_beta 100.141 _cell_angle_gamma 90.000 _cell_length_a 9.1494 _cell_length_b 8.6991 _cell_length_c 9.6413 _exptl_crystal_F_000 752.00 _reflns_d_resolution_high 0.7110 _cod_data_source_file je5022IIIsup4.hkl _cod_data_source_block III _shelx_title ' shelxt_a.res in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 296.17 _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 27544.39 27400.02 249.98 o 3 0 0 18188.75 16943.69 185.93 o 4 0 0 1486.26 1918.40 58.11 o 5 0 0 40663.90 39948.00 439.52 o 6 0 0 3345.18 3578.87 95.31 o 7 0 0 33601.18 33086.70 409.27 o 8 0 0 22828.87 22931.33 440.45 o 9 0 0 4949.90 4693.86 239.17 o 10 0 0 11527.39 11963.30 607.75 o 11 0 0 10.43 187.86 72.50 o 12 0 0 121.12 304.63 98.28 o 1 1 0 752.46 930.97 16.86 o 2 1 0 1884.09 1886.69 35.08 o 3 1 0 16078.10 16955.71 250.94 o 4 1 0 5232.81 5715.04 86.10 o 5 1 0 514.78 484.96 19.93 o 6 1 0 551.98 573.33 24.13 o 7 1 0 2107.94 2146.67 63.88 o 8 1 0 2.62 18.57 19.30 o 9 1 0 213.89 178.42 36.62 o 10 1 0 86.52 107.07 42.93 o 11 1 0 730.41 822.32 134.53 o 12 1 0 115.00 101.92 47.18 o 0 2 0 163.27 193.58 18.38 o 1 2 0 8717.89 9132.78 127.02 o 2 2 0 657.41 731.42 23.44 o 3 2 0 46.09 74.54 9.71 o 4 2 0 444.09 500.41 21.88 o 5 2 0 1479.11 1442.85 38.14 o 6 2 0 658.43 707.27 31.13 o 7 2 0 3584.87 3499.56 73.04 o 8 2 0 377.50 425.44 34.59 o 9 2 0 105.60 126.29 29.08 o 10 2 0 202.11 214.15 46.83 o 11 2 0 677.74 826.17 83.14 o 12 2 0 8.21 4.70 35.41 o 1 3 0 25153.58 25316.18 221.67 o 2 3 0 8.78 17.74 8.90 o 3 3 0 9102.75 9573.30 114.65 o 4 3 0 22342.61 22232.12 196.37 o 5 3 0 1543.22 1611.58 45.70 o 6 3 0 8582.91 8637.31 117.19 o 7 3 0 1675.16 1737.35 69.70 o 8 3 0 891.30 871.36 52.09 o 9 3 0 1150.30 1325.24 90.58 o 10 3 0 958.32 972.70 105.38 o 11 3 0 2127.00 2161.48 128.98 o 12 3 0 1742.13 1792.34 125.55 o 0 4 0 31828.68 31456.51 435.52 o 1 4 0 8063.35 8003.01 93.61 o 2 4 0 30154.89 30179.04 234.72 o 3 4 0 19303.15 18781.11 204.21 o 4 4 0 6314.13 6239.92 112.07 o 5 4 0 12275.81 11940.56 145.21 o 6 4 0 1748.33 1739.37 53.68 o 7 4 0 13737.14 14183.74 250.80 o 8 4 0 4172.97 4118.49 149.68 o 9 4 0 2985.42 3021.20 137.13 o 10 4 0 5376.37 5252.02 193.26 o 11 4 0 45.21 145.47 40.74 o 1 5 0 1497.83 1558.71 50.88 o 2 5 0 1119.01 1217.85 43.55 o 3 5 0 5295.38 5170.07 82.46 o 4 5 0 125.12 156.08 16.41 o 5 5 0 1894.97 1947.67 82.93 o 6 5 0 178.67 195.41 25.77 o 7 5 0 526.07 500.43 41.77 o 8 5 0 3544.34 3560.51 123.77 o 9 5 0 400.90 400.57 55.42 o 10 5 0 203.78 243.43 51.94 o 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45.05 40.83 26.96 o 3 9 0 68.18 89.00 35.51 o 4 9 0 2309.23 2285.12 120.30 o 5 9 0 47.00 102.50 36.67 o 6 9 0 894.71 936.35 140.28 o 7 9 0 1.27 -3.85 45.18 o 8 9 0 283.98 305.43 64.94 o 0 10 0 432.85 392.51 72.09 o 1 10 0 73.58 75.16 30.98 o 2 10 0 633.04 858.06 83.58 o 3 10 0 1048.83 1003.85 85.95 o 4 10 0 728.93 700.80 71.81 o 5 10 0 558.80 534.81 66.08 o 6 10 0 191.65 67.71 40.83 o 7 10 0 46.53 67.55 58.15 o 1 11 0 8154.40 8587.16 248.89 o 2 11 0 2064.10 1990.75 110.37 o 3 11 0 29.09 97.70 43.43 o 4 11 0 3512.32 3761.64 172.82 o 5 11 0 1246.63 1246.45 102.39 o 0 12 0 442.23 381.29 77.79 o 1 12 0 7.25 28.64 46.01 o 2 12 0 441.03 337.84 60.01 o -12 1 1 471.82 500.54 69.74 o -11 1 1 1341.56 1402.81 108.35 o -10 1 1 3226.16 3267.22 145.89 o -9 1 1 179.47 157.12 44.99 o -8 1 1 1622.68 1701.26 71.53 o -7 1 1 10.40 24.94 13.46 o -6 1 1 1476.18 1395.00 39.46 o -5 1 1 4708.27 4604.35 71.82 o -4 1 1 146.58 330.10 15.93 o -3 1 1 34452.77 33617.06 252.49 o -2 1 1 3687.21 3628.80 67.03 o -1 1 1 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1069.22 1111.73 48.00 o 8 2 1 9915.84 10068.72 174.77 o 9 2 1 11785.98 12118.44 338.79 o 10 2 1 746.86 705.42 68.40 o 11 2 1 6611.35 6483.40 253.30 o 12 2 1 187.96 176.42 54.46 o -12 3 1 130.43 244.64 52.97 o -11 3 1 637.49 670.62 75.35 o -10 3 1 27.24 3.09 32.22 o -9 3 1 264.30 242.24 44.47 o -8 3 1 1128.98 1060.37 55.11 o -7 3 1 1225.05 1214.58 44.73 o -6 3 1 3652.24 3684.68 65.58 o -5 3 1 142.61 159.97 15.09 o -4 3 1 2920.30 2811.82 55.34 o -3 3 1 5339.12 5762.85 87.08 o -2 3 1 140.15 222.62 13.20 o -1 3 1 2683.29 2651.85 46.02 o 0 3 1 1203.72 1286.72 27.12 o 1 3 1 3662.18 3542.72 49.72 o 2 3 1 32.77 62.63 10.18 o 3 3 1 5705.10 6210.36 88.03 o 4 3 1 315.25 339.94 21.24 o 5 3 1 645.13 732.73 38.10 o 6 3 1 1540.30 1620.26 50.65 o 7 3 1 1869.17 1903.60 65.78 o 8 3 1 297.18 428.03 39.44 o 9 3 1 3.74 27.67 30.98 o 10 3 1 177.14 73.58 37.86 o 11 3 1 0.84 107.83 43.66 o 12 3 1 107.96 139.36 40.84 o -12 4 1 144.90 153.89 41.77 o -11 4 1 436.43 365.81 56.69 o -10 4 1 517.26 524.43 64.42 o -9 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10 1 139.01 198.97 47.18 o 5 10 1 323.50 364.96 66.55 o 6 10 1 2104.99 1852.97 206.26 o 7 10 1 414.62 463.28 77.49 o -5 11 1 341.66 248.61 56.50 o -4 11 1 1337.44 1388.01 105.66 o -3 11 1 882.82 722.00 77.68 o -2 11 1 8.03 83.96 45.98 o -1 11 1 1.33 65.36 44.63 o 0 11 1 799.04 845.60 90.59 o 1 11 1 195.98 208.85 45.68 o 2 11 1 2955.90 3100.22 137.71 o 3 11 1 29.69 82.53 39.45 o 4 11 1 18.05 61.94 37.91 o 5 11 1 788.10 689.24 79.41 o -2 12 1 1382.89 1245.73 105.74 o -1 12 1 2421.52 2466.41 145.91 o 0 12 1 543.51 571.49 75.47 o 1 12 1 71.22 175.14 61.22 o 2 12 1 1138.47 1287.35 107.90 o -12 0 2 7930.22 7542.70 473.10 o -11 0 2 67.73 143.29 54.95 o -10 0 2 1528.95 1784.49 161.04 o -9 0 2 689.08 674.70 101.08 o -8 0 2 70.96 127.68 33.91 o -7 0 2 10504.79 10546.44 256.29 o -6 0 2 19926.66 20465.44 362.66 o -5 0 2 13385.92 12959.35 178.76 o -4 0 2 3989.23 4125.99 66.89 o -3 0 2 12778.82 12418.91 144.15 o -2 0 2 52655.39 55181.50 987.41 o -1 0 2 24599.80 25418.00 383.87 o 0 0 2 2531.96 2502.65 53.18 o 1 0 2 29.93 35.15 10.10 o 2 0 2 45174.43 44093.59 443.36 o 3 0 2 15643.73 14723.34 296.22 o 4 0 2 16245.50 16853.04 300.37 o 5 0 2 13306.00 13273.11 279.90 o 6 0 2 2105.85 2121.77 112.99 o 7 0 2 17250.09 17005.00 371.02 o 8 0 2 14.47 62.54 37.80 o 9 0 2 5359.06 5362.25 241.95 o 10 0 2 3551.33 3721.71 222.33 o 11 0 2 1013.24 959.33 107.78 o 12 0 2 9921.45 10257.81 540.61 o -12 1 2 2001.53 2177.72 119.95 o -11 1 2 142.97 178.47 43.46 o -10 1 2 650.59 643.85 66.44 o -9 1 2 7068.77 6941.95 198.72 o -8 1 2 789.70 936.39 51.78 o -7 1 2 7379.77 7415.11 114.00 o -6 1 2 460.84 491.76 21.17 o -5 1 2 2454.32 2400.35 57.91 o -4 1 2 8650.62 8096.15 106.65 o -3 1 2 8479.74 8351.83 133.13 o -2 1 2 19412.43 19195.90 176.02 o -1 1 2 165.67 184.91 9.69 o 0 1 2 8779.48 9279.24 143.57 o 1 1 2 14094.41 14415.20 210.58 o 2 1 2 12638.66 12540.65 109.03 o 3 1 2 5654.57 5850.61 82.40 o 4 1 2 246.62 310.99 25.24 o 5 1 2 7144.52 7061.50 127.29 o 6 1 2 3284.05 3397.83 93.00 o 7 1 2 2915.32 2989.69 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