#------------------------------------------------------------------------------ #$Date: 2019-05-14 07:47:16 +0300 (Tue, 14 May 2019) $ #$Revision: 215133 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/29/2242935.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_2242935 _cell_angle_alpha 90.000 _cell_angle_beta 99.619 _cell_angle_gamma 90.000 _cell_length_a 12.0614 _cell_length_b 9.6960 _cell_length_c 26.6878 _exptl_crystal_F_000 1464.00 _reflns_d_resolution_high 0.8107 _cod_data_source_file su5496Isup2.hkl _cod_data_source_block I _shelx_title ' shelxt_a.res in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 444.74 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 0 463.79 627.49 72.21 o 4 0 0 369.71 222.69 50.90 o 6 0 0 7955.99 7688.20 75.17 o 8 0 0 1305.94 1532.75 58.19 o 10 0 0 228.80 285.48 53.11 o 12 0 0 60.62 -27.71 67.18 o 14 0 0 366.28 193.77 95.52 o 1 1 0 9290.05 10282.22 169.44 o 3 1 0 6901.79 6171.60 83.70 o 5 1 0 6002.65 5599.36 98.45 o 7 1 0 1020.61 1051.02 43.79 o 9 1 0 0.03 62.57 42.10 o 11 1 0 129.85 313.38 46.20 o 13 1 0 411.79 433.43 42.88 o 0 2 0 29291.04 28838.99 442.55 o 2 2 0 14913.64 14827.51 189.05 o 4 2 0 410.68 432.96 44.65 o 6 2 0 52.67 65.93 40.30 o 8 2 0 16.06 52.80 42.92 o 10 2 0 4.54 41.15 38.71 o 12 2 0 0.11 -11.80 42.53 o 14 2 0 29.31 41.45 49.06 o 1 3 0 6.30 0.54 42.06 o 3 3 0 4297.24 3986.35 75.94 o 5 3 0 2936.85 3257.20 54.32 o 7 3 0 0.17 6.75 34.31 o 9 3 0 375.02 443.91 49.31 o 11 3 0 154.40 164.30 42.22 o 13 3 0 10.45 51.63 45.03 o 0 4 0 28.08 80.98 41.57 o 2 4 0 4566.59 4761.72 61.29 o 4 4 0 701.02 790.01 51.45 o 6 4 0 72.02 87.65 38.14 o 8 4 0 71.55 82.16 36.20 o 10 4 0 0.11 79.60 41.10 o 12 4 0 3.96 63.62 43.72 o 1 5 0 131.34 146.44 35.55 o 3 5 0 899.69 826.07 40.47 o 5 5 0 159.20 153.93 45.95 o 7 5 0 60.54 60.36 38.91 o 9 5 0 104.37 94.28 39.47 o 11 5 0 10.51 5.82 44.46 o 13 5 0 5.44 38.21 42.58 o 0 6 0 6213.15 6186.38 69.91 o 2 6 0 2.90 45.56 36.28 o 4 6 0 1373.11 1421.30 51.07 o 6 6 0 323.95 272.92 42.26 o 8 6 0 72.67 85.73 37.16 o 10 6 0 53.79 61.33 45.09 o 12 6 0 51.53 58.91 47.48 o 1 7 0 843.37 870.90 51.58 o 3 7 0 59.23 31.93 37.85 o 5 7 0 375.92 431.81 41.57 o 7 7 0 6.95 24.34 34.00 o 9 7 0 35.05 14.08 36.25 o 11 7 0 8.75 84.84 38.86 o 0 8 0 265.84 247.94 63.40 o 2 8 0 1230.97 1297.66 78.82 o 4 8 0 58.57 53.00 35.49 o 6 8 0 77.59 107.58 43.04 o 8 8 0 12.78 8.08 35.18 o 10 8 0 49.04 94.60 38.65 o 1 9 0 92.87 141.81 46.61 o 3 9 0 279.13 275.41 48.98 o 5 9 0 111.52 144.12 40.80 o 7 9 0 146.79 159.68 36.08 o 9 9 0 42.14 63.62 40.41 o 0 10 0 858.81 581.95 72.01 o 2 10 0 3.99 60.26 47.99 o 4 10 0 9.42 4.59 43.69 o 6 10 0 0.08 56.40 44.06 o 8 10 0 17.63 66.79 41.28 o 1 11 0 28.09 -2.60 55.56 o 3 11 0 151.88 195.65 58.53 o 5 11 0 9.44 17.81 47.34 o -13 1 1 9.50 41.11 42.59 o -11 1 1 108.22 93.61 36.58 o -9 1 1 41.02 82.24 31.15 o -7 1 1 4519.89 4369.78 57.69 o -5 1 1 1707.95 1655.15 37.47 o -3 1 1 2809.26 2490.68 53.88 o -1 1 1 2166.17 2186.44 105.60 o 1 1 1 6148.21 6554.35 161.15 o 3 1 1 27222.71 25776.74 501.64 o 5 1 1 4999.22 4709.37 66.47 o 7 1 1 66.61 85.42 40.05 o 9 1 1 364.91 422.02 39.87 o 11 1 1 118.66 102.58 39.79 o 13 1 1 72.35 35.39 55.13 o -14 2 1 13.42 -62.72 62.72 o -12 2 1 0.05 28.70 39.89 o -10 2 1 174.05 132.43 44.31 o -8 2 1 667.10 693.68 39.60 o -6 2 1 244.75 267.46 38.83 o -4 2 1 6045.10 6072.10 196.57 o -2 2 1 2249.53 2176.81 75.48 o 0 2 1 7782.35 7660.16 77.03 o 2 2 1 12899.54 13837.23 142.26 o 4 2 1 3269.43 3150.51 85.51 o 6 2 1 3856.74 3652.28 100.95 o 8 2 1 539.65 576.16 39.51 o 10 2 1 196.92 223.99 38.35 o 12 2 1 21.72 61.85 47.10 o 14 2 1 2.94 91.02 70.33 o -13 3 1 94.17 54.92 46.87 o -11 3 1 26.18 76.16 42.27 o -9 3 1 0.41 26.40 35.75 o -7 3 1 1899.58 1797.16 92.90 o -5 3 1 93.86 142.49 41.37 o -3 3 1 482.04 526.99 54.11 o -1 3 1 2024.88 1985.00 50.81 o 1 3 1 377.94 423.53 47.61 o 3 3 1 3561.77 3575.57 88.28 o 5 3 1 17527.68 17594.64 851.19 o 7 3 1 344.03 410.57 37.63 o 9 3 1 36.11 75.11 40.03 o 11 3 1 61.76 107.05 46.05 o 13 3 1 26.31 93.35 45.76 o -12 4 1 20.23 23.42 45.29 o -10 4 1 573.02 674.23 40.07 o -8 4 1 431.59 415.21 38.64 o -6 4 1 15.52 65.95 39.38 o -4 4 1 2176.34 2209.06 66.25 o -2 4 1 36.13 48.97 35.55 o 0 4 1 1277.45 1291.76 37.73 o 2 4 1 49.33 133.09 38.53 o 4 4 1 451.82 438.80 54.31 o 6 4 1 751.86 712.02 40.42 o 8 4 1 224.00 238.49 39.15 o 10 4 1 0.26 42.85 41.10 o 12 4 1 10.12 55.40 44.15 o -13 5 1 0.74 39.42 45.03 o -11 5 1 5.68 30.83 61.71 o -9 5 1 10.81 64.66 46.66 o -7 5 1 17.36 33.68 38.59 o -5 5 1 37.83 34.27 48.15 o -3 5 1 604.59 617.78 39.29 o -1 5 1 184.66 193.50 39.13 o 1 5 1 3623.26 3432.72 78.12 o 3 5 1 1232.81 1524.54 79.12 o 5 5 1 1133.96 1169.50 43.51 o 7 5 1 324.79 304.27 39.91 o 9 5 1 491.86 521.67 41.94 o 11 5 1 79.68 82.76 44.14 o 13 5 1 24.31 17.56 49.49 o -12 6 1 5.18 6.53 46.20 o -10 6 1 2.21 46.91 38.34 o -8 6 1 2.17 62.89 40.53 o -6 6 1 184.62 156.65 35.89 o -4 6 1 2.38 43.59 36.65 o -2 6 1 744.17 781.33 37.91 o 0 6 1 0.27 88.41 36.18 o 2 6 1 1320.98 1491.21 83.07 o 4 6 1 8.41 66.82 40.11 o 6 6 1 153.82 168.17 41.79 o 8 6 1 18.06 83.85 43.02 o 10 6 1 214.21 206.71 44.19 o 12 6 1 46.59 21.89 44.28 o -11 7 1 11.78 85.40 46.33 o -9 7 1 64.78 122.46 42.23 o -7 7 1 19.85 5.79 32.75 o -5 7 1 239.97 184.51 35.79 o -3 7 1 0.24 46.95 36.11 o -1 7 1 250.54 273.22 39.80 o 1 7 1 318.95 381.80 37.54 o 3 7 1 0.53 18.76 37.85 o 5 7 1 3.16 63.05 40.31 o 7 7 1 2.09 26.42 30.86 o 9 7 1 0.37 -0.13 36.08 o 11 7 1 2.03 35.29 37.40 o -10 8 1 28.44 8.93 38.19 o -8 8 1 32.76 63.27 36.73 o -6 8 1 70.35 54.93 45.89 o -4 8 1 27.41 39.67 38.33 o -2 8 1 5589.75 5649.62 280.47 o 0 8 1 90.34 104.41 44.90 o 2 8 1 389.65 415.15 42.82 o 4 8 1 30.38 26.15 41.29 o 6 8 1 79.72 102.99 39.96 o 8 8 1 4.01 47.84 38.76 o 10 8 1 20.02 41.33 39.52 o -9 9 1 39.23 88.15 38.36 o -7 9 1 99.83 70.83 35.94 o -5 9 1 213.39 199.99 42.50 o -3 9 1 79.79 62.88 41.25 o -1 9 1 1336.66 1234.66 115.15 o 1 9 1 134.56 156.46 80.83 o 3 9 1 64.70 97.02 40.31 o 5 9 1 392.44 421.53 49.08 o 7 9 1 178.38 193.62 36.58 o 9 9 1 3.99 20.59 40.88 o -8 10 1 47.49 58.91 40.85 o -6 10 1 9.91 22.20 46.99 o -4 10 1 40.98 54.62 41.22 o -2 10 1 2.06 13.73 48.59 o 0 10 1 0.80 103.06 53.82 o 2 10 1 1.80 40.60 52.40 o 4 10 1 160.94 193.85 47.38 o 6 10 1 121.74 112.19 45.44 o -5 11 1 0.00 -24.11 45.07 o -3 11 1 53.74 107.64 58.15 o -1 11 1 1.20 -20.22 53.46 o 1 11 1 44.24 53.11 57.94 o 3 11 1 0.27 61.59 57.04 o 5 11 1 113.46 107.89 47.68 o -14 0 2 230.51 90.69 95.94 o -12 0 2 205.64 277.91 78.10 o -10 0 2 60.07 126.31 70.43 o -8 0 2 21.21 31.98 39.54 o -6 0 2 2140.20 1961.19 70.01 o -4 0 2 250.01 241.26 57.37 o -2 0 2 3923.54 3599.05 96.96 o 0 0 2 7130.77 6694.02 191.94 o 2 0 2 3243.97 3128.90 139.40 o 4 0 2 5605.43 5255.97 82.61 o 6 0 2 2071.48 2132.79 76.73 o 8 0 2 77.74 83.34 44.34 o 10 0 2 15.38 70.75 79.57 o 12 0 2 1234.42 1052.41 93.84 o 14 0 2 102.84 123.86 94.47 o -13 1 2 15.07 22.15 38.35 o -11 1 2 22.46 67.47 36.44 o -9 1 2 122.41 190.86 32.74 o -7 1 2 206.85 223.13 36.84 o -5 1 2 293.67 247.12 31.68 o -3 1 2 990.79 848.14 46.56 o -1 1 2 8986.23 9313.12 110.97 o 1 1 2 1756.51 1840.99 99.81 o 3 1 2 70.05 65.34 48.62 o 5 1 2 425.19 451.67 44.90 o 7 1 2 323.48 266.42 34.87 o 9 1 2 3.08 6.53 35.29 o 11 1 2 618.52 619.66 39.13 o 13 1 2 0.64 -27.08 51.63 o -14 2 2 22.64 96.99 84.91 o -12 2 2 0.35 -14.84 42.87 o -10 2 2 51.03 88.24 34.85 o -8 2 2 944.40 1035.40 41.27 o -6 2 2 5140.61 4952.12 76.96 o -4 2 2 3856.90 4105.00 56.28 o -2 2 2 77675.91 77833.95 263.79 o 0 2 2 1150.90 1270.84 59.23 o 2 2 2 29.72 81.68 81.00 o 4 2 2 887.91 688.34 64.92 o 6 2 2 733.85 824.69 42.06 o 8 2 2 642.38 741.70 44.54 o 10 2 2 244.24 230.96 37.39 o 12 2 2 35.42 34.52 40.10 o 14 2 2 39.16 -15.14 60.57 o -13 3 2 0.04 59.87 45.52 o 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41.52 o 7 5 2 151.76 111.53 39.02 o 9 5 2 158.55 132.53 40.06 o 11 5 2 44.66 63.72 43.33 o 13 5 2 3.47 23.11 52.63 o -12 6 2 11.25 38.90 44.07 o -10 6 2 9.23 27.69 42.51 o -8 6 2 339.44 361.73 44.78 o -6 6 2 2034.83 2103.11 44.31 o -4 6 2 2430.72 2509.50 100.27 o -2 6 2 2343.29 2400.50 87.21 o 0 6 2 3392.55 3581.62 140.61 o 2 6 2 1124.43 1221.51 39.14 o 4 6 2 175.47 144.79 40.33 o 6 6 2 252.13 213.52 41.20 o 8 6 2 15.24 -1.86 35.88 o 10 6 2 41.95 60.10 42.23 o 12 6 2 56.89 86.47 50.97 o -11 7 2 45.73 91.79 42.85 o -9 7 2 63.13 90.66 42.93 o -7 7 2 406.06 389.52 35.50 o -5 7 2 93.05 121.66 40.33 o -3 7 2 637.35 689.38 37.52 o -1 7 2 234.83 208.66 37.09 o 1 7 2 930.66 881.87 48.27 o 3 7 2 337.13 361.44 38.13 o 5 7 2 252.87 253.28 41.05 o 7 7 2 36.85 36.59 34.39 o 9 7 2 150.56 151.73 36.99 o 11 7 2 86.60 84.85 42.26 o -10 8 2 114.60 162.01 36.88 o -8 8 2 181.58 145.24 36.49 o -6 8 2 155.39 222.97 35.08 o -4 8 2 120.93 122.13 36.53 o -2 8 2 4861.58 4984.98 97.13 o 0 8 2 1.53 -0.32 43.57 o 2 8 2 117.29 96.42 37.88 o 4 8 2 115.72 94.82 38.61 o 6 8 2 1.83 31.66 45.92 o 8 8 2 86.41 85.77 37.41 o 10 8 2 9.26 45.88 41.09 o -9 9 2 27.28 95.67 38.25 o -7 9 2 38.00 35.11 36.39 o -5 9 2 1.81 26.86 40.83 o -3 9 2 203.22 105.36 44.75 o -1 9 2 1300.57 1210.31 61.85 o 1 9 2 73.21 98.40 45.57 o 3 9 2 1.26 24.47 43.22 o 5 9 2 14.74 53.49 41.77 o 7 9 2 43.29 87.86 46.43 o 9 9 2 34.27 61.55 39.86 o -8 10 2 16.84 0.63 38.68 o -6 10 2 92.44 81.69 39.44 o -4 10 2 15.01 25.94 41.35 o -2 10 2 4.55 51.82 45.01 o 0 10 2 46.87 56.74 52.48 o 2 10 2 68.57 47.90 52.76 o 4 10 2 9.31 19.28 43.34 o 6 10 2 28.51 40.11 47.70 o -5 11 2 1.82 40.27 51.01 o -3 11 2 26.25 15.35 58.87 o -1 11 2 8.78 38.17 56.20 o 1 11 2 29.84 54.29 51.41 o 3 11 2 26.46 29.54 65.05 o 5 11 2 8.31 73.04 54.52 o -13 1 3 9.68 14.87 41.55 o -11 1 3 41.30 79.00 34.42 o -9 1 3 12.29 26.23 31.43 o -7 1 3 794.66 877.60 32.85 o -5 1 3 5668.44 5634.18 83.81 o -3 1 3 40399.09 40472.37 418.19 o -1 1 3 2678.56 3165.24 66.94 o 1 1 3 6473.25 6822.40 116.29 o 3 1 3 1270.68 1158.54 75.76 o 5 1 3 615.37 516.40 42.58 o 7 1 3 23.82 40.29 36.39 o 9 1 3 14.29 32.81 40.52 o 11 1 3 130.65 148.42 58.28 o 13 1 3 19.55 39.25 61.74 o -14 2 3 1.17 42.01 43.52 o -12 2 3 27.98 31.14 39.74 o -10 2 3 15.01 32.97 36.59 o -8 2 3 1547.48 1436.31 44.57 o -6 2 3 1218.12 1261.13 54.37 o -4 2 3 6057.75 5506.79 107.56 o -2 2 3 2286.87 2239.60 60.63 o 0 2 3 1169.03 1419.51 58.61 o 2 2 3 932.61 817.51 58.14 o 4 2 3 22501.88 20756.55 152.67 o 6 2 3 130.81 120.36 38.27 o 8 2 3 1756.34 1850.65 78.61 o 10 2 3 31.50 54.75 40.48 o 12 2 3 56.08 58.76 41.62 o 14 2 3 7.66 35.16 75.47 o -13 3 3 0.63 21.61 42.86 o -11 3 3 40.19 112.80 39.12 o -9 3 3 113.29 75.78 35.16 o -7 3 3 1270.72 1327.96 42.07 o -5 3 3 3949.32 3841.40 52.34 o -3 3 3 789.46 696.51 42.69 o -1 3 3 41695.22 41363.84 189.57 o 1 3 3 2129.40 2052.38 46.46 o 3 3 3 10186.34 10635.97 236.07 o 5 3 3 3593.69 3672.67 75.46 o 7 3 3 2201.40 2241.42 50.99 o 9 3 3 61.00 92.47 40.35 o 11 3 3 3.46 -6.23 46.03 o 13 3 3 2.85 90.15 49.55 o -12 4 3 36.22 -0.13 60.45 o -10 4 3 140.81 115.27 39.48 o -8 4 3 56.90 64.99 37.56 o -6 4 3 444.93 344.80 40.47 o -4 4 3 342.48 337.96 36.13 o -2 4 3 297.09 255.92 44.09 o 0 4 3 4470.08 4168.20 56.80 o 2 4 3 1486.77 1527.73 47.76 o 4 4 3 563.29 550.20 42.87 o 6 4 3 121.99 133.75 52.35 o 8 4 3 0.45 54.57 39.37 o 10 4 3 39.04 25.28 42.53 o 12 4 3 3.70 57.68 41.87 o -13 5 3 103.77 70.72 46.13 o -11 5 3 22.80 9.70 40.70 o -9 5 3 2.12 67.42 37.38 o -7 5 3 497.54 452.84 38.30 o -5 5 3 279.48 235.38 34.75 o -3 5 3 2382.81 2330.48 75.16 o -1 5 3 61.74 90.22 36.03 o 1 5 3 3781.72 3898.91 45.03 o 3 5 3 12102.83 13082.61 274.44 o 5 5 3 0.19 24.06 39.17 o 7 5 3 680.51 685.44 45.21 o 9 5 3 78.38 98.68 44.10 o 11 5 3 36.69 64.55 47.50 o 13 5 3 8.56 34.11 51.44 o -12 6 3 0.08 -25.82 43.24 o -10 6 3 6.02 16.84 39.84 o -8 6 3 256.44 271.06 38.62 o -6 6 3 92.98 117.99 38.13 o -4 6 3 1509.38 1562.54 66.00 o -2 6 3 416.63 476.26 38.18 o 0 6 3 258.35 259.88 38.79 o 2 6 3 119.62 208.54 35.16 o 4 6 3 59.99 99.90 40.05 o 6 6 3 269.66 270.45 40.91 o 8 6 3 6.52 42.29 32.93 o 10 6 3 9.06 54.80 39.23 o 12 6 3 30.56 54.76 40.87 o -11 7 3 31.95 6.86 43.88 o -9 7 3 5.24 -9.56 46.54 o -7 7 3 27.13 53.44 38.88 o -5 7 3 1195.14 1304.82 50.69 o -3 7 3 242.44 218.53 40.81 o -1 7 3 1338.87 1612.97 59.52 o 1 7 3 14.53 55.66 41.41 o 3 7 3 37.14 63.05 39.83 o 5 7 3 17.25 -6.49 44.00 o 7 7 3 64.17 81.74 43.18 o 9 7 3 1.28 -1.22 36.53 o 11 7 3 37.36 69.75 41.20 o -10 8 3 35.32 36.45 37.95 o -8 8 3 1.47 13.85 37.83 o -6 8 3 237.43 262.49 33.92 o -4 8 3 141.19 165.76 42.48 o -2 8 3 1191.84 1222.21 43.95 o 0 8 3 410.03 378.95 37.48 o 2 8 3 320.97 377.05 45.56 o 4 8 3 22.17 45.96 39.07 o 6 8 3 7.21 -1.91 43.15 o 8 8 3 11.89 16.03 37.74 o 10 8 3 25.25 22.62 42.95 o -9 9 3 25.28 44.57 40.22 o -7 9 3 0.51 12.55 38.95 o -5 9 3 23.18 11.43 40.96 o -3 9 3 9.89 45.80 46.25 o -1 9 3 2937.31 2833.09 68.98 o 1 9 3 333.14 350.60 51.77 o 3 9 3 165.52 183.79 47.71 o 5 9 3 71.92 76.67 44.89 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