#------------------------------------------------------------------------------ #$Date: 2016-04-06 17:04:03 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181903 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/03/2240315.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_2240315 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 8.5947 _cell_length_b 18.2401 _cell_length_c 16.9272 _exptl_crystal_F_000 1344.00 _reflns_d_resolution_high 0.7484 _cod_data_source_file lh5741Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' TG54B2_0ma in C222(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 345.96 _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, z+1/2' '-x, y, -z+1/2' 'x, -y, -z' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, z+1/2' '-x+1/2, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' 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 18794.79 18530.08 178.83 o 4 0 0 67271.45 71054.86 720.79 o 6 0 0 29104.86 30058.33 322.55 o 8 0 0 10683.76 10676.75 132.64 o 10 0 0 4793.55 4868.11 78.29 o 3 1 0 27016.74 26596.95 189.28 o 5 1 0 7757.30 7020.63 59.40 o 7 1 0 21314.35 22089.62 170.65 o 9 1 0 14472.87 14590.42 130.95 o 11 1 0 7591.28 7666.61 108.14 o 2 2 0 87819.28 92737.56 645.75 o 4 2 0 30245.60 30431.16 213.90 o 6 2 0 18878.78 19655.30 148.98 o 8 2 0 17135.10 17258.25 147.68 o 10 2 0 5566.97 5727.62 63.93 o 1 3 0 2453.43 2319.90 20.30 o 3 3 0 32997.02 33999.11 241.50 o 5 3 0 15184.47 14858.41 113.29 o 7 3 0 11406.23 11436.25 92.50 o 9 3 0 18464.56 18727.28 161.42 o 11 3 0 7701.36 8048.04 130.63 o 0 4 0 6976.55 6813.55 81.82 o 2 4 0 54661.65 56586.64 413.01 o 4 4 0 39240.04 40619.45 289.30 o 6 4 0 10773.29 10726.99 88.38 o 8 4 0 10509.06 10528.61 91.87 o 10 4 0 9199.66 9324.75 99.14 o 1 5 0 24906.12 24733.99 179.73 o 3 5 0 55730.45 58634.04 414.72 o 5 5 0 20280.12 20152.35 158.12 o 7 5 0 11538.80 11338.15 96.70 o 9 5 0 6704.52 6616.60 65.08 o 11 5 0 7228.20 7316.44 115.19 o 0 6 0 20263.87 20334.91 203.83 o 2 6 0 9616.69 8630.85 64.64 o 4 6 0 39740.94 42387.57 312.64 o 6 6 0 8045.80 7974.84 67.24 o 8 6 0 10801.57 10969.18 101.70 o 10 6 0 4529.45 4428.87 59.53 o 1 7 0 24400.40 24419.18 178.86 o 3 7 0 4185.15 3354.51 30.66 o 5 7 0 26836.55 27647.34 218.92 o 7 7 0 12114.09 11638.86 103.97 o 9 7 0 3315.24 3301.79 42.35 o 0 8 0 26998.83 26997.01 270.91 o 2 8 0 1895.76 1471.94 17.15 o 4 8 0 17148.70 17117.65 134.16 o 6 8 0 4801.92 4720.45 44.39 o 8 8 0 11637.54 11552.65 101.64 o 10 8 0 978.32 980.49 39.05 o 1 9 0 25448.93 26338.50 190.96 o 3 9 0 8158.29 7428.23 59.37 o 5 9 0 5615.16 5544.41 46.61 o 7 9 0 7795.98 7611.18 70.90 o 9 9 0 474.40 525.60 21.44 o 0 10 0 9460.79 9368.29 104.90 o 2 10 0 10685.58 10207.15 78.94 o 4 10 0 4808.78 4844.46 43.67 o 6 10 0 1759.56 1822.16 25.02 o 8 10 0 1741.83 1624.82 31.73 o 10 10 0 155.65 154.70 26.66 o 1 11 0 2892.32 2842.92 28.31 o 3 11 0 555.30 543.72 11.98 o 5 11 0 5647.42 5407.66 49.58 o 7 11 0 30.85 56.27 10.17 o 9 11 0 240.62 261.04 21.28 o 0 12 0 2795.51 2875.36 42.24 o 2 12 0 21.06 19.03 5.53 o 4 12 0 1698.55 1606.42 22.39 o 6 12 0 368.07 344.49 12.90 o 8 12 0 1202.65 1265.61 29.44 o 1 13 0 1643.64 1700.82 21.85 o 3 13 0 2269.56 2215.44 25.36 o 5 13 0 185.40 186.12 11.10 o 7 13 0 630.20 693.25 22.94 o 9 13 0 25.12 39.08 23.84 o 0 14 0 34.48 36.98 9.46 o 2 14 0 1743.06 1796.33 22.93 o 4 14 0 1865.61 1930.91 27.83 o 6 14 0 40.69 59.87 11.58 o 8 14 0 3.94 17.42 18.66 o 1 15 0 69.27 55.64 7.77 o 3 15 0 395.77 403.18 13.48 o 5 15 0 50.90 48.77 10.74 o 7 15 0 187.00 243.85 18.34 o 9 15 0 370.20 445.72 55.36 o 0 16 0 3606.86 3591.12 55.24 o 2 16 0 2900.27 2721.68 32.65 o 4 16 0 2131.76 2017.49 29.78 o 6 16 0 600.75 613.47 23.21 o 8 16 0 277.00 243.89 26.84 o 1 17 0 1340.92 1281.00 24.47 o 3 17 0 3939.00 4018.87 43.52 o 5 17 0 669.35 705.75 25.19 o 7 17 0 1386.96 1591.91 51.03 o 0 18 0 2219.16 2176.15 46.07 o 2 18 0 8805.86 8724.77 77.68 o 4 18 0 3672.49 3698.85 50.39 o 6 18 0 3731.29 3743.19 61.95 o 1 19 0 1021.25 1070.16 24.39 o 3 19 0 1684.55 1727.69 32.83 o 5 19 0 4807.33 4942.92 65.66 o 7 19 0 2210.29 2351.85 90.29 o 0 20 0 2548.40 2692.75 58.43 o 2 20 0 2184.15 2256.79 38.20 o 4 20 0 5308.84 5306.00 73.57 o 6 20 0 6041.48 5965.01 99.12 o 1 21 0 3799.10 3880.48 54.32 o 3 21 0 4880.32 4855.68 63.90 o 5 21 0 5659.27 5941.87 99.83 o 0 22 0 4381.24 4447.61 88.72 o 2 22 0 7344.10 7531.25 92.98 o 4 22 0 5604.98 5540.83 100.12 o 1 23 0 8691.20 8830.82 107.37 o 3 23 0 6326.99 6571.63 110.08 o 0 24 0 4271.55 4438.97 117.43 o 2 24 0 5339.97 6514.30 502.02 o 2 0 1 15095.86 16255.98 124.83 o 4 0 1 468.10 472.30 7.55 o 6 0 1 543.38 558.57 10.62 o 8 0 1 506.01 513.34 14.87 o 10 0 1 138.79 116.91 14.05 o -11 1 1 83.64 85.37 22.64 o -9 1 1 26.46 35.69 9.96 o -7 1 1 953.04 946.53 15.65 o -5 1 1 556.20 617.19 9.43 o -3 1 1 4340.10 4233.09 32.22 o -1 1 1 2482.21 2273.03 101.27 o 1 1 1 2195.52 2165.14 141.44 o 3 1 1 3879.45 3787.73 32.98 o 5 1 1 710.58 774.53 11.00 o 7 1 1 1070.25 1066.42 15.46 o 9 1 1 44.88 38.57 10.71 o 11 1 1 46.19 35.78 20.28 o -10 2 1 197.84 230.47 15.29 o -8 2 1 878.22 878.38 18.45 o -6 2 1 1173.22 1120.55 15.24 o -4 2 1 295.93 228.17 8.79 o -2 2 1 23500.62 25615.68 173.50 o 2 2 1 22083.04 23967.10 178.76 o 4 2 1 499.64 449.22 9.85 o 6 2 1 965.17 901.09 12.92 o 8 2 1 1009.36 1030.89 17.92 o 10 2 1 219.00 265.95 18.17 o -11 3 1 871.93 887.94 40.22 o -9 3 1 1552.49 1515.35 27.10 o -7 3 1 5187.52 5123.47 48.00 o -5 3 1 6011.81 5825.49 45.42 o -3 3 1 4804.06 4955.75 51.66 o -1 3 1 24868.79 26356.31 211.86 o 1 3 1 27560.33 29205.75 194.66 o 3 3 1 3447.45 3648.26 43.09 o 5 3 1 5956.88 5791.05 48.76 o 7 3 1 5395.78 5364.95 46.18 o 9 3 1 1553.68 1539.15 27.00 o 11 3 1 821.13 837.38 40.33 o -10 4 1 3068.01 3069.38 48.46 o -8 4 1 4584.81 4490.52 46.62 o -6 4 1 6492.04 6432.35 51.83 o -4 4 1 3563.14 3231.20 27.08 o -2 4 1 21025.05 21397.95 163.82 o 0 4 1 1020.51 943.04 11.76 o 2 4 1 23253.36 23943.37 183.51 o 4 4 1 3158.49 2772.29 25.44 o 6 4 1 6666.56 6617.61 55.76 o 8 4 1 4912.41 4768.97 46.60 o 10 4 1 3189.41 3185.23 44.07 o -11 5 1 2557.81 2515.75 61.64 o -9 5 1 5933.99 5785.84 67.61 o -7 5 1 4669.42 4672.06 43.23 o -5 5 1 6586.78 6447.13 50.95 o -3 5 1 19365.28 19593.47 142.56 o -1 5 1 28329.04 28823.31 198.17 o 1 5 1 27045.65 27514.07 215.70 o 3 5 1 21058.48 21359.74 155.46 o 5 5 1 5977.70 5730.83 49.27 o 7 5 1 4036.91 3973.18 40.87 o 9 5 1 6275.90 6158.26 61.82 o 11 5 1 2246.92 2114.94 59.17 o -10 6 1 5384.70 5325.12 72.46 o -8 6 1 2288.10 2296.55 35.05 o -6 6 1 4618.52 4467.60 40.51 o -4 6 1 8312.61 7977.28 67.47 o -2 6 1 56371.89 58624.58 425.19 o 0 6 1 22219.10 21947.55 163.26 o 2 6 1 57651.55 59578.06 418.14 o 4 6 1 9862.85 9490.51 70.80 o 6 6 1 4318.85 4174.59 41.49 o 8 6 1 3052.26 3033.52 35.27 o 10 6 1 5422.79 5413.43 64.03 o -9 7 1 7010.51 6896.97 72.06 o -7 7 1 5237.26 5106.53 50.00 o -5 7 1 4140.67 4008.27 36.65 o -3 7 1 34882.02 36807.07 258.48 o -1 7 1 31148.68 30598.15 237.43 o 1 7 1 32473.90 32327.58 222.18 o 3 7 1 33653.89 35295.63 271.75 o 5 7 1 4146.87 4021.57 36.55 o 7 7 1 4495.34 4405.78 49.21 o 9 7 1 6653.71 6587.07 70.16 o -10 8 1 5408.23 5331.27 81.92 o -8 8 1 6118.23 6081.97 62.96 o -6 8 1 10450.55 10045.17 90.01 o -4 8 1 17886.48 17571.25 129.28 o -2 8 1 27230.03 27161.45 199.13 o 0 8 1 56084.48 57988.54 411.44 o 2 8 1 28959.21 28924.71 199.07 o 4 8 1 17044.80 16610.38 126.74 o 6 8 1 11685.18 11393.07 84.26 o 8 8 1 6030.02 5912.73 60.31 o 10 8 1 5261.81 5245.05 78.11 o -9 9 1 7771.66 7605.21 85.09 o -7 9 1 14776.64 14431.08 125.87 o -5 9 1 10780.61 10793.61 92.86 o -3 9 1 19145.95 18762.21 132.97 o -1 9 1 25838.15 25174.57 173.67 o 1 9 1 24950.07 24077.39 178.96 o 3 9 1 18108.62 17644.32 139.21 o 5 9 1 11924.28 12053.76 89.06 o 7 9 1 13476.54 13304.12 125.14 o 9 9 1 7726.19 7558.47 80.34 o -10 10 1 6543.99 6607.16 100.95 o -8 10 1 6375.46 6248.01 62.13 o -6 10 1 19989.52 19862.96 167.53 o -4 10 1 13696.88 13380.99 110.21 o -2 10 1 13040.73 12588.21 94.47 o 0 10 1 48254.42 49932.51 350.80 o 2 10 1 13099.90 12698.31 94.54 o 4 10 1 13848.95 13560.68 106.50 o 6 10 1 20763.54 20810.22 155.78 o 8 10 1 5837.89 5756.45 63.34 o 10 10 1 6217.73 6353.83 103.45 o -9 11 1 7800.93 7904.45 99.30 o -7 11 1 11581.89 11469.92 95.73 o -5 11 1 16220.77 16582.17 132.85 o -3 11 1 19399.67 19171.99 148.80 o -1 11 1 24831.62 24430.43 181.53 o 1 11 1 25223.75 25052.75 178.68 o 3 11 1 18859.39 18666.28 140.73 o 5 11 1 17561.25 18033.99 133.82 o 7 11 1 10368.88 10262.17 94.08 o 9 11 1 7780.81 7914.61 101.85 o -8 12 1 10787.90 10852.79 107.60 o -6 12 1 20482.18 21076.66 175.73 o -4 12 1 14963.08 14917.26 122.34 o -2 12 1 32817.27 34022.04 242.33 o 0 12 1 12178.37 11915.37 92.11 o 2 12 1 32641.83 33715.50 242.70 o 4 12 1 16612.65 16671.45 123.32 o 6 12 1 19050.96 19595.17 164.08 o 8 12 1 10755.76 10908.71 111.01 o -9 13 1 9062.86 9006.75 129.79 o -7 13 1 12027.40 12050.22 110.00 o -5 13 1 27887.16 27733.82 223.75 o -3 13 1 25470.17 25536.40 203.91 o -1 13 1 24061.45 24154.37 175.44 o 1 13 1 23815.65 23987.09 175.78 o 3 13 1 27743.79 27900.08 194.80 o 5 13 1 26483.06 26246.87 219.96 o 7 13 1 12000.08 12054.34 106.54 o 9 13 1 9180.67 9098.41 124.79 o -8 14 1 12093.55 12251.67 139.75 o -6 14 1 14340.63 14186.49 119.24 o -4 14 1 18780.91 18857.40 151.22 o -2 14 1 22178.95 22069.53 174.82 o 0 14 1 6399.98 6276.20 52.57 o 2 14 1 24835.81 24940.24 173.13 o 4 14 1 17802.30 17786.53 153.44 o 6 14 1 14591.80 14415.27 124.27 o 8 14 1 11993.78 12303.14 149.40 o -9 15 1 3244.09 3210.47 119.27 o -7 15 1 10620.48 10592.15 110.59 o -5 15 1 14190.03 13757.11 119.75 o -3 15 1 18991.99 18967.05 146.65 o -1 15 1 19618.99 19630.39 159.82 o 1 15 1 21952.87 22113.78 155.79 o 3 15 1 18899.83 18759.00 144.43 o 5 15 1 14033.93 13648.75 114.54 o 7 15 1 10438.99 10500.68 103.64 o 9 15 1 3501.40 3322.34 126.49 o -8 16 1 3626.47 3622.49 73.13 o -6 16 1 7966.10 8026.17 87.20 o -4 16 1 10377.76 10599.93 97.31 o -2 16 1 14717.71 14337.50 116.47 o 0 16 1 10318.51 10237.96 85.17 o 2 16 1 14720.23 14277.81 113.21 o 4 16 1 11090.33 11359.11 94.71 o 6 16 1 7657.06 7739.90 81.54 o 8 16 1 3900.92 3910.17 73.56 o -7 17 1 6168.48 6255.47 96.78 o -5 17 1 12887.56 12806.44 129.66 o -3 17 1 10726.06 10694.32 88.10 o -1 17 1 20099.84 20254.94 169.82 o 1 17 1 20282.09 20578.96 167.12 o 3 17 1 9885.74 9773.27 86.39 o 5 17 1 13341.76 13249.92 125.56 o 7 17 1 5931.80 5965.16 87.35 o -6 18 1 7677.59 7757.82 106.83 o -4 18 1 9063.50 8995.56 91.37 o -2 18 1 15912.06 15603.37 124.03 o 0 18 1 6363.73 6220.65 63.37 o 2 18 1 14985.32 14828.46 129.78 o 4 18 1 8928.12 8768.33 94.19 o 6 18 1 8144.98 8206.49 107.61 o -7 19 1 4821.97 4680.40 127.22 o -5 19 1 9851.72 9618.02 111.12 o -3 19 1 7172.51 7035.92 72.59 o -1 19 1 8973.16 8863.01 76.68 o 1 19 1 8178.08 8016.13 74.07 o 3 19 1 6944.74 6727.15 69.69 o 5 19 1 10184.43 10075.85 108.95 o 7 19 1 4988.46 5018.50 126.20 o -6 20 1 4306.99 4258.06 84.53 o -4 20 1 6090.00 5924.71 80.75 o -2 20 1 7640.46 7623.82 78.10 o 0 20 1 3556.86 3568.51 48.96 o 2 20 1 6992.72 7039.46 75.72 o 4 20 1 6072.43 5939.93 78.17 o 6 20 1 4092.76 4056.70 85.10 o -5 21 1 2930.62 2861.49 69.17 o -3 21 1 4125.54 4129.89 57.95 o -1 21 1 3335.98 3327.89 48.68 o 1 21 1 3501.83 3523.71 50.29 o 3 21 1 4128.08 4272.03 63.10 o 5 21 1 2945.17 2841.22 66.10 o -4 22 1 2211.89 2253.90 64.04 o -2 22 1 3514.37 3526.61 56.56 o 0 22 1 2827.27 2784.49 49.20 o 2 22 1 3364.22 3266.47 56.71 o 4 22 1 1914.26 1869.80 63.41 o -3 23 1 1946.79 2006.43 63.34 o -1 23 1 1075.32 1053.38 39.59 o 1 23 1 1124.57 1087.19 40.89 o 3 23 1 2066.37 1966.90 64.90 o 0 24 1 1227.31 1182.16 49.43 o 2 0 2 75139.73 78445.29 607.71 o 4 0 2 52660.05 54442.86 413.28 o 6 0 2 21118.23 21201.89 154.80 o 8 0 2 12191.58 12118.27 112.04 o 10 0 2 7107.35 7200.26 74.41 o -11 1 2 6360.95 6249.29 105.71 o -9 1 2 9166.55 9172.38 83.32 o -7 1 2 17522.17 17946.21 153.05 o -5 1 2 27478.50 27698.06 203.01 o -3 1 2 90443.76 94539.85 731.82 o -1 1 2 86970.57 90205.79 682.93 o 1 1 2 90410.05 93322.51 684.89 o 3 1 2 88214.98 91373.57 677.87 o 5 1 2 26585.30 26853.58 184.31 o 7 1 2 17047.35 17335.94 130.62 o 9 1 2 9239.61 9292.80 92.41 o 11 1 2 6555.43 6443.92 96.59 o -10 2 2 9574.55 9789.74 93.81 o -8 2 2 13786.96 13820.92 131.25 o -6 2 2 22742.89 23375.88 170.04 o -4 2 2 39968.15 41199.77 295.80 o -2 2 2 7947.95 7296.20 50.95 o 0 2 2 70155.38 72127.40 548.47 o 2 2 2 6667.75 5960.04 52.39 o 4 2 2 40730.03 42069.46 296.31 o 6 2 2 20491.86 20785.54 152.49 o 8 2 2 14120.00 14154.02 112.49 o 10 2 2 9478.82 9741.56 117.89 o -11 3 2 5525.12 5588.36 82.81 o -9 3 2 12099.62 12177.36 113.10 o -7 3 2 16746.69 16991.93 138.85 o -5 3 2 26154.74 26445.03 185.72 o -3 3 2 22025.07 21978.16 165.34 o -1 3 2 32846.14 32997.99 244.28 o 1 3 2 32513.09 32562.62 228.48 o 3 3 2 23936.02 24180.16 165.77 o 5 3 2 24713.44 24895.82 182.23 o 7 3 2 15880.59 16182.33 124.07 o 9 3 2 12374.07 12556.66 109.63 o 11 3 2 5368.66 5438.70 104.94 o -10 4 2 5989.73 6111.98 74.24 o -8 4 2 16866.48 16997.71 156.61 o -6 4 2 14116.03 14267.92 107.83 o -4 4 2 17977.22 17694.18 132.57 o -2 4 2 51621.37 53344.62 403.92 o 0 4 2 12463.52 12305.38 90.97 o 2 4 2 57047.54 59438.95 418.80 o 4 4 2 17666.66 17417.77 129.86 o 6 4 2 14625.42 14976.90 108.01 o 8 4 2 16757.72 16818.81 134.14 o 10 4 2 5703.01 5865.26 73.47 o -11 5 2 3250.04 3374.04 78.57 o -9 5 2 9083.36 9066.10 98.18 o -7 5 2 13381.86 13407.96 102.78 o -5 5 2 21112.90 21617.88 155.81 o -3 5 2 26032.98 26204.75 206.83 o -1 5 2 57378.21 58994.38 415.60 o 1 5 2 59058.00 60540.92 422.14 o 3 5 2 27263.00 27514.84 199.62 o 5 5 2 19921.37 20198.81 155.36 o 7 5 2 12422.21 12450.58 102.64 o 9 5 2 8441.07 8394.90 83.40 o 11 5 2 3304.50 3370.22 92.23 o -10 6 2 3972.28 4011.70 62.76 o -8 6 2 12251.52 12361.06 115.77 o -6 6 2 9600.46 9534.46 81.24 o -4 6 2 26355.21 27351.08 211.54 o -2 6 2 18464.44 18042.73 141.85 o 0 6 2 40940.50 41553.69 295.15 o 2 6 2 21524.08 21312.26 145.25 o 4 6 2 28371.06 29474.29 215.57 o 6 6 2 10443.26 10322.70 79.23 o 8 6 2 12128.31 12238.04 110.43 o 10 6 2 4322.15 4340.49 56.81 o -9 7 2 2823.72 2764.05 41.76 o -7 7 2 22031.77 21936.72 178.77 o -5 7 2 10479.45 10437.55 90.30 o -3 7 2 15439.22 15250.13 109.38 o -1 7 2 15814.13 15366.18 110.68 o 1 7 2 15735.50 15295.52 112.54 o 3 7 2 14693.49 14274.38 107.42 o 5 7 2 11502.44 11542.38 86.18 o 7 7 2 19478.83 19336.91 162.00 o 9 7 2 2562.76 2498.20 37.26 o -10 8 2 2881.77 2777.83 59.52 o -8 8 2 3744.56 3679.44 45.75 o -6 8 2 9527.90 9217.61 82.31 o -4 8 2 17689.60 18188.97 145.43 o -2 8 2 10312.21 10011.75 86.61 o 0 8 2 25382.31 25771.25 189.33 o 2 8 2 13257.02 13101.87 96.82 o 4 8 2 19227.13 19955.40 139.18 o 6 8 2 11121.18 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