#------------------------------------------------------------------------------ #$Date: 2016-11-02 04:35:40 +0200 (Wed, 02 Nov 2016) $ #$Revision: 187752 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/54/44/1544441.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_1544441 _cell_angle_alpha 90.000 _cell_angle_beta 101.145 _cell_angle_gamma 90.000 _cell_length_a 10.5000 _cell_length_b 21.8880 _cell_length_c 23.3480 _exptl_crystal_F_000 2548.00 _reflns_d_resolution_high 0.8254 _cod_data_source_file xu4016Isup2.hkl _cod_data_source_block I _shelx_title ' 1 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 415.13 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 119556.55 124426.45 4488.28 o 4 0 0 13760.23 12522.21 390.12 o 6 0 0 8969.31 8444.86 298.20 o 8 0 0 2524.51 2261.42 153.34 o 10 0 0 269.49 -16.21 160.31 o 12 0 0 688.58 1116.76 255.77 o 1 1 0 1501.98 1462.45 40.75 o 2 1 0 8954.90 9404.15 203.21 o 3 1 0 4716.88 3975.08 96.06 o 4 1 0 110.84 51.83 21.05 o 5 1 0 671.36 704.06 88.06 o 6 1 0 148.93 -19.06 38.13 o 7 1 0 1035.56 905.73 71.83 o 8 1 0 3514.29 3665.55 148.04 o 9 1 0 132.55 591.73 117.77 o 10 1 0 717.33 567.07 394.47 o 11 1 0 257.99 602.39 143.92 o 12 1 0 1189.68 1416.45 193.58 o 0 2 0 42695.67 38558.17 3792.49 o 1 2 0 43336.49 46858.87 1205.36 o 2 2 0 70742.57 74624.01 1703.63 o 3 2 0 2043.41 1774.98 46.32 o 4 2 0 19219.85 17431.47 377.22 o 5 2 0 14579.83 13965.04 311.00 o 6 2 0 1759.97 1786.01 129.69 o 7 2 0 5193.62 4472.59 127.96 o 8 2 0 52.36 18.89 99.05 o 9 2 0 7351.73 6973.54 328.60 o 10 2 0 999.57 1264.21 167.99 o 11 2 0 1972.52 1736.67 192.96 o 12 2 0 522.80 748.30 171.02 o 1 3 0 1267.07 1032.65 36.42 o 2 3 0 256.00 230.42 20.73 o 3 3 0 249.40 272.26 24.17 o 4 3 0 597.06 758.98 51.80 o 5 3 0 839.30 630.15 41.69 o 6 3 0 1424.41 1524.94 80.82 o 7 3 0 7553.88 7088.79 226.58 o 8 3 0 686.40 736.68 109.19 o 9 3 0 1751.60 1886.32 138.74 o 10 3 0 113.20 407.69 129.45 o 11 3 0 1102.10 1381.32 181.92 o 12 3 0 57.11 275.59 141.36 o 0 4 0 3728.40 4346.58 178.78 o 1 4 0 91589.16 94118.87 1956.72 o 2 4 0 42508.84 42684.97 984.94 o 3 4 0 18538.79 17536.49 465.63 o 4 4 0 224.56 231.51 79.53 o 5 4 0 38706.67 39624.50 928.63 o 6 4 0 760.76 1039.13 65.39 o 7 4 0 3471.31 3549.26 142.81 o 8 4 0 287.04 298.70 122.45 o 9 4 0 3129.95 3175.44 150.25 o 10 4 0 519.95 945.75 247.67 o 11 4 0 1206.28 1212.00 175.41 o 12 4 0 323.81 640.98 165.60 o 1 5 0 370.30 756.40 37.32 o 2 5 0 261.00 109.35 16.74 o 3 5 0 653.06 693.58 47.06 o 4 5 0 1398.74 1580.89 97.23 o 5 5 0 1665.54 2028.85 92.17 o 6 5 0 357.54 314.09 57.78 o 7 5 0 137.41 181.62 87.36 o 8 5 0 1127.30 1361.02 229.62 o 9 5 0 1169.49 1170.19 108.97 o 10 5 0 1114.72 1542.27 173.68 o 11 5 0 521.01 439.93 199.04 o 12 5 0 873.08 922.34 169.04 o 0 6 0 158185.31 159564.38 5819.49 o 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7282.57 251.74 o 9 8 0 672.63 851.20 107.22 o 10 8 0 1617.34 1769.17 142.14 o 11 8 0 1359.70 1775.42 202.40 o 1 9 0 189.84 275.87 30.77 o 2 9 0 427.94 570.90 38.49 o 3 9 0 3056.64 3501.22 109.50 o 4 9 0 1435.35 1913.84 75.73 o 5 9 0 118.46 220.14 87.88 o 6 9 0 2192.81 2493.05 120.52 o 7 9 0 1014.97 1219.45 101.76 o 8 9 0 744.48 1214.43 113.42 o 9 9 0 537.92 616.39 101.32 o 10 9 0 538.25 676.01 109.73 o 11 9 0 1185.29 1117.13 180.80 o 0 10 0 1196.34 925.43 89.25 o 1 10 0 26450.39 25408.67 549.66 o 2 10 0 9744.24 8802.90 208.21 o 3 10 0 25014.22 25759.05 615.95 o 4 10 0 165.02 451.62 105.14 o 5 10 0 10814.87 10502.18 313.57 o 6 10 0 28.09 365.65 127.79 o 7 10 0 8534.65 8825.58 285.49 o 8 10 0 206.83 443.28 94.11 o 9 10 0 3824.65 3749.89 256.09 o 10 10 0 340.85 418.36 100.34 o 11 10 0 142.89 242.60 111.08 o 1 11 0 9183.69 8275.14 199.89 o 2 11 0 691.16 382.48 39.22 o 3 11 0 6699.62 6477.15 181.64 o 4 11 0 2748.05 2450.90 92.27 o 5 11 0 870.88 1046.40 86.93 o 6 11 0 3537.48 3677.11 154.39 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14 0 1325.69 1618.39 112.99 o 6 14 0 904.92 1108.53 110.33 o 7 14 0 182.70 290.11 91.26 o 8 14 0 2838.76 3171.19 169.94 o 9 14 0 274.57 280.89 99.79 o 10 14 0 312.71 444.33 111.94 o 1 15 0 93.26 12.23 38.31 o 2 15 0 12.22 -18.73 37.47 o 3 15 0 1585.28 1876.78 114.48 o 4 15 0 669.68 448.82 111.73 o 5 15 0 610.96 1025.75 102.73 o 6 15 0 20.34 -36.98 73.96 o 7 15 0 58.01 79.61 87.10 o 8 15 0 454.70 586.35 108.96 o 9 15 0 463.02 597.05 113.28 o 10 15 0 262.49 355.79 110.44 o 0 16 0 8.61 -3.50 52.85 o 1 16 0 5521.05 5149.94 300.83 o 2 16 0 18.96 156.71 48.61 o 3 16 0 6573.85 6665.00 229.73 o 4 16 0 185.37 244.11 70.20 o 5 16 0 4526.33 4667.43 190.59 o 6 16 0 97.40 243.42 87.51 o 7 16 0 5959.84 6434.93 245.92 o 8 16 0 193.10 499.30 109.19 o 9 16 0 1312.64 1423.21 158.33 o 1 17 0 130.02 -20.70 41.39 o 2 17 0 214.97 163.32 57.07 o 3 17 0 318.92 166.96 68.73 o 4 17 0 170.72 62.06 68.60 o 5 17 0 2096.85 2546.56 151.64 o 6 17 0 174.03 71.94 85.81 o 7 17 0 521.65 624.18 111.18 o 8 17 0 31.47 138.89 95.65 o 9 17 0 609.88 555.74 119.15 o 0 18 0 2511.84 1991.47 204.44 o 1 18 0 234.65 141.35 55.44 o 2 18 0 4688.54 4789.40 189.91 o 3 18 0 2420.23 2550.73 139.31 o 4 18 0 3716.97 3478.36 230.87 o 5 18 0 2340.44 2948.95 166.03 o 6 18 0 872.67 1174.75 125.41 o 7 18 0 651.75 786.70 117.22 o 8 18 0 1311.58 1176.77 138.75 o 9 18 0 336.58 411.69 117.12 o 1 19 0 332.33 174.20 66.70 o 2 19 0 749.72 748.78 95.27 o 3 19 0 11.31 6.93 72.05 o 4 19 0 150.49 87.39 79.41 o 5 19 0 118.69 336.54 93.06 o 6 19 0 460.36 322.59 104.25 o 7 19 0 16.62 41.49 94.63 o 8 19 0 573.05 448.36 131.77 o 0 20 0 1377.31 1600.67 181.02 o 1 20 0 13.11 54.21 60.19 o 2 20 0 1975.02 2059.94 141.45 o 3 20 0 517.65 640.83 98.80 o 4 20 0 3420.02 3491.16 172.77 o 5 20 0 838.45 963.03 136.49 o 6 20 0 1550.07 1541.68 199.41 o 7 20 0 260.56 349.62 105.46 o 8 20 0 834.69 826.43 132.07 o 1 21 0 121.12 -27.27 100.35 o 2 21 0 0.54 -36.84 73.68 o 3 21 0 15.68 -5.92 80.89 o 4 21 0 433.68 131.25 92.03 o 5 21 0 243.98 161.48 96.51 o 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