#------------------------------------------------------------------------------ #$Date: 2016-04-06 15:35:39 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181862 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/54/30/1543032.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_1543032 _cell_angle_alpha 100.933 _cell_angle_beta 109.704 _cell_angle_gamma 101.161 _cell_length_a 11.0205 _cell_length_b 11.8811 _cell_length_c 12.7312 _exptl_crystal_F_000 756.00 _reflns_d_resolution_high 0.7494 _cod_data_source_file EuDETBA3.fcf _cod_data_source_block a #BEGIN Tags that were not found in dictionaries: _shelx_title ' a in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 247.96 _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' 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 1 0 0 2287.76 2483.97 48.43 o 2 0 0 1346.99 1301.70 16.90 o 3 0 0 29776.85 30476.82 323.00 o 4 0 0 1303.76 1344.74 20.63 o 5 0 0 126.43 98.47 7.99 o 6 0 0 13585.64 13256.99 146.70 o 7 0 0 1771.20 1820.60 32.71 o 8 0 0 387.79 381.00 20.65 o 9 0 0 4035.67 4047.19 68.00 o 10 0 0 389.99 379.57 21.67 o 11 0 0 27.83 24.63 18.49 o 12 0 0 1276.26 1249.75 59.74 o -13 1 0 453.45 521.16 57.58 o -12 1 0 1383.78 1377.90 60.58 o -11 1 0 583.57 576.58 38.82 o -10 1 0 417.50 426.99 32.74 o -9 1 0 1163.87 1238.88 39.89 o -8 1 0 2671.39 2693.27 48.42 o -7 1 0 260.36 323.58 13.96 o -6 1 0 5930.48 6229.18 87.24 o -5 1 0 8476.86 8483.75 103.88 o -4 1 0 703.19 720.34 15.49 o -3 1 0 16035.86 16342.93 191.08 o -2 1 0 17518.38 17687.99 228.48 o -1 1 0 5321.64 4969.92 65.19 o 1 1 0 16958.43 16837.35 179.40 o 2 1 0 6719.00 5401.87 61.75 o 3 1 0 77.48 67.01 6.87 o 4 1 0 3918.11 3657.59 44.76 o 5 1 0 50.46 53.15 7.60 o 6 1 0 1027.62 1131.11 21.93 o 7 1 0 3978.14 3966.72 57.65 o 8 1 0 615.11 594.71 24.04 o 9 1 0 1240.98 1192.72 33.53 o 10 1 0 1237.31 1188.06 41.89 o 11 1 0 10.15 -37.21 37.21 o 12 1 0 419.05 357.13 59.91 o -13 2 0 431.66 425.34 69.22 o -12 2 0 1391.78 1431.30 112.93 o -11 2 0 1695.28 1690.18 48.64 o -10 2 0 523.37 518.71 23.40 o -9 2 0 1186.52 1226.12 31.82 o -8 2 0 4685.80 4736.51 73.59 o -7 2 0 602.90 609.57 24.59 o -6 2 0 6497.05 6744.50 85.10 o -5 2 0 2859.63 2889.97 40.06 o -4 2 0 147.55 142.54 11.60 o -3 2 0 15025.33 15285.30 199.52 o -2 2 0 6195.77 6221.85 82.84 o -1 2 0 4258.63 3687.42 50.28 o 0 2 0 101.09 59.94 6.16 o 1 2 0 3051.87 3186.29 42.97 o 2 2 0 32.29 47.31 6.77 o 3 2 0 8291.55 7979.13 113.95 o 4 2 0 1168.53 1245.72 23.40 o 5 2 0 47.54 29.60 8.50 o 6 2 0 3642.63 3713.52 49.27 o 7 2 0 4370.39 4478.77 72.20 o 8 2 0 14.46 29.20 15.22 o 9 2 0 1638.39 1668.93 76.00 o 10 2 0 1792.32 1875.53 65.33 o 11 2 0 7.55 -25.24 25.24 o 12 2 0 262.27 190.75 34.91 o -13 3 0 0.55 -25.28 25.28 o -12 3 0 1605.06 1627.23 62.92 o -11 3 0 1390.74 1335.12 99.26 o -10 3 0 96.92 90.28 14.88 o -9 3 0 3954.21 4032.67 66.20 o -8 3 0 4323.70 4270.39 67.48 o -7 3 0 80.19 79.52 9.64 o -6 3 0 5057.48 5018.78 65.41 o -5 3 0 11248.16 11428.83 152.94 o -4 3 0 1609.14 1565.69 26.98 o -3 3 0 5753.46 6032.01 82.06 o -2 3 0 19484.94 19067.77 302.27 o -1 3 0 2222.04 1836.93 29.29 o 0 3 0 309.81 401.38 12.17 o 1 3 0 9954.94 9519.15 125.78 o 2 3 0 132.83 147.88 9.99 o 3 3 0 1360.22 1456.40 23.66 o 4 3 0 6925.17 6688.25 78.40 o 5 3 0 1439.22 1427.42 25.69 o 6 3 0 1412.20 1453.85 34.19 o 7 3 0 5158.90 5202.35 74.26 o 8 3 0 256.05 257.22 23.02 o 9 3 0 741.20 739.45 35.85 o 10 3 0 1251.05 1265.34 67.24 o 11 3 0 409.47 438.78 42.32 o 12 3 0 185.63 129.68 44.20 o -13 4 0 85.16 67.40 28.88 o -12 4 0 860.15 854.43 48.95 o -11 4 0 886.84 806.43 46.31 o -10 4 0 38.61 4.09 12.61 o -9 4 0 2663.46 2634.63 48.80 o -8 4 0 590.59 671.14 31.41 o -7 4 0 1448.54 1444.53 29.45 o -6 4 0 1873.36 1826.72 37.28 o -5 4 0 7803.84 8571.85 131.24 o -4 4 0 1278.22 1280.84 24.17 o -3 4 0 9828.98 9212.83 165.67 o -2 4 0 90.81 67.42 13.18 o -1 4 0 4417.51 3987.85 96.65 o 0 4 0 309.29 328.21 15.19 o 1 4 0 2489.08 2520.20 37.74 o 2 4 0 6202.19 5787.42 68.76 o 3 4 0 1283.47 1249.06 23.06 o 4 4 0 1930.03 2002.65 31.66 o 5 4 0 1095.54 1070.15 26.25 o 6 4 0 1083.27 1088.69 28.17 o 7 4 0 820.18 802.20 35.65 o 8 4 0 516.27 521.66 30.13 o 9 4 0 136.29 117.85 23.66 o 10 4 0 707.43 645.11 36.27 o 11 4 0 416.26 362.05 65.14 o -13 5 0 63.78 28.82 53.50 o -12 5 0 666.25 738.21 113.45 o -11 5 0 2359.80 2307.21 94.97 o -10 5 0 26.60 14.93 13.43 o -9 5 0 1211.56 1222.09 31.50 o -8 5 0 3770.36 3781.38 75.57 o -7 5 0 414.24 442.95 28.74 o -6 5 0 2739.80 2786.50 47.15 o -5 5 0 12157.70 11726.89 157.90 o -4 5 0 61.50 104.03 10.49 o -3 5 0 3156.27 3016.38 46.64 o -2 5 0 15498.03 14671.63 206.33 o -1 5 0 14.35 28.54 8.78 o 0 5 0 162.84 160.94 11.46 o 1 5 0 14117.53 13089.53 145.92 o 2 5 0 2165.57 2314.48 34.64 o 3 5 0 123.24 130.00 15.09 o 4 5 0 6369.52 6231.37 76.89 o 5 5 0 429.75 446.36 19.32 o 6 5 0 129.86 90.04 19.76 o 7 5 0 2432.39 2562.34 76.89 o 8 5 0 514.05 539.32 32.88 o 9 5 0 28.09 28.54 23.72 o 10 5 0 1166.73 1249.18 56.46 o 11 5 0 196.44 100.61 45.36 o -13 6 0 449.26 448.00 38.81 o -12 6 0 132.62 75.29 30.53 o -11 6 0 2714.19 2780.39 79.93 o -10 6 0 2114.57 2153.87 57.42 o -9 6 0 35.07 8.80 13.45 o -8 6 0 4351.91 4330.31 78.58 o -7 6 0 1143.45 1125.65 31.70 o -6 6 0 633.86 658.60 20.47 o -5 6 0 3070.77 3165.37 50.50 o -4 6 0 2975.94 2905.44 65.17 o -3 6 0 13.48 9.22 8.57 o -2 6 0 4279.56 4194.36 63.91 o -1 6 0 6078.31 5707.83 75.78 o 0 6 0 119.55 120.98 11.57 o 1 6 0 2187.85 2053.36 36.44 o 2 6 0 5615.84 5239.98 66.54 o 3 6 0 83.37 80.09 13.05 o 4 6 0 2856.82 2856.32 48.47 o 5 6 0 1937.75 1885.63 51.48 o 6 6 0 26.35 -7.03 17.80 o 7 6 0 1157.39 1159.60 45.53 o 8 6 0 1303.04 1411.92 51.63 o 9 6 0 48.03 10.03 22.81 o 10 6 0 367.75 347.61 42.65 o -13 7 0 1009.88 1028.21 74.48 o -12 7 0 68.95 57.88 28.49 o -11 7 0 624.15 608.33 57.01 o -10 7 0 1530.01 1443.73 42.43 o -9 7 0 85.28 98.19 24.65 o -8 7 0 1164.09 1140.98 45.71 o -7 7 0 414.08 464.62 22.01 o -6 7 0 12.82 41.07 16.22 o -5 7 0 3143.24 3132.86 51.59 o -4 7 0 1243.86 1319.23 29.11 o -3 7 0 37.74 23.61 10.51 o -2 7 0 3157.58 3019.45 46.39 o -1 7 0 4123.45 4124.90 59.60 o 0 7 0 17.22 12.29 10.72 o 1 7 0 4511.11 4234.23 62.71 o 2 7 0 1956.92 1961.14 34.92 o 3 7 0 7.19 4.48 14.78 o 4 7 0 4427.37 4411.50 88.77 o 5 7 0 942.19 964.52 41.30 o 6 7 0 188.52 204.42 30.64 o 7 7 0 779.60 789.17 44.80 o 8 7 0 1187.13 1261.34 52.25 o 9 7 0 83.23 74.37 28.91 o 10 7 0 90.95 103.51 48.85 o -13 8 0 750.64 692.32 61.09 o -12 8 0 16.34 -24.41 24.41 o -11 8 0 731.27 667.94 64.87 o -10 8 0 971.77 1077.19 66.92 o -9 8 0 92.15 105.11 25.87 o -8 8 0 3621.28 3528.70 77.16 o -7 8 0 3799.95 3859.25 113.20 o -6 8 0 17.51 16.91 19.06 o -5 8 0 2425.68 2517.83 80.10 o -4 8 0 8233.43 8224.24 231.38 o -3 8 0 258.97 244.93 19.14 o -2 8 0 2860.90 2740.18 51.09 o -1 8 0 9198.77 8865.67 129.39 o 0 8 0 216.46 213.60 21.74 o 1 8 0 1209.70 1188.88 34.17 o 2 8 0 4291.20 4113.79 72.43 o 3 8 0 16.61 7.80 18.81 o 4 8 0 257.80 269.73 27.03 o 5 8 0 2931.16 3004.72 73.16 o 6 8 0 515.67 519.23 34.86 o 7 8 0 41.66 53.82 24.64 o 8 8 0 951.02 920.52 47.70 o 9 8 0 141.72 129.14 35.47 o -13 9 0 775.10 757.49 64.00 o -12 9 0 236.74 235.46 32.19 o -11 9 0 485.43 476.98 49.44 o -10 9 0 1101.85 1204.16 72.17 o -9 9 0 119.89 139.14 36.05 o -8 9 0 2294.72 2381.57 54.25 o -7 9 0 5273.84 5365.87 96.96 o -6 9 0 901.64 962.49 34.31 o -5 9 0 129.23 128.74 17.00 o -4 9 0 3828.25 3702.15 72.82 o -3 9 0 3670.82 3511.88 62.33 o -2 9 0 1227.60 1153.26 33.77 o -1 9 0 2239.93 2255.24 47.80 o 0 9 0 2649.39 2596.56 73.40 o 1 9 0 606.58 598.16 37.74 o 2 9 0 645.70 657.38 41.75 o 3 9 0 888.42 922.62 42.54 o 4 9 0 7.50 -15.41 35.15 o 5 9 0 813.15 776.97 42.12 o 6 9 0 778.24 823.13 65.10 o 7 9 0 46.51 86.20 28.54 o 8 9 0 165.02 132.76 36.31 o -12 10 0 223.48 147.13 43.62 o -11 10 0 506.19 581.69 55.84 o -10 10 0 820.84 729.64 58.77 o -9 10 0 534.35 609.06 54.10 o -8 10 0 604.44 668.49 31.95 o -7 10 0 3359.85 3336.56 69.68 o -6 10 0 2083.86 2089.37 51.45 o -5 10 0 271.45 253.89 34.61 o -4 10 0 1946.35 1838.39 48.55 o -3 10 0 868.50 837.33 40.71 o -2 10 0 79.59 74.94 18.90 o -1 10 0 2340.46 2352.00 71.09 o 0 10 0 830.49 832.71 70.42 o 1 10 0 23.91 19.30 30.53 o 2 10 0 1255.11 1253.15 56.51 o 3 10 0 623.95 664.02 54.08 o 4 10 0 20.22 -24.39 30.56 o 5 10 0 789.16 812.95 44.44 o 6 10 0 428.16 459.79 36.92 o 7 10 0 0.49 -30.49 72.10 o -12 11 0 324.69 283.82 49.44 o -11 11 0 21.59 34.89 38.96 o -10 11 0 1933.91 2109.85 100.75 o -9 11 0 864.81 892.01 70.41 o -8 11 0 0.81 -32.56 33.14 o -7 11 0 1837.10 1957.60 52.46 o -6 11 0 2121.50 2038.43 53.33 o -5 11 0 0.94 -10.00 17.26 o -4 11 0 1281.90 1291.90 53.10 o -3 11 0 1168.72 1150.45 55.30 o -2 11 0 68.38 74.43 26.32 o -1 11 0 1141.13 1149.78 53.70 o 0 11 0 1102.03 1212.12 56.54 o 1 11 0 82.75 100.99 27.95 o 2 11 0 534.62 579.31 43.32 o 3 11 0 1139.74 1154.44 123.68 o 4 11 0 27.95 30.77 23.86 o 5 11 0 263.47 243.90 32.53 o 6 11 0 370.35 314.64 51.47 o -11 12 0 5.97 44.77 42.45 o -10 12 0 530.49 596.23 59.91 o -9 12 0 865.64 1006.61 79.71 o -8 12 0 11.59 20.35 38.38 o -7 12 0 427.14 471.15 53.51 o -6 12 0 1120.79 1076.42 51.54 o -5 12 0 106.86 78.37 60.48 o -4 12 0 634.05 635.37 44.22 o -3 12 0 808.61 876.58 50.40 o -2 12 0 111.16 129.35 28.77 o -1 12 0 589.02 545.88 41.08 o 0 12 0 463.57 500.87 40.66 o 1 12 0 201.62 210.70 33.31 o 2 12 0 481.01 486.92 46.24 o 3 12 0 348.08 380.74 65.14 o 4 12 0 81.09 100.02 33.88 o 5 12 0 239.34 248.07 42.16 o -10 13 0 321.34 309.41 52.93 o -9 13 0 862.25 987.96 82.62 o -8 13 0 61.26 55.24 43.03 o -7 13 0 588.98 515.41 58.75 o -6 13 0 1818.91 1956.02 104.82 o -5 13 0 75.03 26.78 26.12 o -4 13 0 350.11 280.39 36.93 o -3 13 0 1338.56 1359.28 105.07 o -2 13 0 52.86 4.24 26.11 o -1 13 0 128.92 111.05 57.28 o 0 13 0 1186.60 1332.45 67.22 o 1 13 0 102.46 53.10 59.60 o 2 13 0 47.19 37.75 30.71 o 3 13 0 654.44 648.79 51.56 o 4 13 0 36.02 28.19 33.27 o -9 14 0 965.40 879.78 75.06 o -8 14 0 231.56 160.51 49.43 o -7 14 0 35.47 34.31 41.28 o -6 14 0 1221.50 1257.72 91.38 o -5 14 0 448.76 498.48 61.66 o -4 14 0 14.35 5.15 31.40 o -3 14 0 484.08 493.03 70.09 o -2 14 0 249.86 258.75 58.45 o -1 14 0 29.37 20.65 29.57 o 0 14 0 343.40 349.31 40.51 o 1 14 0 331.53 313.26 40.38 o 2 14 0 9.09 37.49 31.59 o -7 15 0 57.07 26.17 45.94 o -6 15 0 205.51 182.02 52.92 o -5 15 0 281.98 344.88 58.74 o -4 15 0 18.90 59.31 46.52 o -3 15 0 230.52 230.88 51.18 o -2 15 0 78.00 90.71 48.26 o -1 15 0 7.77 -17.73 30.43 o 0 -15 1 184.96 220.10 37.82 o 1 -15 1 841.10 972.34 128.00 o 2 -15 1 35.99 20.91 38.38 o 3 -15 1 220.19 266.17 39.00 o 4 -15 1 933.22 1017.68 87.86 o 5 -15 1 177.50 210.51 53.50 o 6 -15 1 66.07 55.24 47.68 o 7 -15 1 701.53 549.76 68.07 o -2 -14 1 332.46 349.73 81.71 o -1 -14 1 211.75 216.39 52.05 o 0 -14 1 162.75 159.02 34.33 o 1 -14 1 172.98 126.17 32.42 o 2 -14 1 285.64 296.61 37.42 o 3 -14 1 64.02 49.72 28.37 o 4 -14 1 232.84 200.27 59.32 o 5 -14 1 674.89 571.88 65.74 o 6 -14 1 149.78 200.04 50.01 o 7 -14 1 200.23 223.89 52.34 o 8 -14 1 241.97 287.29 55.25 o 9 -14 1 139.60 137.82 50.01 o -4 -13 1 69.55 61.02 80.83 o -3 -13 1 74.64 51.76 31.24 o -2 -13 1 858.28 971.25 112.01 o -1 -13 1 179.93 129.41 32.36 o 0 -13 1 55.64 19.37 45.36 o 1 -13 1 978.67 1082.83 58.39 o 2 -13 1 130.70 122.04 30.42 o 3 -13 1 2.09 -23.01 25.67 o 4 -13 1 1453.49 1534.05 63.39 o 5 -13 1 382.42 316.56 48.86 o 6 -13 1 15.96 -9.30 33.43 o 7 -13 1 1601.18 1759.42 98.97 o 8 -13 1 292.42 242.52 50.60 o 9 -13 1 36.32 16.28 41.28 o 10 -13 1 1139.79 1298.32 89.62 o -5 -12 1 458.79 408.32 45.08 o -4 -12 1 528.96 575.25 107.32 o -3 -12 1 10.24 -29.36 29.36 o -2 -12 1 678.51 705.91 47.91 o -1 -12 1 890.75 981.16 57.32 o 0 -12 1 15.98 4.52 26.23 o 1 -12 1 725.93 866.67 51.79 o 2 -12 1 2033.39 2107.00 72.49 o 3 -12 1 28.14 -10.65 24.25 o 4 -12 1 609.69 557.13 39.28 o 5 -12 1 2442.39 2336.98 80.41 o 6 -12 1 3.67 -11.85 23.32 o 7 -12 1 627.10 658.85 103.84 o 8 -12 1 1570.14 1705.27 93.73 o 9 -12 1 49.39 100.60 40.70 o 10 -12 1 510.17 526.42 58.75 o 11 -12 1 791.51 822.66 69.82 o -7 -11 1 221.90 223.04 39.58 o -6 -11 1 1.26 -6.83 29.45 o -5 -11 1 301.11 268.80 31.38 o -4 -11 1 613.39 653.62 38.83 o -3 -11 1 38.94 30.04 27.57 o -2 -11 1 469.33 511.11 40.91 o -1 -11 1 492.63 544.52 87.84 o 0 -11 1 130.73 114.54 57.86 o 1 -11 1 1149.28 1223.47 54.92 o 2 -11 1 1197.60 1307.49 55.34 o 3 -11 1 275.61 266.79 29.81 o 4 -11 1 848.73 875.14 46.70 o 5 -11 1 1109.89 1155.81 50.41 o 6 -11 1 49.83 40.05 23.58 o 7 -11 1 884.52 882.62 46.30 o 8 -11 1 920.24 988.27 48.13 o 9 -11 1 146.22 165.15 41.87 o 10 -11 1 412.80 408.90 52.93 o 11 -11 1 719.41 746.41 64.58 o -8 -10 1 196.55 222.66 39.49 o -7 -10 1 477.06 481.87 38.74 o -6 -10 1 92.32 72.69 26.71 o -5 -10 1 977.40 991.53 68.15 o -4 -10 1 717.86 674.86 61.59 o -3 -10 1 245.12 276.08 27.70 o -2 -10 1 679.68 702.43 43.39 o -1 -10 1 2363.98 2510.34 75.62 o 0 -10 1 66.67 79.77 24.40 o 1 -10 1 1528.17 1545.76 57.22 o 2 -10 1 4066.01 3919.04 98.27 o 3 -10 1 465.33 468.14 27.39 o 4 -10 1 843.98 805.82 34.34 o 5 -10 1 1860.02 1922.80 49.99 o 6 -10 1 685.96 739.38 37.06 o 7 -10 1 767.82 790.03 34.32 o 8 -10 1 3277.39 3293.84 70.35 o 9 -10 1 510.78 515.98 51.77 o 10 -10 1 202.77 196.56 41.87 o 11 -10 1 2059.59 2374.97 108.91 o 12 -10 1 670.66 639.34 61.08 o -9 -9 1 122.20 90.13 49.43 o -8 -9 1 117.77 140.43 32.69 o -7 -9 1 765.32 738.87 41.99 o -6 -9 1 462.58 518.12 35.78 o -5 -9 1 716.44 765.92 40.30 o -4 -9 1 830.16 777.39 41.57 o -3 -9 1 1000.03 1076.93 43.29 o -2 -9 1 482.60 450.64 28.87 o -1 -9 1 1377.58 1361.32 53.31 o 0 -9 1 3443.26 3612.93 110.62 o 1 -9 1 771.26 784.37 29.88 o 2 -9 1 2455.69 2359.51 57.36 o 3 -9 1 4011.94 3872.33 75.65 o 4 -9 1 1374.62 1417.12 40.34 o 5 -9 1 190.82 214.52 19.91 o 6 -9 1 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