#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2011578.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_2011578_Fobs loop_ _publ_author_name 'Clegg, William' 'Sage, Ian' 'Oswald, Iain' 'Brough, Peter' 'Bourhill, Grant' _publ_section_title ; Two isostructural triboluminescent lanthanide complexes ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1323 _journal_page_last 1325 _journal_volume 56 _journal_year 2000 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 110.833 _cell_angle_gamma 90.000 _cell_length_a 10.9846 _cell_length_b 18.9758 _cell_length_c 11.0865 _exptl_crystal_F_000 862.00 _reflns_d_resolution_high 0.7367 _[local]_cod_data_source_file sk1415IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' extd1 in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 211.26 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, 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 9 -12 0 781.33 754.14 79.14 o 10 -12 0 166.66 98.32 81.07 o 11 -12 0 554.69 599.56 99.92 o 8 -11 0 1114.81 1022.48 76.65 o 10 -11 0 825.65 658.92 83.12 o 11 -11 0 16.87 -52.97 74.33 o 6 -10 0 1373.05 1340.64 72.05 o 7 -10 0 1525.30 1570.94 79.96 o 8 -10 0 1080.01 973.53 68.78 o 9 -10 0 932.65 929.48 78.17 o 10 -10 0 320.01 399.36 82.75 o 11 -10 0 885.77 967.18 97.93 o 12 -10 0 85.57 159.65 99.68 o 5 -9 0 2857.07 2935.36 86.81 o 6 -9 0 2341.43 2299.08 79.46 o 7 -9 0 988.75 960.84 68.74 o 8 -9 0 1516.72 1558.23 84.42 o 9 -9 0 931.67 1067.75 78.01 o 10 -9 0 1264.74 1141.33 86.43 o 11 -9 0 194.94 148.08 73.72 o 12 -9 0 674.92 753.79 101.17 o 5 -8 0 1708.20 1796.07 66.76 o 7 -8 0 1826.86 2006.73 80.93 o 8 -8 0 1280.06 1372.66 75.16 o 9 -8 0 1224.58 1160.79 78.79 o 10 -8 0 598.53 651.98 74.75 o 11 -8 0 1083.73 999.86 90.75 o 12 -8 0 37.96 16.59 82.97 o 4 -7 0 551.58 513.57 42.56 o 5 -7 0 4669.27 4714.03 66.99 o 6 -7 0 2315.81 2161.17 74.78 o 7 -7 0 1058.76 1087.06 65.33 o 8 -7 0 2012.02 2128.97 89.32 o 9 -7 0 1207.43 1333.29 83.18 o 10 -7 0 1538.96 1694.94 94.83 o 11 -7 0 393.35 434.74 88.05 o 12 -7 0 851.19 960.26 99.02 o 3 -6 0 1099.11 1115.06 44.44 o 4 -6 0 9788.58 10090.89 268.99 o 5 -6 0 321.78 308.24 25.42 o 6 -6 0 3675.99 3741.70 96.56 o 7 -6 0 1594.87 1547.89 73.28 o 8 -6 0 1698.50 1638.87 78.10 o 9 -6 0 1458.24 1498.85 80.37 o 10 -6 0 956.37 924.71 79.92 o 11 -6 0 879.98 834.50 85.08 o 12 -6 0 65.60 -4.43 84.27 o 3 -5 0 13729.95 13444.98 151.95 o 4 -5 0 111.21 182.30 22.29 o 5 -5 0 8221.96 8345.45 440.63 o 6 -5 0 3871.81 3965.23 56.97 o 7 -5 0 1520.87 1568.16 70.57 o 8 -5 0 1133.77 1092.23 70.99 o 9 -5 0 1054.92 1115.46 75.20 o 10 -5 0 1870.93 1774.30 88.42 o 11 -5 0 311.28 300.24 75.11 o 12 -5 0 569.18 555.71 89.39 o 2 -4 0 5279.99 5176.35 149.40 o 3 -4 0 2090.45 2182.81 31.80 o 4 -4 0 21863.33 21417.63 488.78 o 5 -4 0 507.63 509.49 20.45 o 6 -4 0 4425.90 4493.94 58.33 o 7 -4 0 2952.06 2869.83 87.92 o 8 -4 0 785.93 829.03 64.03 o 9 -4 0 971.89 1007.27 69.87 o 10 -4 0 815.16 789.94 73.60 o 11 -4 0 1207.03 1228.10 87.66 o 12 -4 0 38.90 41.46 75.97 o 13 -4 0 594.99 652.26 102.65 o 2 -3 0 143.33 149.98 12.06 o 3 -3 0 4939.60 4840.55 101.17 o 4 -3 0 4082.40 4225.91 39.51 o 5 -3 0 5190.97 5008.48 46.71 o 6 -3 0 2013.72 2029.93 48.08 o 7 -3 0 2728.68 2616.35 51.11 o 8 -3 0 1115.65 1148.59 69.92 o 9 -3 0 338.17 417.08 63.68 o 10 -3 0 1515.93 1544.12 85.12 o 11 -3 0 166.84 149.22 67.84 o 12 -3 0 421.58 479.87 83.75 o 13 -3 0 44.13 -69.97 92.11 o 1 -2 0 677.69 657.34 11.61 o 2 -2 0 31818.18 30940.40 494.60 o 3 -2 0 1354.28 1305.07 19.15 o 4 -2 0 5362.27 5076.18 43.93 o 5 -2 0 2059.45 2022.03 28.13 o 6 -2 0 4872.55 4840.89 123.15 o 7 -2 0 809.36 837.75 64.11 o 8 -2 0 1631.75 1643.30 75.60 o 9 -2 0 1246.61 1135.95 73.15 o 10 -2 0 771.80 779.84 75.58 o 11 -2 0 1174.50 1287.90 88.11 o 12 -2 0 57.38 81.47 73.47 o 13 -2 0 633.51 571.10 100.19 o 1 -1 0 30786.62 30339.81 316.58 o 2 -1 0 1586.79 1629.95 38.29 o 3 -1 0 3672.97 3617.01 74.81 o 4 -1 0 2671.65 2638.12 29.57 o 5 -1 0 3056.15 3060.28 35.62 o 6 -1 0 2001.49 1985.33 31.56 o 7 -1 0 2495.31 2529.92 61.00 o 8 -1 0 574.30 577.85 38.93 o 9 -1 0 451.07 360.39 63.16 o 10 -1 0 1149.08 1045.18 73.10 o 11 -1 0 353.90 344.49 71.86 o 12 -1 0 712.36 717.92 89.33 o 13 -1 0 28.06 78.93 85.25 o 1 0 0 21.40 29.87 5.95 o 2 0 0 2422.43 2482.19 23.44 o 3 0 0 112.05 117.21 12.92 o 4 0 0 11505.17 11502.96 99.13 o 5 0 0 2912.78 2832.61 34.69 o 6 0 0 4019.01 4109.24 128.84 o 7 0 0 1301.54 1308.50 34.40 o 8 0 0 1726.58 1634.50 47.40 o 9 0 0 1440.78 1302.48 76.34 o 10 0 0 403.23 443.05 70.82 o 11 0 0 1361.64 1336.25 87.93 o 12 0 0 62.82 47.31 71.72 o 13 0 0 678.34 696.34 106.29 o 1 1 0 30548.21 30098.96 243.90 o 2 1 0 1389.39 1400.24 42.28 o 3 1 0 4032.08 3931.19 42.54 o 4 1 0 2306.33 2254.57 29.24 o 5 1 0 2815.82 2825.96 35.82 o 6 1 0 2171.98 2240.31 35.52 o 7 1 0 2624.55 2569.89 39.87 o 8 1 0 463.26 451.55 37.11 o 9 1 0 671.04 657.04 63.50 o 10 1 0 1261.96 1172.30 79.00 o 11 1 0 298.80 288.56 75.36 o 12 1 0 646.57 618.95 84.10 o 13 1 0 36.89 54.90 88.20 o 0 2 0 39551.52 40898.80 419.13 o 1 2 0 627.41 606.25 12.91 o 2 2 0 30231.50 29900.53 439.80 o 3 2 0 1184.09 1164.21 24.34 o 4 2 0 4872.74 4616.42 112.32 o 5 2 0 2001.85 1974.86 40.78 o 6 2 0 5075.58 5102.99 93.09 o 7 2 0 750.31 746.58 28.78 o 8 2 0 1950.10 1897.35 50.29 o 9 2 0 1362.11 1350.77 50.10 o 10 2 0 676.27 693.83 69.57 o 11 2 0 1177.88 1166.86 85.79 o 12 2 0 45.99 -22.78 81.18 o 13 2 0 604.21 585.33 97.65 o 1 3 0 4167.51 4246.17 111.03 o 2 3 0 106.73 111.20 16.24 o 3 3 0 4883.20 4823.83 53.73 o 4 3 0 3741.87 4026.08 62.71 o 5 3 0 5072.11 4860.00 148.27 o 6 3 0 2195.42 2231.14 37.79 o 7 3 0 3036.17 2990.57 45.55 o 8 3 0 1286.17 1230.50 44.95 o 9 3 0 404.21 383.53 38.09 o 10 3 0 1598.59 1500.28 84.85 o 11 3 0 132.26 73.84 62.08 o 12 3 0 407.84 428.47 87.46 o 13 3 0 32.85 44.03 97.20 o 0 4 0 14067.85 13769.98 156.05 o 1 4 0 3055.78 3241.52 45.99 o 2 4 0 4810.99 4672.13 66.47 o 3 4 0 1897.40 1995.51 35.14 o 4 4 0 20796.38 21085.21 177.15 o 5 4 0 391.92 339.29 30.16 o 6 4 0 4710.98 4620.36 54.42 o 7 4 0 3117.97 3070.78 47.15 o 8 4 0 786.97 813.72 41.09 o 9 4 0 947.76 1026.33 48.06 o 10 4 0 747.85 703.62 66.75 o 11 4 0 1200.78 1151.33 86.47 o 12 4 0 28.49 59.13 75.18 o 13 4 0 648.27 758.83 104.29 o 1 5 0 2103.03 2058.41 38.12 o 2 5 0 1350.71 1315.98 28.45 o 3 5 0 13468.77 13651.04 300.93 o 4 5 0 48.71 91.21 31.88 o 5 5 0 8190.42 8345.32 300.43 o 6 5 0 3603.06 3509.87 110.25 o 7 5 0 1394.58 1396.21 37.03 o 8 5 0 1183.48 1185.94 37.38 o 9 5 0 1066.62 1063.49 50.22 o 10 5 0 1959.37 1821.10 61.47 o 11 5 0 286.53 262.96 71.45 o 12 5 0 624.19 721.75 93.74 o 0 6 0 2593.15 2612.01 50.42 o 1 6 0 45.44 84.06 31.25 o 2 6 0 6232.37 6243.75 53.03 o 3 6 0 1101.90 1075.25 50.85 o 4 6 0 10193.21 10277.93 140.28 o 5 6 0 212.55 186.47 29.04 o 6 6 0 3328.91 3275.34 132.87 o 7 6 0 1759.59 1713.07 40.33 o 8 6 0 1586.20 1497.81 41.65 o 9 6 0 1477.23 1581.79 54.76 o 10 6 0 907.39 974.66 68.00 o 11 6 0 926.14 858.50 79.33 o 12 6 0 70.88 75.84 79.50 o 1 7 0 6829.99 7024.67 71.26 o 2 7 0 1265.81 1350.15 28.77 o 3 7 0 16767.11 16829.58 119.14 o 4 7 0 456.74 462.17 19.42 o 5 7 0 4409.18 4384.64 65.41 o 6 7 0 2220.86 2286.07 51.20 o 7 7 0 908.18 921.34 41.00 o 8 7 0 1924.78 1902.09 45.75 o 9 7 0 1140.46 1115.66 49.85 o 10 7 0 1561.89 1595.20 62.12 o 11 7 0 397.10 399.42 75.32 o 12 7 0 928.46 980.83 91.08 o 0 8 0 12595.89 13203.17 168.23 o 1 8 0 2945.93 3246.65 46.20 o 2 8 0 4469.24 4492.43 83.11 o 3 8 0 731.88 724.43 41.85 o 4 8 0 5672.90 5654.09 76.48 o 5 8 0 1610.68 1561.78 38.01 o 6 8 0 1741.88 1731.70 55.45 o 7 8 0 1843.92 1900.19 50.40 o 8 8 0 1189.23 1292.17 50.60 o 9 8 0 1260.30 1307.78 54.62 o 10 8 0 558.67 563.02 49.25 o 11 8 0 1138.37 1042.98 61.37 o 12 8 0 57.67 41.80 83.91 o 1 9 0 7029.34 7186.00 128.28 o 2 9 0 1310.13 1312.66 37.03 o 3 9 0 3839.44 3848.89 66.99 o 4 9 0 340.56 344.25 36.74 o 5 9 0 2620.57 2669.72 56.47 o 6 9 0 2227.87 2180.92 53.11 o 7 9 0 836.79 878.39 42.39 o 8 9 0 1295.78 1354.91 63.66 o 9 9 0 989.28 1037.25 51.67 o 10 9 0 1266.21 1302.26 101.39 o 11 9 0 168.62 222.37 59.01 o 12 9 0 640.70 654.86 100.49 o 0 10 0 861.88 861.65 42.98 o 1 10 0 261.49 258.74 23.84 o 2 10 0 6823.25 6852.46 86.77 o 3 10 0 785.72 839.79 26.35 o 4 10 0 3052.99 3202.30 73.42 o 5 10 0 1739.06 1725.43 93.38 o 6 10 0 1443.61 1442.45 70.55 o 7 10 0 1568.00 1553.44 51.97 o 8 10 0 1045.89 1047.80 49.32 o 9 10 0 956.35 939.72 52.97 o 10 10 0 292.62 286.28 85.77 o 11 10 0 917.97 939.31 60.17 o 12 10 0 92.63 106.09 92.18 o 1 11 0 4628.93 4713.57 64.57 o 2 11 0 382.45 400.11 24.80 o 3 11 0 3662.19 3582.88 69.90 o 4 11 0 898.50 940.25 34.60 o 5 11 0 1742.40 1783.18 88.67 o 6 11 0 1739.36 1821.89 74.94 o 7 11 0 1242.67 1315.52 50.55 o 8 11 0 1043.15 889.59 69.97 o 9 11 0 731.83 682.88 72.05 o 10 11 0 801.55 729.05 54.59 o 11 11 0 11.87 6.00 56.45 o 0 12 0 5304.26 5405.58 103.61 o 1 12 0 466.82 509.11 43.72 o 2 12 0 4050.04 4098.22 52.75 o 3 12 0 255.43 286.09 27.93 o 4 12 0 3052.43 2990.65 91.54 o 5 12 0 812.02 805.53 56.46 o 6 12 0 2221.73 2296.98 60.60 o 7 12 0 3017.66 2839.22 143.62 o 8 12 0 1129.76 985.43 134.36 o 9 12 0 747.86 787.80 55.67 o 10 12 0 190.35 182.94 54.22 o 11 12 0 525.13 633.32 67.94 o 12 12 0 105.77 121.39 107.78 o 1 13 0 3489.72 3515.32 51.54 o 2 13 0 778.65 791.99 30.07 o 3 13 0 1012.12 1077.16 32.71 o 4 13 0 424.23 494.29 39.01 o 5 13 0 3375.29 3362.27 91.84 o 6 13 0 1676.04 1732.38 56.34 o 7 13 0 907.70 947.67 49.48 o 8 13 0 570.36 577.42 46.77 o 9 13 0 676.43 623.88 55.09 o 10 13 0 470.92 536.94 89.44 o 11 13 0 47.31 2.36 58.89 o 0 14 0 4409.99 4392.57 97.09 o 1 14 0 218.19 288.15 29.80 o 2 14 0 2745.89 2724.47 47.34 o 3 14 0 48.19 49.16 28.53 o 4 14 0 1308.49 1294.24 50.27 o 5 14 0 1202.69 1248.67 59.68 o 6 14 0 1897.88 1814.36 58.76 o 7 14 0 1012.71 1038.78 51.36 o 8 14 0 845.50 888.24 74.97 o 9 14 0 917.23 946.47 77.16 o 10 14 0 348.24 358.60 89.12 o 11 14 0 322.84 376.04 93.09 o 1 15 0 3394.63 3277.45 79.81 o 2 15 0 252.82 296.10 32.19 o 3 15 0 2008.78 1972.57 58.58 o 4 15 0 1378.09 1454.54 55.04 o 5 15 0 1304.77 1349.68 53.51 o 6 15 0 444.13 462.76 46.79 o 7 15 0 963.74 895.65 51.59 o 8 15 0 822.99 804.72 51.79 o 9 15 0 398.03 442.50 60.98 o 10 15 0 394.47 377.45 89.19 o 0 16 0 3485.01 3468.93 73.03 o 1 16 0 36.35 27.58 30.32 o 2 16 0 2188.67 2196.06 46.83 o 3 16 0 350.80 394.07 46.26 o 4 16 0 1748.20 1727.82 90.72 o 5 16 0 751.32 792.00 47.89 o 6 16 0 931.11 909.92 50.78 o 7 16 0 395.68 460.94 52.63 o 8 16 0 382.23 438.42 54.64 o 9 16 0 486.85 490.20 63.92 o 10 16 0 165.55 160.77 85.95 o 1 17 0 3561.82 3479.28 52.30 o 2 17 0 123.00 132.36 33.41 o 3 17 0 1075.16 1074.03 50.73 o 4 17 0 490.78 526.15 51.15 o 5 17 0 1870.12 1765.84 63.56 o 6 17 0 139.02 185.47 47.02 o 7 17 0 383.01 366.80 53.07 o 8 17 0 450.41 515.04 56.74 o 9 17 0 314.00 365.50 63.22 o 0 18 0 2090.66 2027.96 76.59 o 1 18 0 235.03 295.67 33.35 o 2 18 0 1706.45 1732.74 50.68 o 3 18 0 121.17 144.13 46.04 o 4 18 0 1932.36 1847.74 63.97 o 5 18 0 548.90 576.29 50.36 o 6 18 0 906.75 841.92 54.39 o 7 18 0 114.12 133.89 51.69 o 8 18 0 139.22 112.88 53.48 o 9 18 0 227.48 227.73 67.54 o 1 19 0 2390.83 2459.03 48.97 o 2 19 0 8.49 6.50 39.07 o 3 19 0 1766.69 1884.46 61.54 o 4 19 0 363.57 371.80 52.53 o 5 19 0 1452.19 1280.17 96.68 o 6 19 0 250.16 313.46 52.01 o 7 19 0 376.44 433.55 60.76 o 8 19 0 225.98 214.73 66.35 o 9 19 0 159.05 144.97 108.50 o 0 20 0 1145.21 1211.46 111.10 o 1 20 0 4.52 8.21 41.73 o 2 20 0 1245.86 1255.76 49.61 o 3 20 0 22.78 5.88 42.16 o 4 20 0 1121.15 1094.90 59.26 o 5 20 0 276.59 380.16 56.33 o 6 20 0 827.95 726.99 154.84 o 7 20 0 218.84 147.28 59.14 o 8 20 0 131.97 100.57 93.61 o 1 21 0 1375.96 1384.06 80.78 o 2 21 0 14.28 10.78 40.66 o 3 21 0 646.67 672.22 47.06 o 4 21 0 88.52 92.86 50.96 o 5 21 0 950.48 973.00 62.13 o 6 21 0 230.26 159.89 97.87 o 7 21 0 231.45 169.50 98.48 o 0 22 0 982.94 867.08 95.22 o 1 22 0 33.17 14.26 46.05 o 2 22 0 853.60 803.08 50.81 o 3 22 0 68.20 54.28 47.44 o 4 22 0 654.52 756.94 96.41 o 5 22 0 218.67 200.32 59.45 o 1 23 0 1199.80 1246.91 57.54 o 2 23 0 11.35 32.55 49.89 o 3 23 0 750.37 908.98 71.48 o 4 23 0 153.29 149.43 62.31 o 0 24 0 646.65 639.56 104.42 o 1 24 0 15.99 39.02 66.37 o 2 24 0 794.74 871.11 60.09 o 3 24 0 46.85 57.54 87.06 o 1 25 0 595.13 854.69 119.81 o 2 25 0 133.22 179.24 73.22 o -12 -12 1 470.67 448.68 105.46 o -11 -12 1 182.85 203.55 88.25 o -10 -12 1 249.05 231.02 78.25 o -9 -12 1 1114.93 1254.76 88.43 o 9 -12 1 322.44 278.97 81.32 o 10 -12 1 1004.71 1045.02 96.20 o 11 -12 1 10.62 -38.08 85.34 o -12 -11 1 195.12 155.70 89.55 o -11 -11 1 597.46 563.01 84.94 o -10 -11 1 801.60 911.43 77.69 o -9 -11 1 118.20 91.70 63.92 o -8 -11 1 1851.53 1804.70 85.29 o 8 -11 1 535.41 462.48 71.46 o 10 -11 1 10.12 15.41 72.38 o 11 -11 1 551.60 592.26 95.46 o -12 -10 1 385.44 568.24 105.19 o -11 -10 1 391.49 428.11 91.66 o -10 -10 1 228.53 217.74 78.91 o -9 -10 1 1157.37 1319.95 82.20 o -8 -10 1 209.92 199.67 58.79 o -7 -10 1 3183.83 3083.92 96.47 o 6 -10 1 1950.40 2110.59 85.48 o 7 -10 1 1052.90 1039.06 72.15 o 8 -10 1 3180.48 2930.44 103.22 o 9 -10 1 477.69 347.45 71.39 o 11 -10 1 34.53 23.53 88.79 o -12 -9 1 179.76 168.95 87.64 o -11 -9 1 400.73 406.78 83.50 o -10 -9 1 877.45 816.09 79.53 o -9 -9 1 51.43 11.34 61.22 o -8 -9 1 1493.22 1589.17 79.39 o -7 -9 1 721.27 759.39 63.00 o -6 -9 1 4245.59 4061.81 101.16 o 5 -9 1 3664.48 3635.64 97.96 o 6 -9 1 345.38 386.17 56.36 o 7 -9 1 1991.08 2162.35 86.23 o 8 -9 1 588.71 513.62 71.44 o 9 -9 1 1549.36 1487.48 88.03 o 10 -9 1 122.08 98.82 77.06 o 11 -9 1 905.20 786.02 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