#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/15/2011577.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_2011577_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 110.643 _cell_angle_gamma 90.000 _cell_length_a 10.9465 _cell_length_b 18.9720 _cell_length_c 11.0469 _exptl_crystal_F_000 868.00 _reflns_d_resolution_high 0.7408 _[local]_cod_data_source_file sk1415Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' extd6 in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 214.39 _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 2 -24 0 1088.80 1065.73 91.11 o 3 -24 0 52.03 168.08 61.42 o 2 -23 0 11.92 59.98 37.25 o 3 -23 0 988.04 1118.08 174.96 o 4 -23 0 167.73 243.67 56.15 o 1 -22 0 34.87 57.45 30.26 o 2 -22 0 1005.51 1000.91 138.92 o 3 -22 0 53.52 93.22 38.38 o 4 -22 0 946.45 928.91 60.94 o 5 -22 0 220.30 242.54 38.69 o 1 -21 0 1803.57 1726.50 75.92 o 2 -21 0 15.11 61.60 35.18 o 3 -21 0 920.05 948.90 241.35 o 4 -21 0 85.32 98.04 47.62 o 5 -21 0 1326.10 1335.91 106.36 o 6 -21 0 289.24 321.24 67.29 o 0 -20 0 1487.84 1523.27 73.93 o 1 -20 0 6.09 24.98 28.59 o 2 -20 0 1603.89 1582.29 72.40 o 3 -20 0 35.10 63.95 36.08 o 4 -20 0 1565.95 1511.45 95.63 o 5 -20 0 315.84 283.59 85.92 o 6 -20 0 1110.16 1037.55 100.94 o 7 -20 0 232.98 257.79 41.22 o 1 -19 0 3021.83 2958.28 91.87 o 2 -19 0 29.92 74.28 24.89 o 3 -19 0 2308.44 2334.68 115.04 o 4 -19 0 399.32 445.41 73.60 o 5 -19 0 1887.40 1867.81 88.60 o 6 -19 0 286.57 327.47 42.08 o 7 -19 0 627.57 652.85 57.73 o 8 -19 0 283.14 305.95 41.72 o 9 -19 0 222.65 282.36 41.40 o 0 -18 0 2648.56 2580.79 85.09 o 1 -18 0 230.26 311.67 29.09 o 2 -18 0 1982.62 1957.55 72.99 o 3 -18 0 103.09 146.21 213.77 o 4 -18 0 2351.06 2347.12 114.59 o 5 -18 0 580.05 636.23 36.86 o 6 -18 0 1181.74 1097.46 57.09 o 7 -18 0 127.21 152.70 24.30 o 8 -18 0 259.37 277.03 57.16 o 9 -18 0 263.86 241.42 41.36 o 1 -17 0 4341.93 4338.68 78.27 o 2 -17 0 161.42 151.67 33.69 o 3 -17 0 1340.49 1384.60 69.40 o 4 -17 0 499.80 530.54 39.15 o 5 -17 0 2345.24 2311.84 91.74 o 6 -17 0 204.91 245.19 29.49 o 7 -17 0 604.35 662.11 42.20 o 8 -17 0 599.94 583.42 40.80 o 9 -17 0 468.97 514.30 37.81 o 10 -17 0 425.78 551.26 58.95 o 0 -16 0 4188.61 4081.30 116.99 o 1 -16 0 32.23 72.92 23.00 o 2 -16 0 2693.72 2723.41 102.56 o 3 -16 0 356.82 400.02 33.47 o 4 -16 0 2008.41 2064.63 66.95 o 5 -16 0 819.13 862.19 56.24 o 6 -16 0 1295.51 1224.93 50.65 o 7 -16 0 474.65 521.49 34.47 o 8 -16 0 589.50 609.27 40.65 o 9 -16 0 623.23 643.06 41.88 o 10 -16 0 300.26 335.94 44.11 o 1 -15 0 4109.34 4076.10 81.14 o 2 -15 0 228.00 281.96 21.64 o 3 -15 0 2327.21 2266.68 64.13 o 4 -15 0 1249.93 1304.53 52.92 o 5 -15 0 1749.01 1770.87 60.68 o 6 -15 0 679.30 708.55 36.74 o 7 -15 0 1389.06 1290.67 63.19 o 8 -15 0 930.16 969.01 51.44 o 9 -15 0 633.14 676.87 41.36 o 10 -15 0 521.70 576.73 39.90 o 0 -14 0 5391.16 5471.12 136.00 o 1 -14 0 231.39 293.77 22.66 o 2 -14 0 3310.24 3434.32 72.77 o 3 -14 0 56.11 86.41 21.92 o 4 -14 0 1809.46 1804.26 64.44 o 5 -14 0 1173.31 1224.98 47.38 o 6 -14 0 2569.96 2383.78 75.44 o 7 -14 0 1237.22 1212.52 51.72 o 8 -14 0 1280.92 1255.21 58.97 o 9 -14 0 1055.72 1113.21 54.64 o 10 -14 0 591.14 613.31 40.61 o 11 -14 0 404.14 470.61 37.60 o 1 -13 0 4353.95 4335.29 129.74 o 2 -13 0 806.81 875.85 46.36 o 3 -13 0 1298.37 1266.64 32.86 o 4 -13 0 373.60 383.04 35.46 o 5 -13 0 4319.19 4193.86 100.77 o 6 -13 0 1749.64 1759.93 62.67 o 7 -13 0 1286.95 1368.77 71.79 o 8 -13 0 710.32 704.09 43.08 o 9 -13 0 997.29 872.71 48.17 o 10 -13 0 609.34 660.30 42.86 o 11 -13 0 112.92 209.26 27.95 o 0 -12 0 6093.83 6307.72 119.54 o 1 -12 0 413.44 436.85 29.40 o 2 -12 0 5023.13 4894.40 96.52 o 3 -12 0 319.31 351.71 20.71 o 4 -12 0 3655.13 3694.37 81.43 o 5 -12 0 839.30 900.72 44.06 o 6 -12 0 2856.77 2894.72 86.93 o 7 -12 0 3292.64 3082.41 86.76 o 8 -12 0 1587.26 1533.50 67.28 o 9 -12 0 836.42 823.40 53.76 o 10 -12 0 403.76 478.01 37.97 o 11 -12 0 743.51 805.96 47.60 o 12 -12 0 192.15 401.60 46.63 o 1 -11 0 5269.85 5489.86 121.63 o 2 -11 0 432.86 481.32 30.33 o 3 -11 0 4683.00 4667.13 72.16 o 4 -11 0 915.16 892.94 37.41 o 5 -11 0 2343.17 2308.01 89.36 o 6 -11 0 1846.66 1909.63 62.63 o 7 -11 0 1718.73 1763.73 58.05 o 8 -11 0 1139.96 1115.69 53.63 o 9 -11 0 1056.27 1099.76 53.06 o 10 -11 0 978.46 1017.90 53.29 o 11 -11 0 71.32 163.94 52.22 o 12 -11 0 682.25 695.43 63.46 o 0 -10 0 1136.25 1096.17 34.48 o 1 -10 0 283.30 337.73 17.26 o 2 -10 0 7767.35 7849.85 102.95 o 3 -10 0 795.11 844.52 36.70 o 4 -10 0 3663.83 3641.06 68.54 o 5 -10 0 1838.71 1776.27 52.99 o 6 -10 0 1871.32 1767.47 56.28 o 7 -10 0 1704.76 1652.09 56.08 o 8 -10 0 1308.85 1301.49 58.77 o 9 -10 0 1036.77 1055.79 51.49 o 10 -10 0 583.13 620.58 39.52 o 11 -10 0 1217.47 1243.61 61.57 o 12 -10 0 206.73 268.07 52.31 o 1 -9 0 8405.41 8526.11 199.95 o 2 -9 0 1275.20 1335.45 28.83 o 3 -9 0 4925.11 4819.18 79.86 o 4 -9 0 379.00 376.22 30.33 o 5 -9 0 3650.25 3518.18 84.66 o 6 -9 0 2432.60 2317.06 64.14 o 7 -9 0 1188.25 1117.50 47.79 o 8 -9 0 1571.71 1663.12 70.14 o 9 -9 0 1420.62 1508.14 64.73 o 10 -9 0 1365.31 1424.87 63.75 o 11 -9 0 329.64 388.73 33.01 o 12 -9 0 800.28 777.80 70.90 o 0 -8 0 14129.04 15109.83 127.76 o 1 -8 0 3148.39 3478.51 61.86 o 2 -8 0 5329.72 5284.46 96.21 o 3 -8 0 798.27 781.17 25.54 o 4 -8 0 6981.28 6944.00 106.43 o 5 -8 0 1567.01 1567.86 59.94 o 6 -8 0 2378.99 2275.19 61.47 o 7 -8 0 2079.80 2201.02 65.25 o 8 -8 0 1704.74 1781.50 71.76 o 9 -8 0 1512.21 1630.00 67.44 o 10 -8 0 846.82 949.07 49.99 o 11 -8 0 1374.26 1379.05 84.30 o 12 -8 0 135.37 206.28 45.91 o 1 -7 0 8157.64 8316.97 105.21 o 2 -7 0 1182.12 1223.20 26.80 o 3 -7 0 19671.17 20327.21 258.02 o 4 -7 0 371.70 358.38 32.42 o 5 -7 0 5889.94 5995.58 102.00 o 6 -7 0 2275.10 2321.57 69.21 o 7 -7 0 1362.67 1409.62 48.07 o 8 -7 0 2162.38 2248.65 92.38 o 9 -7 0 1608.54 1606.28 67.72 o 10 -7 0 1775.79 1768.59 73.62 o 11 -7 0 735.06 809.59 46.58 o 12 -7 0 1131.65 1119.96 84.75 o 0 -6 0 2925.01 2794.38 58.40 o 1 -6 0 35.31 52.19 13.37 o 2 -6 0 7017.47 6933.64 116.55 o 3 -6 0 1217.86 1173.43 40.48 o 4 -6 0 12067.87 12391.89 131.66 o 5 -6 0 130.06 147.67 22.44 o 6 -6 0 4245.91 4343.23 107.17 o 7 -6 0 1979.11 2013.74 57.12 o 8 -6 0 2048.05 2006.74 75.97 o 9 -6 0 1578.46 1667.94 66.66 o 10 -6 0 1340.15 1379.90 96.15 o 11 -6 0 1203.12 1189.54 83.18 o 12 -6 0 145.96 163.44 44.60 o 1 -5 0 3086.74 2956.33 35.85 o 2 -5 0 1449.04 1459.44 33.35 o 3 -5 0 15115.09 14564.40 193.07 o 4 -5 0 63.23 151.62 23.83 o 5 -5 0 9894.09 10334.67 123.60 o 6 -5 0 3296.60 3440.89 64.71 o 7 -5 0 2065.56 2102.63 52.48 o 8 -5 0 1380.11 1382.84 45.16 o 9 -5 0 1545.80 1518.47 63.40 o 10 -5 0 2186.43 2149.73 97.78 o 11 -5 0 541.18 585.06 56.11 o 12 -5 0 739.60 814.46 70.99 o 1 -4 0 3237.57 3388.50 44.38 o 2 -4 0 5840.72 5746.76 70.01 o 3 -4 0 1784.49 2018.48 85.43 o 4 -4 0 22681.71 22534.76 238.86 o 5 -4 0 332.52 318.25 19.31 o 6 -4 0 6138.79 6194.94 112.65 o 7 -4 0 3430.31 3403.85 71.84 o 8 -4 0 1245.47 1294.32 42.55 o 9 -4 0 1081.94 1134.77 52.98 o 10 -4 0 1188.75 1208.56 55.73 o 11 -4 0 1600.72 1601.55 100.95 o 12 -4 0 93.24 165.29 42.12 o 1 -3 0 5291.95 5083.67 173.25 o 2 -3 0 164.05 189.41 15.65 o 3 -3 0 5545.60 5534.97 120.10 o 4 -3 0 3822.08 3903.98 59.51 o 5 -3 0 6393.27 6006.91 173.61 o 6 -3 0 2183.07 2259.71 59.62 o 7 -3 0 4236.89 4228.33 80.03 o 8 -3 0 1366.08 1393.91 43.36 o 9 -3 0 798.18 882.70 33.53 o 10 -3 0 1750.90 1706.37 100.87 o 11 -3 0 336.00 408.34 50.51 o 12 -3 0 576.13 631.10 60.03 o 13 -3 0 72.57 141.97 42.53 o 1 -2 0 530.69 503.47 18.53 o 2 -2 0 31673.69 32144.39 500.35 o 3 -2 0 1123.84 1113.09 51.02 o 4 -2 0 5777.30 5596.69 71.32 o 5 -2 0 2079.42 2133.42 65.65 o 6 -2 0 6324.31 6247.38 88.36 o 7 -2 0 889.36 932.16 29.72 o 8 -2 0 2611.19 2643.21 70.58 o 9 -2 0 1338.84 1382.21 44.35 o 10 -2 0 1007.41 1005.54 75.73 o 11 -2 0 1499.69 1541.53 95.90 o 12 -2 0 138.53 176.74 40.77 o 13 -2 0 734.61 878.23 76.04 o 2 -1 0 1504.92 1520.98 41.77 o 3 -1 0 5099.35 4968.79 80.40 o 4 -1 0 2180.43 2193.88 39.85 o 5 -1 0 3695.59 3749.61 58.46 o 6 -1 0 2285.67 2330.10 48.08 o 7 -1 0 3651.12 3801.32 66.35 o 8 -1 0 528.52 607.48 27.29 o 9 -1 0 930.89 927.10 63.33 o 10 -1 0 1297.16 1249.39 82.46 o 11 -1 0 558.77 554.80 53.72 o 12 -1 0 842.96 918.03 74.56 o 13 -1 0 108.69 207.05 46.81 o 1 0 0 30.16 28.20 3.82 o 2 0 0 3266.61 3375.69 97.06 o 3 0 0 117.25 115.00 11.39 o 4 0 0 13133.94 12979.74 177.90 o 5 0 0 3070.04 2967.91 51.49 o 6 0 0 5378.22 5392.59 116.19 o 7 0 0 1313.83 1344.77 37.25 o 8 0 0 2674.36 2667.01 74.00 o 9 0 0 1591.48 1621.42 67.22 o 10 0 0 515.36 452.78 45.91 o 11 0 0 1499.62 1549.47 97.30 o 12 0 0 176.91 254.31 41.81 o 13 0 0 936.52 1004.68 78.21 o 2 1 0 1734.80 1834.00 28.03 o 3 1 0 4637.49 4518.71 50.36 o 4 1 0 2584.57 2567.25 51.66 o 5 1 0 3998.56 4231.81 101.76 o 6 1 0 2094.06 2183.87 48.30 o 7 1 0 3496.30 3581.51 63.46 o 8 1 0 693.40 754.27 27.95 o 9 1 0 597.48 694.45 51.37 o 10 1 0 1162.98 1275.43 55.30 o 11 1 0 660.81 668.87 58.05 o 12 1 0 920.84 894.32 70.45 o 13 1 0 91.33 134.30 44.42 o 1 2 0 582.07 572.53 15.78 o 2 2 0 33595.18 33594.04 925.01 o 3 2 0 1312.55 1253.90 33.57 o 4 2 0 6352.42 6072.50 88.16 o 5 2 0 2162.21 2193.47 38.25 o 6 2 0 6068.97 6048.49 73.92 o 7 2 0 977.24 1026.51 30.85 o 8 2 0 2169.99 2207.58 84.31 o 9 2 0 1181.87 1179.77 53.44 o 10 2 0 1134.57 1227.73 52.63 o 11 2 0 1466.33 1422.67 91.12 o 12 2 0 176.07 239.20 46.14 o 13 2 0 770.41 807.60 74.51 o 1 3 0 4611.94 4817.69 148.48 o 2 3 0 212.05 214.55 13.83 o 3 3 0 5573.27 5402.32 92.88 o 4 3 0 4224.56 4323.96 103.99 o 5 3 0 6540.56 6366.37 77.68 o 6 3 0 1994.10 2003.31 43.70 o 7 3 0 3762.20 3696.79 62.18 o 8 3 0 1150.25 1196.90 52.55 o 9 3 0 676.96 803.41 70.09 o 10 3 0 1646.59 1685.00 130.03 o 11 3 0 400.34 546.12 51.78 o 12 3 0 595.66 648.47 61.83 o 13 3 0 100.32 94.75 38.42 o 0 4 0 17047.65 16117.19 653.83 o 1 4 0 3190.24 3298.45 81.19 o 2 4 0 6403.48 6269.21 144.42 o 3 4 0 1993.47 2143.61 54.20 o 4 4 0 24089.30 23783.17 162.28 o 5 4 0 468.45 438.17 23.58 o 6 4 0 5727.32 5873.66 70.82 o 7 4 0 3209.07 3158.64 107.73 o 8 4 0 1245.15 1277.87 52.54 o 9 4 0 1110.05 1223.51 52.31 o 10 4 0 1294.29 1314.34 56.45 o 11 4 0 1608.95 1580.85 97.21 o 12 4 0 119.96 180.17 39.64 o 13 4 0 770.22 765.30 66.98 o 1 5 0 2889.06 2826.84 71.97 o 2 5 0 1499.47 1559.60 41.08 o 3 5 0 15454.06 15660.46 356.54 o 4 5 0 142.69 219.19 12.68 o 5 5 0 9911.08 9903.79 82.85 o 6 5 0 3612.34 3699.92 80.42 o 7 5 0 2251.40 2268.20 77.09 o 8 5 0 1304.63 1326.10 54.94 o 9 5 0 1505.69 1548.49 61.86 o 10 5 0 2083.23 2059.98 79.86 o 11 5 0 597.09 596.70 36.56 o 12 5 0 701.71 734.63 65.08 o 13 5 0 95.69 193.97 46.45 o 0 6 0 2802.62 2677.72 83.79 o 1 6 0 39.89 50.66 7.76 o 2 6 0 6662.38 6888.04 166.31 o 3 6 0 1225.11 1231.75 50.08 o 4 6 0 11545.41 12022.04 288.18 o 5 6 0 237.47 239.62 14.25 o 6 6 0 4698.40 4703.26 115.31 o 7 6 0 1767.61 1767.54 54.54 o 8 6 0 2233.91 1981.55 73.51 o 9 6 0 1566.00 1563.55 64.26 o 10 6 0 1420.18 1427.27 60.70 o 11 6 0 1157.13 1135.55 54.70 o 12 6 0 137.72 203.12 38.51 o 13 6 0 898.80 903.01 73.56 o 1 7 0 7226.99 7239.92 185.53 o 2 7 0 1195.78 1261.75 36.54 o 3 7 0 18776.93 19582.66 465.92 o 4 7 0 487.53 513.99 20.47 o 5 7 0 6203.63 5906.45 66.33 o 6 7 0 2387.31 2481.62 66.96 o 7 7 0 1553.24 1530.01 47.64 o 8 7 0 2260.64 2126.99 79.18 o 9 7 0 1723.31 1717.12 66.75 o 10 7 0 1748.95 1719.92 70.21 o 11 7 0 736.09 795.94 44.26 o 12 7 0 1033.87 1112.50 79.65 o 0 8 0 13745.53 14266.18 417.80 o 1 8 0 3150.45 3399.73 87.21 o 2 8 0 4396.58 4348.53 214.76 o 3 8 0 724.14 705.65 26.28 o 4 8 0 6723.30 6550.84 163.63 o 5 8 0 1680.17 1714.27 48.89 o 6 8 0 2469.99 2373.22 65.23 o 7 8 0 2045.42 2125.76 63.35 o 8 8 0 1870.11 1878.19 70.67 o 9 8 0 1475.95 1515.69 80.97 o 10 8 0 897.27 958.21 48.76 o 11 8 0 1310.95 1280.53 60.41 o 1 9 0 9171.39 9291.84 257.60 o 2 9 0 1302.41 1328.22 41.92 o 3 9 0 4809.70 4663.14 118.68 o 4 9 0 309.90 285.83 17.12 o 5 9 0 3934.20 3904.52 98.15 o 6 9 0 2571.07 2549.06 68.96 o 7 9 0 1413.07 1378.03 42.89 o 8 9 0 1871.30 1846.81 68.83 o 9 9 0 1318.61 1402.75 60.95 o 10 9 0 1354.78 1399.47 61.44 o 11 9 0 377.46 399.50 42.94 o 0 10 0 1403.37 1388.29 69.34 o 1 10 0 299.34 292.16 17.42 o 2 10 0 7712.64 7705.91 188.03 o 3 10 0 781.19 828.41 29.37 o 4 10 0 3549.33 3626.16 95.04 o 5 10 0 1631.56 1604.05 49.98 o 6 10 0 1789.24 1707.08 52.33 o 7 10 0 1671.28 1626.37 76.40 o 8 10 0 1336.97 1334.16 56.80 o 9 10 0 1001.65 978.92 70.63 o 10 10 0 608.70 608.92 53.27 o 11 10 0 1155.84 1137.46 80.96 o 1 11 0 5926.93 6026.50 142.30 o 2 11 0 370.12 378.01 20.24 o 3 11 0 4870.27 4817.18 120.48 o 4 11 0 820.39 858.11 31.71 o 5 11 0 2343.87 2373.74 66.82 o 6 11 0 1919.90 1972.81 58.09 o 7 11 0 1715.09 1751.21 67.90 o 8 11 0 1232.04 1143.15 77.04 o 9 11 0 1117.01 1018.58 73.07 o 10 11 0 979.84 995.86 74.29 o 11 11 0 78.24 156.08 38.33 o 12 11 0 720.40 740.85 62.29 o 0 12 0 6054.66 5966.77 268.66 o 1 12 0 448.02 503.59 23.03 o 2 12 0 5203.09 5380.70 131.65 o 3 12 0 322.84 345.07 19.65 o 4 12 0 3596.39 3512.63 94.71 o 5 12 0 862.09 922.64 33.70 o 6 12 0 2605.97 2640.87 96.12 o 7 12 0 3112.54 2703.40 149.04 o 8 12 0 1680.74 1562.40 94.51 o 9 12 0 886.22 914.80 67.43 o 10 12 0 374.29 484.15 51.05 o 11 12 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