#------------------------------------------------------------------------------ #$Date: 2016-04-06 16:49:16 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181889 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/89/2238998.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_2238998 _cell_angle_alpha 87.203 _cell_angle_beta 79.389 _cell_angle_gamma 73.929 _cell_length_a 8.7481 _cell_length_b 10.7677 _cell_length_c 14.4789 _exptl_crystal_F_000 684.00 _reflns_d_resolution_high 0.8098 _cod_data_source_file tk5286Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' [PdBr2(dppb)]' _shelx_refln_list_code 4 _shelx_f_calc_maximum 216.86 _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, -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 11679.36 11243.59 99.39 o 2 0 0 1567.81 1421.15 52.24 o 3 0 0 1268.35 1391.81 44.94 o 4 0 0 1869.34 1933.22 76.21 o 5 0 0 197.45 222.15 27.26 o 6 0 0 624.37 486.46 102.17 o 7 0 0 3122.12 3152.89 100.84 o 8 0 0 3460.51 3562.12 194.44 o 9 0 0 818.02 728.97 95.92 o 10 0 0 1.36 21.73 33.71 o -9 1 0 230.83 149.58 59.53 o -8 1 0 4090.64 4039.76 213.63 o -7 1 0 4086.18 4115.98 200.79 o -6 1 0 1261.20 1229.34 58.78 o -5 1 0 154.80 151.10 29.88 o -4 1 0 6813.06 7285.73 257.43 o -3 1 0 11383.79 11828.51 237.77 o -2 1 0 3889.97 3820.95 133.52 o -1 1 0 117.00 166.53 20.29 o 0 1 0 5494.31 5760.57 42.58 o 1 1 0 12303.57 13958.62 101.90 o 2 1 0 1871.22 1683.89 40.64 o 3 1 0 18601.03 19288.97 176.37 o 4 1 0 6498.16 6106.92 106.87 o 5 1 0 9768.35 9520.78 243.44 o 6 1 0 4816.08 4905.00 117.38 o 7 1 0 10.71 8.14 18.52 o 8 1 0 57.87 33.31 39.50 o 9 1 0 205.36 207.86 58.61 o 10 1 0 39.26 102.08 52.99 o -8 2 0 1.41 81.60 42.41 o -7 2 0 919.56 901.92 102.46 o -6 2 0 68.81 73.87 37.98 o -5 2 0 360.20 430.95 33.21 o -4 2 0 1859.56 1583.06 106.50 o -3 2 0 19046.45 18172.03 218.06 o -2 2 0 22972.99 23913.74 223.70 o -1 2 0 1167.91 1392.54 44.46 o 0 2 0 234.81 302.14 20.41 o 1 2 0 4527.88 5389.30 58.08 o 2 2 0 112.94 222.26 34.07 o 3 2 0 1323.72 1558.41 75.03 o 4 2 0 213.47 236.40 26.20 o 5 2 0 1333.87 1597.40 62.81 o 6 2 0 81.31 85.90 25.19 o 7 2 0 26.97 50.50 22.18 o 8 2 0 22.20 71.28 26.00 o 9 2 0 82.73 21.25 31.49 o 10 2 0 11.89 66.26 33.66 o -8 3 0 1.77 -13.22 27.94 o -7 3 0 573.98 456.92 89.34 o -6 3 0 1697.54 1830.97 142.32 o -5 3 0 2713.45 2702.20 119.22 o -4 3 0 5416.63 5825.24 142.72 o -3 3 0 1975.92 1842.87 73.01 o -2 3 0 25.41 53.58 17.13 o -1 3 0 1908.26 1771.03 38.95 o 0 3 0 4180.64 3981.98 62.73 o 1 3 0 32.76 60.22 8.29 o 2 3 0 185.62 186.67 15.87 o 3 3 0 5943.20 6310.89 93.16 o 4 3 0 6532.18 6710.99 112.93 o 5 3 0 9283.09 9290.30 149.27 o 6 3 0 4809.84 4711.71 116.72 o 7 3 0 885.81 835.11 57.42 o 8 3 0 443.43 469.90 47.96 o 9 3 0 415.61 418.27 45.46 o 10 3 0 1625.36 1776.06 141.55 o -8 4 0 1.76 -11.11 32.36 o -7 4 0 688.71 676.13 96.50 o -6 4 0 4.78 60.92 45.63 o -5 4 0 100.12 117.32 53.18 o -4 4 0 118.14 105.29 33.12 o -3 4 0 91.70 117.58 27.31 o -2 4 0 929.30 1089.17 38.90 o -1 4 0 104.96 172.26 17.89 o 0 4 0 1.67 17.48 8.44 o 1 4 0 8710.94 8594.51 83.93 o 2 4 0 31360.75 33756.25 277.70 o 3 4 0 9454.11 8814.71 111.52 o 4 4 0 36.52 25.97 13.13 o 5 4 0 276.48 382.38 33.74 o 6 4 0 403.32 454.17 40.98 o 7 4 0 166.47 122.80 41.01 o 8 4 0 534.40 631.60 62.07 o 9 4 0 2202.19 2506.80 136.02 o 10 4 0 2856.17 2957.63 178.53 o -8 5 0 0.66 11.78 39.28 o -7 5 0 312.13 319.22 79.72 o -6 5 0 2092.13 2311.60 168.34 o -5 5 0 2061.72 2282.07 112.20 o -4 5 0 430.36 284.31 46.03 o -3 5 0 1443.39 1234.28 67.77 o -2 5 0 617.63 683.63 33.55 o -1 5 0 3304.40 3208.80 64.91 o 0 5 0 507.26 373.23 27.14 o 1 5 0 0.63 27.89 8.86 o 2 5 0 7283.20 7281.84 96.24 o 3 5 0 13982.31 13484.97 144.56 o 4 5 0 890.14 967.09 43.05 o 5 5 0 1032.64 1125.11 51.25 o 6 5 0 2247.93 2367.32 95.42 o 7 5 0 4896.70 4913.56 130.42 o 8 5 0 2138.24 2253.75 96.00 o 9 5 0 0.14 25.73 21.76 o 10 5 0 182.46 155.69 58.61 o -7 6 0 1034.76 1072.57 124.05 o -6 6 0 276.65 445.91 93.33 o -5 6 0 402.02 394.58 71.71 o -4 6 0 404.01 436.39 60.78 o -3 6 0 109.36 121.51 32.16 o -2 6 0 79.52 32.56 14.43 o -1 6 0 14298.76 14283.29 152.04 o 0 6 0 23066.70 22661.70 188.22 o 1 6 0 4825.68 4373.07 73.51 o 2 6 0 454.83 429.53 23.35 o 3 6 0 207.86 218.30 15.65 o 4 6 0 1095.37 1117.13 45.41 o 5 6 0 6.70 -2.85 12.87 o 6 6 0 1100.83 1119.68 118.81 o 7 6 0 1342.91 1273.06 67.70 o 8 6 0 2986.37 2642.40 158.05 o 9 6 0 580.32 692.33 90.92 o 10 6 0 148.46 171.99 61.02 o -7 7 0 1058.12 1049.78 131.26 o -6 7 0 288.23 287.05 86.21 o -5 7 0 197.51 217.04 48.89 o -4 7 0 2766.72 2766.70 156.77 o -3 7 0 8199.16 8846.20 199.04 o -2 7 0 1163.96 1135.06 49.66 o -1 7 0 488.47 505.38 33.78 o 0 7 0 5376.98 5249.78 93.56 o 1 7 0 2800.04 2997.95 68.39 o 2 7 0 1754.06 1755.18 48.60 o 3 7 0 1238.39 1102.44 44.64 o 4 7 0 5339.81 5468.04 192.18 o 5 7 0 5573.07 5603.35 204.25 o 6 7 0 2481.17 2573.88 150.98 o 7 7 0 1005.60 1039.39 111.12 o 8 7 0 161.48 232.53 67.70 o 9 7 0 10.93 -16.59 49.77 o 10 7 0 10.37 26.54 54.48 o -6 8 0 149.74 73.08 51.69 o -5 8 0 14.85 58.63 52.10 o -4 8 0 1140.24 1288.27 88.21 o -3 8 0 3636.47 3873.03 141.62 o -2 8 0 5051.75 4874.11 105.24 o -1 8 0 9.01 9.02 14.71 o 0 8 0 38.61 38.70 21.30 o 1 8 0 1218.23 1287.29 48.63 o 2 8 0 166.03 204.66 31.27 o 3 8 0 38.50 19.80 10.06 o 4 8 0 212.61 119.77 50.20 o 5 8 0 66.95 104.39 50.34 o 6 8 0 325.92 356.34 76.93 o 7 8 0 7.08 -18.80 38.18 o 8 8 0 0.93 -31.06 40.29 o 9 8 0 11.18 20.39 48.23 o -5 9 0 536.59 529.04 74.64 o -4 9 0 819.77 942.35 81.48 o -3 9 0 195.10 189.79 45.77 o -2 9 0 8.94 17.91 29.16 o -1 9 0 272.54 256.00 32.00 o 0 9 0 675.37 608.93 41.64 o 1 9 0 133.74 145.97 24.74 o 2 9 0 193.00 171.77 34.75 o 3 9 0 699.87 732.72 55.28 o 4 9 0 1917.09 1899.60 95.64 o 5 9 0 4625.07 4835.43 210.46 o 6 9 0 922.90 907.45 103.23 o 7 9 0 6.06 5.19 43.18 o 8 9 0 0.41 18.90 49.72 o 9 9 0 485.95 490.34 100.64 o -4 10 0 34.32 85.39 34.80 o -3 10 0 88.07 34.71 30.87 o -2 10 0 51.36 31.41 24.49 o -1 10 0 6.02 -1.85 15.99 o 0 10 0 139.18 108.64 29.01 o 1 10 0 1949.04 1990.13 134.70 o 2 10 0 6337.20 6500.42 158.00 o 3 10 0 1564.33 1764.72 85.81 o 4 10 0 93.68 103.19 30.74 o 5 10 0 622.16 407.64 49.65 o 6 10 0 434.76 418.51 86.40 o 7 10 0 22.48 -23.80 43.95 o 8 10 0 868.18 1005.88 119.92 o -3 11 0 9.02 139.29 66.21 o -2 11 0 459.41 430.67 91.84 o -1 11 0 404.56 282.77 72.12 o 0 11 0 302.12 374.56 51.24 o 1 11 0 27.37 7.04 17.97 o 2 11 0 3319.07 3440.14 121.29 o 3 11 0 2924.84 2996.00 112.87 o 4 11 0 1.62 4.02 20.73 o 5 11 0 249.76 196.42 61.83 o 6 11 0 1139.53 1129.06 123.38 o 8 11 0 689.65 842.50 122.61 o -1 12 0 2678.99 3292.57 198.68 o 0 12 0 3013.96 3682.61 200.26 o 1 12 0 486.08 575.12 55.33 o 2 12 0 11.22 43.72 33.99 o 3 12 0 1163.11 1139.40 111.89 o 4 12 0 141.22 189.11 64.48 o 5 12 0 115.62 155.74 59.57 o 6 12 0 107.91 -24.04 39.81 o 2 13 0 250.05 365.38 72.89 o 3 13 0 454.66 542.22 82.70 o 4 13 0 749.03 790.52 101.21 o -4 -13 1 750.25 716.14 96.89 o -3 -13 1 153.88 152.95 58.18 o -2 -13 1 50.99 64.95 33.33 o -1 -13 1 21.60 105.59 42.79 o -5 -12 1 218.03 176.08 64.48 o -4 -12 1 127.30 208.82 64.81 o -3 -12 1 8.57 23.97 24.29 o -2 -12 1 161.17 39.08 26.35 o -1 -12 1 10.95 31.10 23.31 o 0 -12 1 51.99 65.25 37.46 o 1 -12 1 2.17 -31.11 31.11 o -7 -11 1 43.84 -5.53 41.25 o -6 -11 1 124.20 243.54 70.78 o -5 -11 1 418.70 463.59 59.65 o -4 -11 1 25.21 28.77 23.45 o -3 -11 1 100.09 64.60 28.51 o -2 -11 1 206.44 240.45 42.03 o -1 -11 1 975.06 960.01 112.99 o 0 -11 1 816.50 945.93 64.95 o 1 -11 1 2302.77 2687.50 173.14 o 2 -11 1 756.80 766.62 101.21 o 3 -11 1 28.00 18.08 44.14 o -8 -10 1 114.06 93.18 53.28 o -7 -10 1 529.66 471.54 97.75 o -6 -10 1 347.63 464.04 92.32 o -5 -10 1 84.47 97.46 49.33 o -4 -10 1 138.07 68.17 31.95 o -3 -10 1 3835.55 3733.03 123.09 o -2 -10 1 3664.39 3790.71 122.51 o -1 -10 1 1245.99 1136.05 132.08 o 0 -10 1 30.25 23.40 19.34 o 1 -10 1 51.64 28.56 34.43 o 2 -10 1 1586.69 1677.68 93.02 o 3 -10 1 35.76 43.78 31.49 o 4 -10 1 510.22 598.08 66.56 o -9 -9 1 393.20 489.62 100.59 o -8 -9 1 1090.74 1421.74 139.58 o -7 -9 1 144.28 200.45 65.78 o -6 -9 1 1708.74 1554.06 129.44 o -5 -9 1 620.45 497.51 87.08 o -4 -9 1 6.82 33.51 38.99 o -3 -9 1 1351.27 1404.89 97.25 o -2 -9 1 7202.56 7377.25 160.48 o -1 -9 1 1824.21 1661.91 90.27 o 0 -9 1 175.27 225.68 29.56 o 1 -9 1 890.53 860.00 47.16 o 2 -9 1 2778.60 2840.00 116.04 o 3 -9 1 3499.29 3658.15 138.44 o 4 -9 1 197.67 240.35 51.69 o 5 -9 1 312.30 247.77 54.02 o -9 -8 1 238.60 353.88 86.07 o -8 -8 1 286.99 337.92 79.38 o -7 -8 1 112.02 48.23 41.06 o -6 -8 1 1530.56 1438.23 122.47 o -5 -8 1 12066.51 11976.10 317.53 o -4 -8 1 4814.26 4750.51 191.66 o -3 -8 1 1475.03 1329.50 67.34 o -2 -8 1 19.03 18.91 15.23 o -1 -8 1 515.17 568.51 33.66 o 0 -8 1 388.30 367.84 31.61 o 1 -8 1 773.29 677.29 39.70 o 2 -8 1 382.32 383.45 35.05 o 3 -8 1 4486.09 4553.51 150.03 o 4 -8 1 1206.28 1226.46 85.65 o 5 -8 1 49.76 65.87 35.36 o 6 -8 1 11.56 -16.69 24.47 o -10 -7 1 456.76 575.88 106.07 o -9 -7 1 820.65 794.12 104.87 o -8 -7 1 1528.20 1784.14 137.23 o -7 -7 1 1941.23 2005.65 140.98 o -6 -7 1 176.13 229.40 63.85 o -5 -7 1 1368.60 1278.74 102.66 o -4 -7 1 3930.95 3523.17 156.80 o -3 -7 1 20.30 64.93 11.30 o -2 -7 1 478.89 352.05 31.49 o -1 -7 1 1331.24 1243.20 42.87 o 0 -7 1 7396.46 7520.34 190.57 o 1 -7 1 4892.96 4879.44 93.31 o 2 -7 1 614.79 611.76 37.70 o 3 -7 1 1449.09 1373.85 81.53 o 4 -7 1 152.78 181.52 49.96 o 5 -7 1 105.36 89.37 54.24 o 6 -7 1 285.05 312.60 79.12 o 7 -7 1 151.32 130.88 57.17 o -10 -6 1 84.49 41.59 42.65 o -9 -6 1 14.44 5.24 37.12 o -8 -6 1 3251.53 3538.36 186.13 o -7 -6 1 5099.46 5393.28 217.04 o -6 -6 1 1042.29 969.82 93.90 o -5 -6 1 281.81 331.49 29.74 o -4 -6 1 86.15 95.28 22.21 o -3 -6 1 14.64 -5.41 6.31 o -2 -6 1 85.22 43.56 11.25 o -1 -6 1 611.90 679.90 31.08 o 0 -6 1 247.43 293.01 24.19 o 1 -6 1 624.10 593.41 43.13 o 2 -6 1 155.61 147.29 21.55 o 3 -6 1 242.47 201.31 38.37 o 4 -6 1 686.73 782.64 66.40 o 5 -6 1 15.09 -13.68 30.51 o 6 -6 1 582.59 664.74 95.39 o 7 -6 1 1302.39 1223.21 128.28 o -10 -5 1 472.77 504.43 89.34 o -9 -5 1 1183.90 1058.53 105.44 o -8 -5 1 342.07 309.33 44.76 o -7 -5 1 2.42 -1.59 19.49 o -6 -5 1 152.15 120.42 25.81 o -5 -5 1 1070.57 922.33 47.19 o -4 -5 1 269.57 227.52 22.61 o -3 -5 1 39.74 34.20 9.86 o -2 -5 1 393.35 285.99 50.32 o -1 -5 1 2955.96 2913.23 65.08 o 0 -5 1 12697.09 12761.37 125.23 o 1 -5 1 13821.49 13556.01 134.99 o 2 -5 1 1519.68 1300.41 42.94 o 3 -5 1 94.07 61.75 25.37 o 4 -5 1 100.30 157.28 37.06 o 5 -5 1 5087.48 4993.61 184.47 o 6 -5 1 59.70 81.16 49.38 o 7 -5 1 1189.06 1357.74 130.64 o 8 -5 1 1242.26 1358.61 138.67 o -10 -4 1 174.03 142.18 52.60 o -9 -4 1 10.90 31.23 22.16 o -8 -4 1 353.35 401.10 55.85 o -7 -4 1 959.34 902.81 58.99 o -6 -4 1 288.47 318.55 36.95 o -5 -4 1 1792.09 1809.62 93.21 o -4 -4 1 3605.48 3927.89 146.12 o -3 -4 1 11665.94 11334.40 121.53 o -2 -4 1 9508.90 8806.34 181.37 o -1 -4 1 2568.61 2606.42 99.75 o 0 -4 1 352.12 367.74 20.38 o 1 -4 1 2061.16 2020.61 45.88 o 2 -4 1 1924.33 1955.70 47.42 o 3 -4 1 280.35 244.19 35.86 o 4 -4 1 3658.40 3686.00 118.96 o 5 -4 1 11541.30 11650.34 230.19 o 6 -4 1 8945.58 9342.26 311.72 o 7 -4 1 200.78 222.81 69.62 o 8 -4 1 534.67 493.66 101.89 o -10 -3 1 891.36 1176.67 116.50 o -9 -3 1 897.12 1070.27 83.57 o -8 -3 1 944.58 922.26 64.05 o -7 -3 1 133.78 139.59 52.84 o -6 -3 1 1318.79 1321.84 64.47 o -5 -3 1 4284.45 4519.88 105.00 o -4 -3 1 653.65 896.53 44.11 o -3 -3 1 17508.41 18204.76 356.84 o -2 -3 1 20985.94 21469.62 234.52 o -1 -3 1 10297.93 10164.72 92.26 o 0 -3 1 2317.40 2718.47 43.18 o 1 -3 1 701.59 682.77 24.04 o 2 -3 1 17231.82 17085.62 132.04 o 3 -3 1 9292.00 9588.14 191.22 o 4 -3 1 26.78 12.05 18.63 o 5 -3 1 992.86 1037.55 40.01 o 6 -3 1 693.24 695.36 88.47 o 7 -3 1 213.10 174.73 59.09 o 8 -3 1 659.00 756.67 100.73 o 9 -3 1 220.19 0.24 28.66 o -10 -2 1 477.69 303.45 72.60 o -9 -2 1 363.43 318.99 46.07 o -8 -2 1 120.44 130.61 32.31 o -7 -2 1 12.46 10.22 18.20 o -6 -2 1 6968.81 7035.63 247.33 o -5 -2 1 17543.90 17288.23 212.35 o -4 -2 1 2842.82 2068.58 83.35 o -3 -2 1 3409.01 3479.72 71.30 o -2 -2 1 19776.59 23035.33 545.54 o -1 -2 1 51.19 63.85 17.55 o 0 -2 1 29.31 138.81 10.54 o 2 -2 1 8738.38 9108.11 129.64 o 3 -2 1 24458.36 25598.01 495.17 o 4 -2 1 4195.21 4256.83 70.91 o 5 -2 1 1100.97 868.65 70.03 o 6 -2 1 175.70 163.00 54.53 o 7 -2 1 158.68 87.32 44.00 o 8 -2 1 279.57 228.87 67.84 o 9 -2 1 64.87 78.28 47.55 o -10 -1 1 48.21 -6.83 31.49 o -9 -1 1 358.63 370.71 78.81 o -8 -1 1 1990.61 1889.56 87.40 o -7 -1 1 2063.13 2079.13 85.60 o -6 -1 1 333.02 341.01 38.00 o -5 -1 1 7235.20 7672.62 139.74 o -4 -1 1 1908.63 1616.85 59.27 o -3 -1 1 586.28 430.23 28.77 o -2 -1 1 2976.39 2981.13 57.40 o -1 -1 1 2260.37 1965.32 32.71 o 0 -1 1 11885.61 12254.62 90.50 o 1 -1 1 1463.09 1322.40 40.56 o 2 -1 1 5830.97 6035.08 84.36 o 3 -1 1 7282.01 7680.19 109.53 o 4 -1 1 313.40 534.08 31.14 o 5 -1 1 1155.28 947.02 43.84 o 6 -1 1 661.11 584.06 39.34 o 7 -1 1 107.81 64.77 44.76 o 8 -1 1 148.62 266.42 72.08 o 9 -1 1 1010.88 989.72 116.50 o -10 0 1 288.61 279.69 70.73 o -9 0 1 202.64 266.62 71.98 o -8 0 1 2452.31 2475.12 162.23 o -7 0 1 5602.50 5983.34 176.27 o -6 0 1 2026.71 1938.85 114.94 o -5 0 1 119.86 61.34 19.13 o -4 0 1 776.19 763.05 46.42 o -3 0 1 148.69 263.87 57.10 o -1 0 1 6180.33 7471.43 107.51 o 0 0 1 17.75 1.97 2.55 o 1 0 1 7393.12 9010.63 61.97 o 2 0 1 8855.32 10355.96 81.87 o 3 0 1 161.44 180.18 18.48 o 4 0 1 4168.62 4541.65 169.03 o 5 0 1 171.59 187.15 25.68 o 6 0 1 1613.97 1560.55 78.59 o 7 0 1 5833.05 5994.83 163.48 o 8 0 1 4333.60 4536.02 218.53 o 9 0 1 663.47 786.29 101.02 o -9 1 1 999.54 1073.63 118.71 o -8 1 1 7.65 -27.36 27.94 o -7 1 1 314.72 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