#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/16/2011600.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_2011600_Fobs loop_ _publ_author_name 'O'Keefe, Brendan J.' 'Steel, Peter J.' _publ_section_title ; Cyclometallated compounds. XV. A tetranuclear acetate-bridged cyclopalladated molecular box ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1440 _journal_page_last 1441 _journal_volume 56 _journal_year 2000 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 91.797 _cell_angle_gamma 90.000 _cell_length_a 12.2248 _cell_length_b 15.0525 _cell_length_c 14.1349 _exptl_crystal_F_000 1424.00 _reflns_d_resolution_high 0.8003 _[local]_cod_data_source_file de1153IIsup2.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' 3bo41b in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 466.49 _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+1/2' '-x, -y, -z' 'x, -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 86832.85 68575.88 2393.43 o 3 0 0 11.38 131.75 67.59 o 4 0 0 8641.08 8332.74 379.47 o 5 0 0 761.01 1015.94 88.07 o 6 0 0 16928.18 16376.49 304.59 o 7 0 0 5322.22 5127.11 144.89 o 8 0 0 40839.55 37598.33 741.31 o 9 0 0 12.34 67.84 216.19 o 10 0 0 6094.31 5430.28 233.00 o 11 0 0 683.07 546.05 207.35 o 12 0 0 938.92 800.28 231.64 o 13 0 0 1.10 -245.34 245.34 o 14 0 0 1079.49 1496.04 662.44 o 15 0 0 459.57 1381.72 683.44 o 1 1 0 6782.29 5996.38 212.14 o 2 1 0 3767.73 3251.85 76.11 o 3 1 0 266.39 166.24 61.09 o 4 1 0 1180.60 949.31 55.65 o 5 1 0 1543.07 1726.49 70.77 o 6 1 0 133.88 11.06 72.19 o 7 1 0 24.81 267.02 75.56 o 8 1 0 176.86 84.26 95.45 o 9 1 0 1303.61 1363.19 124.66 o 10 1 0 11.84 -2.68 132.90 o 11 1 0 589.78 565.82 149.21 o 12 1 0 102.66 338.13 167.33 o 13 1 0 3.61 221.94 237.00 o 14 1 0 34.55 288.44 266.96 o 15 1 0 108.46 211.96 325.54 o 1 2 0 119.66 225.92 37.30 o 2 2 0 9956.77 8662.29 255.88 o 3 2 0 39.64 -73.90 73.90 o 4 2 0 1.15 86.39 58.65 o 5 2 0 86.03 44.27 68.79 o 6 2 0 22559.18 21961.85 443.25 o 7 2 0 2730.94 2973.05 101.47 o 8 2 0 31457.35 29838.52 407.44 o 9 2 0 41.90 356.69 116.56 o 10 2 0 12932.81 13150.35 217.42 o 11 2 0 920.54 1398.25 149.09 o 12 2 0 2804.31 2997.09 254.14 o 13 2 0 8.94 140.63 233.35 o 14 2 0 442.23 406.95 321.69 o 15 2 0 627.73 1022.15 310.61 o 1 3 0 1690.18 1155.70 32.91 o 2 3 0 2751.39 2242.24 262.34 o 3 3 0 768.64 781.48 53.92 o 4 3 0 1336.01 1327.58 65.92 o 5 3 0 11228.26 11133.57 336.48 o 6 3 0 1866.60 1553.84 88.06 o 7 3 0 5868.14 6035.49 122.33 o 8 3 0 272.09 139.57 100.88 o 9 3 0 3120.70 3131.27 123.37 o 10 3 0 342.48 368.76 130.58 o 11 3 0 676.73 480.70 185.37 o 12 3 0 1888.00 2090.76 231.00 o 13 3 0 308.82 178.35 230.60 o 14 3 0 240.06 142.17 273.28 o 15 3 0 631.86 -430.46 430.46 o 0 4 0 46679.26 71096.20 1473.85 o 1 4 0 1876.93 1770.77 94.92 o 2 4 0 16529.96 16528.20 347.92 o 3 4 0 5016.76 5304.95 209.48 o 4 4 0 3781.25 3745.37 108.34 o 5 4 0 1689.70 1736.65 122.63 o 6 4 0 2414.67 2000.30 87.40 o 7 4 0 923.53 759.27 91.38 o 8 4 0 17038.91 17323.37 300.60 o 9 4 0 3.60 18.15 123.58 o 10 4 0 4128.45 4086.04 197.54 o 11 4 0 136.50 -147.00 179.31 o 12 4 0 170.98 485.67 210.43 o 13 4 0 275.47 54.20 235.56 o 14 4 0 199.32 502.51 279.06 o 1 5 0 17950.67 15611.75 167.65 o 2 5 0 2272.14 2253.85 61.97 o 3 5 0 760.72 767.15 57.76 o 4 5 0 7124.04 6384.02 125.47 o 5 5 0 453.82 685.54 80.82 o 6 5 0 6212.60 6280.12 148.48 o 7 5 0 7790.85 7945.09 198.27 o 8 5 0 5.89 -116.50 116.50 o 9 5 0 3927.40 4057.55 157.03 o 10 5 0 2221.48 2110.46 156.35 o 11 5 0 1350.47 1278.66 193.14 o 12 5 0 3222.95 3737.80 249.55 o 13 5 0 173.98 235.78 302.34 o 14 5 0 291.26 251.77 276.34 o 0 6 0 41410.77 48390.29 975.55 o 1 6 0 444.63 409.57 40.14 o 2 6 0 6775.33 6634.35 84.24 o 3 6 0 5290.05 4677.26 140.21 o 4 6 0 208.78 257.23 73.30 o 5 6 0 9154.01 9095.36 236.77 o 6 6 0 3573.42 3328.61 137.27 o 7 6 0 6252.78 5944.68 162.89 o 8 6 0 6422.43 5525.32 211.51 o 9 6 0 311.52 413.16 132.67 o 10 6 0 2582.17 2336.53 159.98 o 11 6 0 923.46 1166.75 200.14 o 12 6 0 304.36 259.70 211.63 o 13 6 0 1721.29 1482.31 250.41 o 14 6 0 278.04 533.00 305.23 o 1 7 0 38378.78 42532.63 515.15 o 2 7 0 4069.71 4216.20 74.58 o 3 7 0 2429.86 2490.23 71.45 o 4 7 0 4657.47 3893.11 97.49 o 5 7 0 1610.64 1615.85 96.06 o 6 7 0 4180.46 3841.61 125.11 o 7 7 0 6518.06 7107.80 160.34 o 8 7 0 23.50 80.09 127.22 o 9 7 0 4969.47 4896.76 214.94 o 10 7 0 629.00 358.31 198.64 o 11 7 0 420.25 306.24 192.45 o 12 7 0 1297.76 1234.31 229.24 o 13 7 0 13.85 -110.22 245.06 o 14 7 0 382.44 226.95 292.00 o 0 8 0 206.83 122.66 64.15 o 1 8 0 7697.50 8722.90 109.52 o 2 8 0 9542.99 10410.73 181.58 o 3 8 0 15337.29 16093.22 175.55 o 4 8 0 191.12 219.00 82.56 o 5 8 0 25542.68 26147.42 524.26 o 6 8 0 57.55 104.48 104.10 o 7 8 0 7001.38 7133.24 165.21 o 8 8 0 913.02 980.89 134.83 o 9 8 0 169.46 -114.42 143.50 o 10 8 0 1056.38 761.17 159.89 o 11 8 0 3337.44 3342.66 254.72 o 12 8 0 494.01 542.28 323.04 o 13 8 0 2611.85 2412.03 397.83 o 1 9 0 7542.97 9025.56 133.38 o 2 9 0 2357.60 2367.63 78.19 o 3 9 0 38.37 141.24 108.35 o 4 9 0 2590.09 2211.81 111.53 o 5 9 0 333.84 247.43 105.19 o 6 9 0 254.75 191.14 118.03 o 7 9 0 8536.13 8563.43 189.87 o 8 9 0 224.36 -34.54 176.02 o 9 9 0 2289.39 2067.66 167.89 o 10 9 0 178.18 7.08 160.80 o 11 9 0 878.81 895.64 210.89 o 12 9 0 373.09 65.10 295.39 o 13 9 0 25.11 -345.45 345.45 o 0 10 0 1258.73 1454.55 98.43 o 1 10 0 623.76 557.32 70.54 o 2 10 0 1597.26 1812.77 94.53 o 3 10 0 21264.43 21640.19 381.08 o 4 10 0 349.27 453.59 108.39 o 5 10 0 18471.95 19605.01 557.89 o 6 10 0 24.35 91.85 128.71 o 7 10 0 1474.09 1402.24 156.24 o 8 10 0 446.93 171.58 158.86 o 9 10 0 161.95 13.63 172.15 o 10 10 0 400.87 405.81 185.45 o 11 10 0 4654.49 4586.32 399.03 o 12 10 0 502.53 790.52 288.36 o 1 11 0 910.01 997.99 94.88 o 2 11 0 234.48 206.78 92.26 o 3 11 0 63.55 111.28 98.77 o 4 11 0 21.42 228.20 106.72 o 5 11 0 425.03 174.46 117.12 o 6 11 0 19.09 -9.42 127.59 o 7 11 0 2920.17 2557.10 163.73 o 8 11 0 3.05 -14.44 155.46 o 9 11 0 50.79 242.67 198.35 o 10 11 0 7.19 -145.89 194.55 o 11 11 0 29.17 63.09 221.70 o 12 11 0 95.92 -6.96 239.39 o 0 12 0 31.43 -77.49 130.69 o 1 12 0 902.23 1019.24 100.72 o 2 12 0 69.70 46.40 97.35 o 3 12 0 5260.73 5048.09 138.69 o 4 12 0 251.95 304.15 115.44 o 5 12 0 9547.97 9516.85 201.27 o 6 12 0 411.07 424.99 143.96 o 7 12 0 2841.87 2948.36 231.12 o 8 12 0 120.36 -98.30 163.93 o 9 12 0 43.94 -115.77 183.22 o 10 12 0 1.56 48.48 201.06 o 11 12 0 3442.22 2801.68 302.24 o 1 13 0 192.39 197.40 142.33 o 2 13 0 4726.03 5090.63 199.57 o 3 13 0 0.16 54.20 128.36 o 4 13 0 793.72 956.96 164.29 o 5 13 0 442.12 258.18 132.98 o 6 13 0 2035.53 1984.65 156.50 o 7 13 0 1.49 -159.05 159.05 o 8 13 0 225.07 181.32 172.85 o 9 13 0 72.06 15.06 201.06 o 10 13 0 190.93 141.13 214.98 o 11 13 0 60.77 759.41 490.29 o 0 14 0 110.78 -42.21 223.61 o 1 14 0 1320.09 1558.02 224.55 o 2 14 0 293.41 427.23 156.91 o 3 14 0 5746.82 6499.58 244.39 o 4 14 0 96.97 -28.00 181.97 o 5 14 0 12642.53 12864.28 496.46 o 6 14 0 51.39 -112.50 152.39 o 7 14 0 1687.10 1578.46 171.98 o 8 14 0 97.96 39.40 186.03 o 9 14 0 42.29 25.15 205.44 o 10 14 0 227.05 -106.17 218.49 o 1 15 0 845.40 948.46 318.37 o 2 15 0 2036.91 2149.92 233.14 o 3 15 0 283.57 229.36 182.64 o 4 15 0 4273.03 3919.12 230.85 o 5 15 0 219.34 201.62 211.95 o 6 15 0 2495.81 2576.78 303.37 o 7 15 0 183.40 -45.26 175.40 o 8 15 0 345.97 307.90 198.04 o 9 15 0 85.97 -213.44 213.44 o 0 16 0 1052.86 1137.16 261.33 o 1 16 0 786.71 691.75 365.43 o 2 16 0 816.93 700.60 242.20 o 3 16 0 4041.59 4107.61 246.10 o 4 16 0 63.44 -108.49 331.99 o 5 16 0 3056.55 3028.40 343.93 o 6 16 0 32.72 -121.33 249.77 o 7 16 0 732.54 1144.28 276.51 o 1 17 0 239.44 444.57 197.79 o 2 17 0 2538.00 2208.93 223.47 o 3 17 0 246.85 136.70 210.12 o 4 17 0 4549.85 4653.69 608.14 o 5 17 0 13.81 145.63 232.40 o 6 17 0 2089.03 1979.67 283.47 o 0 18 0 1613.77 1751.29 344.67 o 1 18 0 172.91 307.14 346.55 o 2 18 0 512.66 613.90 217.56 o 3 18 0 654.37 871.55 238.49 o 4 18 0 57.55 61.73 225.60 o -15 1 1 31.95 697.87 472.54 o -14 1 1 130.57 468.04 272.51 o -13 1 1 424.47 334.01 318.47 o -12 1 1 7639.00 7578.11 215.47 o -11 1 1 2064.97 2090.78 163.01 o -10 1 1 16001.57 16579.06 416.64 o -9 1 1 4563.63 4637.07 146.07 o -8 1 1 9600.26 8849.84 148.17 o -7 1 1 257.49 282.07 79.45 o -6 1 1 0.35 15.75 79.35 o -5 1 1 4548.24 4337.16 125.57 o -4 1 1 28217.44 23676.64 259.69 o -3 1 1 16401.27 13714.65 321.52 o -2 1 1 29704.47 32298.94 541.09 o -1 1 1 39516.37 51281.84 1217.97 o 1 1 1 47791.61 41058.21 604.23 o 2 1 1 17455.82 19868.83 283.29 o 3 1 1 1.31 -16.69 54.43 o 4 1 1 10216.45 9742.86 145.46 o 5 1 1 13084.70 13239.90 270.26 o 6 1 1 27884.47 25613.63 359.62 o 7 1 1 31750.01 30288.83 634.08 o 8 1 1 21201.73 21303.06 423.36 o 9 1 1 5231.73 5267.53 157.34 o 10 1 1 1631.53 1593.27 139.43 o 11 1 1 55.03 -34.05 145.67 o 12 1 1 240.45 320.43 167.32 o 13 1 1 955.75 1446.36 208.54 o 14 1 1 1366.00 2784.79 443.18 o 15 1 1 2985.66 3595.17 385.46 o -15 2 1 204.43 -226.01 436.89 o -14 2 1 134.08 535.85 494.60 o -13 2 1 474.87 341.67 231.74 o -12 2 1 0.49 84.69 218.08 o -11 2 1 1287.51 1721.40 214.56 o -10 2 1 153.45 579.46 137.92 o -9 2 1 2235.78 2303.81 133.37 o -8 2 1 4286.24 4437.10 131.65 o -7 2 1 10.64 115.21 82.99 o -6 2 1 2451.36 2308.28 126.02 o -5 2 1 2592.44 2870.47 122.32 o -4 2 1 5752.35 5393.30 154.63 o -3 2 1 1242.29 1862.80 102.76 o -2 2 1 314.72 519.97 57.30 o -1 2 1 23955.69 28443.17 670.14 o 0 2 1 423.78 519.84 42.09 o 1 2 1 2603.58 2850.56 49.48 o 2 2 1 736.38 563.91 40.64 o 3 2 1 5877.93 6445.53 122.05 o 4 2 1 881.76 925.13 62.33 o 5 2 1 9305.67 8343.68 215.45 o 6 2 1 6188.19 6055.46 164.81 o 7 2 1 1030.01 1139.84 108.96 o 8 2 1 956.77 786.29 131.78 o 9 2 1 341.47 282.94 113.03 o 10 2 1 19.03 -128.45 134.48 o 11 2 1 277.03 273.38 149.00 o 12 2 1 48.88 434.74 298.47 o 13 2 1 1179.52 1685.94 242.53 o 14 2 1 53.17 510.84 293.77 o 15 2 1 73.04 148.40 309.47 o -15 3 1 90.11 395.07 673.97 o -14 3 1 2.25 -89.90 261.89 o -13 3 1 1035.40 758.87 237.91 o -12 3 1 4467.29 4548.81 249.46 o -11 3 1 624.46 639.22 224.32 o -10 3 1 4410.45 4345.63 176.75 o -9 3 1 912.07 765.67 112.95 o -8 3 1 18249.64 17576.58 319.59 o -7 3 1 835.89 941.05 88.11 o -6 3 1 435.90 506.93 86.66 o -5 3 1 3530.58 3341.38 153.32 o -4 3 1 2000.38 1551.57 67.76 o -3 3 1 5893.26 4934.76 81.03 o -2 3 1 35526.09 34007.59 732.69 o -1 3 1 19594.82 24700.24 429.25 o 0 3 1 38084.57 31345.86 651.86 o 1 3 1 546.37 453.09 32.52 o 2 3 1 1081.45 923.87 61.12 o 3 3 1 7933.53 7569.36 178.40 o 4 3 1 980.97 1044.90 67.13 o 5 3 1 5075.52 4200.00 105.79 o 6 3 1 24479.39 23336.25 321.92 o 7 3 1 11927.96 10652.00 245.86 o 8 3 1 10235.04 9608.69 158.33 o 9 3 1 3110.44 2674.04 123.57 o 10 3 1 4362.60 4510.07 266.98 o 11 3 1 238.20 -12.02 222.40 o 12 3 1 223.25 243.90 196.96 o 13 3 1 846.93 1476.32 260.89 o 14 3 1 552.48 733.19 262.41 o -14 4 1 407.45 364.84 261.23 o -13 4 1 687.42 698.97 257.89 o -12 4 1 129.00 325.34 212.94 o -11 4 1 2736.64 3011.40 216.90 o -10 4 1 17.80 -51.22 168.37 o -9 4 1 1756.93 1822.43 130.86 o -8 4 1 7708.02 7333.43 203.20 o -7 4 1 29.00 123.44 92.99 o -6 4 1 1815.02 1491.72 86.82 o -5 4 1 7173.03 7451.74 170.24 o -4 4 1 125.85 37.31 64.81 o -3 4 1 13576.21 12856.50 226.55 o -2 4 1 8010.80 7351.92 305.17 o -1 4 1 225.74 718.76 63.02 o 0 4 1 40621.49 47182.54 745.18 o 1 4 1 4763.84 6617.32 88.92 o 2 4 1 760.38 578.01 43.69 o 3 4 1 7423.48 6854.22 170.83 o 4 4 1 39.64 109.18 59.93 o 5 4 1 3805.10 3683.50 137.22 o 6 4 1 1369.11 1464.84 83.26 o 7 4 1 3796.21 3740.83 108.79 o 8 4 1 3815.92 3414.46 119.78 o 9 4 1 111.44 212.00 122.70 o 10 4 1 514.53 566.28 168.24 o 11 4 1 866.18 639.58 191.06 o 12 4 1 1479.29 1705.12 387.95 o 13 4 1 1595.08 1832.47 240.62 o 14 4 1 360.13 435.27 258.88 o -14 5 1 48.27 296.61 272.29 o -13 5 1 928.23 1096.98 260.86 o -12 5 1 940.03 912.74 228.91 o -11 5 1 142.11 132.58 201.27 o -10 5 1 4433.69 4951.65 196.98 o -9 5 1 0.39 114.57 131.57 o -8 5 1 7421.57 6704.50 163.98 o -7 5 1 654.75 572.34 105.71 o -6 5 1 3313.18 3649.62 105.74 o -5 5 1 1452.03 1142.22 83.10 o -4 5 1 1665.07 1772.79 82.90 o -3 5 1 1471.75 1331.56 83.85 o -2 5 1 7907.45 7732.79 90.09 o -1 5 1 13923.08 15417.51 587.21 o 0 5 1 6763.67 5745.64 79.20 o 1 5 1 435.74 677.64 52.39 o 2 5 1 1637.08 1584.12 48.36 o 3 5 1 8147.12 9759.28 151.01 o 4 5 1 31.84 63.80 64.29 o 5 5 1 5445.85 5228.63 185.26 o 6 5 1 545.37 655.95 88.43 o 7 5 1 10680.03 10805.27 225.77 o 8 5 1 5094.96 4762.96 147.41 o 9 5 1 343.42 130.70 126.12 o 10 5 1 2310.81 2715.55 161.10 o 11 5 1 665.23 631.05 223.41 o 12 5 1 313.20 275.37 204.52 o 13 5 1 1797.72 2050.11 249.98 o 14 5 1 62.94 150.25 276.80 o -14 6 1 420.42 692.42 277.97 o -13 6 1 1472.91 1792.52 260.53 o -12 6 1 105.85 -128.53 210.45 o -11 6 1 4161.81 4502.61 298.30 o -10 6 1 91.93 155.94 147.15 o -9 6 1 3689.36 3635.64 160.45 o -8 6 1 6419.65 6156.18 201.66 o -7 6 1 570.71 659.80 112.52 o -6 6 1 4011.62 4103.01 122.41 o -5 6 1 14555.63 15136.48 313.92 o -4 6 1 333.34 438.70 78.99 o -3 6 1 17607.28 17063.44 243.38 o -2 6 1 5499.10 5581.35 170.04 o -1 6 1 15836.34 18199.58 267.71 o 0 6 1 58683.27 68320.02 757.93 o 1 6 1 8515.81 11245.09 156.70 o 2 6 1 8625.40 9801.73 126.32 o 3 6 1 4601.64 5073.81 146.95 o 4 6 1 472.71 459.42 70.73 o 5 6 1 6736.30 6317.20 112.67 o 6 6 1 5181.60 5137.57 123.41 o 7 6 1 5525.97 5440.65 255.40 o 8 6 1 6553.08 6949.88 167.70 o 9 6 1 571.80 411.40 135.34 o 10 6 1 1493.44 1711.84 160.21 o 11 6 1 1352.58 1017.35 196.26 o 12 6 1 572.49 390.55 207.79 o 13 6 1 1153.80 1412.45 251.92 o 14 6 1 473.75 676.70 271.62 o -14 7 1 338.56 438.50 290.12 o -13 7 1 1289.33 1922.86 259.38 o -12 7 1 34.21 96.96 215.34 o -11 7 1 1826.56 2059.83 319.72 o -10 7 1 1302.77 1690.25 163.90 o -9 7 1 218.39 177.11 135.79 o -8 7 1 7013.32 6523.94 174.33 o -7 7 1 7287.08 7030.25 254.04 o -6 7 1 7476.87 7702.42 239.45 o -5 7 1 23170.32 23421.21 415.90 o -4 7 1 19.30 118.96 91.58 o -3 7 1 7303.05 7391.81 107.04 o -2 7 1 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