#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/23/2012359.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_2012359_Fobs loop_ _publ_author_name 'Andac, Omer' 'Topcu, Yildiray' 'Yilmaz, Veysel T.' 'Guven, Kutalmis' _publ_section_title ; Bis(triethanolamine)cadmium(II) and -mercury(II) saccharinates: seven-coordinate complexes containing both tri- and tetradentate triethanolamine ligands ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1381 _journal_page_last 1384 _journal_volume 57 _journal_year 2001 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 91.791 _cell_angle_beta 91.343 _cell_angle_gamma 72.965 _cell_length_a 12.5881 _cell_length_b 15.9338 _cell_length_c 7.9944 _exptl_crystal_F_000 860.00 _reflns_d_resolution_high 0.6614 _[local]_cod_data_source_file av1088IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' hgteasac in P -1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 269.02 _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 2 0 0 11533.88 10018.94 285.39 o 3 0 0 18179.97 16248.03 442.80 o 4 0 0 19904.04 19572.78 530.96 o 5 0 0 17365.17 18287.10 515.59 o 6 0 0 13889.10 14047.59 438.42 o 7 0 0 4674.75 4817.49 227.22 o 8 0 0 8279.53 9014.44 342.57 o 9 0 0 4313.49 4819.30 263.17 o 10 0 0 2203.42 2668.69 151.29 o 11 0 0 1311.79 1526.53 98.16 o 12 0 0 1828.15 1943.22 132.20 o 13 0 0 67.84 -194.26 194.26 o 14 0 0 235.40 221.77 204.58 o 15 0 0 381.32 290.10 153.11 o 16 0 0 73.31 -105.85 254.99 o 17 0 0 86.46 100.31 260.28 o 18 0 0 14.44 508.40 263.33 o -17 1 0 291.93 -73.29 271.68 o -16 1 0 405.98 101.55 272.17 o -15 1 0 677.21 331.50 251.52 o -14 1 0 412.13 430.40 103.78 o -13 1 0 686.86 722.82 101.96 o -12 1 0 1549.39 1728.97 108.99 o -11 1 0 1148.47 1227.42 96.51 o -10 1 0 1274.57 1508.93 91.80 o -9 1 0 1877.26 1902.24 130.63 o -8 1 0 3217.80 3515.70 206.57 o 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999.29 112.54 o -12 3 0 942.15 897.83 101.71 o -11 3 0 1353.91 1353.10 107.58 o -10 3 0 1694.24 1832.92 126.17 o -9 3 0 887.57 1005.82 82.79 o -8 3 0 1193.37 1233.79 80.40 o -7 3 0 2849.36 3035.47 186.16 o -6 3 0 3839.88 3638.98 208.88 o -5 3 0 3015.95 2628.70 165.42 o -4 3 0 1414.53 1242.55 78.17 o -3 3 0 763.79 740.67 43.96 o -2 3 0 107.76 121.54 19.75 o -1 3 0 579.25 638.54 44.21 o 0 3 0 139.48 167.14 15.95 o 1 3 0 0.04 11.90 21.65 o 2 3 0 250.96 227.14 15.78 o 3 3 0 414.03 426.77 28.92 o 4 3 0 497.82 478.91 33.05 o 5 3 0 1246.98 959.22 62.88 o 6 3 0 936.07 748.85 49.99 o 7 3 0 1422.60 1320.63 83.12 o 8 3 0 818.21 928.31 66.68 o 9 3 0 728.35 721.58 74.36 o 10 3 0 1262.28 1445.48 92.79 o 11 3 0 1469.94 1624.53 112.95 o 12 3 0 961.74 1069.19 95.60 o 13 3 0 829.28 966.90 99.32 o 14 3 0 749.61 783.06 106.26 o 15 3 0 432.65 383.06 213.51 o 16 3 0 467.91 283.25 224.91 o 17 3 0 238.99 294.48 180.21 o 18 3 0 171.30 90.23 258.95 o -17 4 0 34.66 435.11 261.85 o -16 4 0 117.62 144.18 259.70 o 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223.51 232.51 o 17 4 0 29.29 -247.14 247.14 o 18 4 0 42.59 282.50 251.35 o -16 5 0 224.41 114.44 293.82 o -15 5 0 244.34 111.71 263.91 o -14 5 0 625.69 318.69 251.27 o -13 5 0 612.53 57.26 234.99 o -12 5 0 565.15 363.89 215.33 o -11 5 0 1740.04 1634.78 119.81 o -10 5 0 1462.75 1601.73 106.92 o -9 5 0 786.72 762.56 82.54 o -8 5 0 1243.65 1315.84 90.23 o -7 5 0 2168.60 2547.72 147.08 o -6 5 0 2944.12 2884.34 199.30 o -5 5 0 2436.48 2193.83 113.86 o -4 5 0 1775.61 1769.21 94.44 o -3 5 0 2772.11 2788.83 134.68 o -2 5 0 3498.38 3497.44 138.32 o -1 5 0 1083.23 1084.07 66.60 o 0 5 0 53.18 60.29 12.88 o 1 5 0 22.94 -2.40 37.35 o 2 5 0 11.50 38.17 31.98 o 3 5 0 370.10 296.88 23.14 o 4 5 0 1622.34 1630.81 85.60 o 5 5 0 1798.94 1972.31 105.68 o 6 5 0 1735.44 1695.92 116.42 o 7 5 0 1236.00 1168.68 69.57 o 8 5 0 1075.38 1136.29 77.17 o 9 5 0 2061.42 1935.29 134.93 o 10 5 0 1924.60 1975.78 123.61 o 11 5 0 953.07 823.38 88.16 o 12 5 0 832.18 849.65 96.43 o 13 5 0 975.67 1039.20 103.20 o 14 5 0 704.68 734.88 102.46 o 15 5 0 737.21 585.66 114.11 o 16 5 0 480.80 645.57 116.75 o 17 5 0 209.78 206.48 264.74 o 18 5 0 205.77 402.89 252.76 o -16 6 0 40.61 -118.65 290.76 o -15 6 0 35.36 397.60 242.26 o -14 6 0 266.95 -164.68 263.41 o -13 6 0 68.23 332.24 200.04 o -12 6 0 293.78 254.66 107.58 o -11 6 0 855.41 907.82 105.27 o -10 6 0 539.50 645.23 92.54 o -9 6 0 1339.59 1393.92 104.28 o -8 6 0 2428.33 2443.20 162.69 o -7 6 0 2303.24 2280.59 144.27 o -6 6 0 6595.78 6709.07 297.79 o -5 6 0 5458.65 5418.10 244.66 o -4 6 0 3061.74 2935.57 165.83 o -3 6 0 2890.70 2373.96 137.16 o -2 6 0 44445.65 45129.32 1065.31 o -1 6 0 12255.11 12284.00 330.43 o 0 6 0 7633.05 7342.59 151.47 o 1 6 0 22367.85 21689.51 531.87 o 2 6 0 17929.77 17110.65 434.29 o 3 6 0 16050.53 15074.48 388.68 o 4 6 0 18341.74 18854.17 477.01 o 5 6 0 6189.90 6099.36 202.44 o 6 6 0 36384.43 37003.28 904.44 o 7 6 0 7980.57 7183.76 258.79 o 8 6 0 1627.14 1672.78 102.13 o 9 6 0 8779.21 8714.09 351.41 o 10 6 0 4857.42 4312.80 259.04 o 11 6 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1274.44 86.10 o 10 7 0 996.78 1041.43 83.12 o 11 7 0 1008.22 994.17 94.11 o 12 7 0 735.35 774.13 96.59 o 13 7 0 565.99 580.29 96.26 o 14 7 0 486.59 423.46 103.37 o 15 7 0 431.96 363.39 220.45 o 16 7 0 249.41 314.48 160.21 o 17 7 0 284.62 192.69 273.99 o 18 7 0 174.82 -6.69 272.34 o 19 7 0 63.94 -109.65 298.53 o -15 8 0 57.93 -199.63 303.49 o -14 8 0 46.21 355.30 123.36 o -13 8 0 108.49 -31.98 248.54 o -12 8 0 478.36 -156.99 263.08 o -11 8 0 229.57 250.28 191.78 o -10 8 0 623.74 712.99 100.14 o -9 8 0 774.15 914.60 104.03 o -8 8 0 672.13 838.66 86.18 o -7 8 0 2121.14 2208.12 128.49 o -6 8 0 6995.92 7102.21 330.67 o -5 8 0 2494.48 2847.16 191.36 o -4 8 0 4033.94 3907.35 203.18 o -3 8 0 9104.79 9398.66 317.78 o -2 8 0 13408.54 14002.56 403.47 o -1 8 0 8123.35 7897.99 252.84 o 0 8 0 23685.74 25324.65 448.38 o 1 8 0 10671.56 10861.98 313.90 o 2 8 0 4487.62 4173.00 167.15 o 3 8 0 15169.24 13769.13 384.46 o 4 8 0 6581.82 5988.31 208.30 o 5 8 0 11295.33 10683.10 320.51 o 6 8 0 9102.83 9492.19 299.94 o 7 8 0 1989.43 1831.84 126.34 o 8 8 0 6571.08 6105.31 258.71 o 9 8 0 6977.71 6072.43 272.67 o 10 8 0 552.78 391.65 74.36 o 11 8 0 1128.21 1127.78 94.53 o 12 8 0 964.01 880.64 107.99 o 13 8 0 417.67 468.33 100.47 o 14 8 0 871.31 722.90 123.11 o 15 8 0 206.12 -262.34 262.34 o 16 8 0 31.86 -56.10 242.26 o 17 8 0 221.86 382.15 260.77 o 18 8 0 45.33 257.80 245.98 o 19 8 0 2.07 312.58 269.03 o -14 9 0 238.65 -313.90 313.90 o -13 9 0 454.56 -58.42 287.21 o -12 9 0 561.69 184.42 274.16 o -11 9 0 405.00 -19.50 234.58 o -10 9 0 826.71 784.79 115.84 o -9 9 0 1203.56 996.90 117.33 o -8 9 0 939.08 1062.34 98.99 o -7 9 0 1250.54 1223.87 100.80 o -6 9 0 851.81 1048.78 85.52 o -5 9 0 628.95 787.68 74.94 o -4 9 0 1637.04 1735.09 115.84 o -3 9 0 637.93 730.92 59.08 o -2 9 0 217.84 203.35 43.30 o -1 9 0 562.79 598.88 46.68 o 0 9 0 941.35 1072.76 50.82 o 1 9 0 223.81 261.02 39.33 o 2 9 0 95.26 -3.80 72.13 o 3 9 0 0.63 120.64 66.51 o 4 9 0 118.03 135.10 71.97 o 5 9 0 207.08 138.40 39.00 o 6 9 0 334.45 374.22 46.35 o 7 9 0 533.16 538.48 50.40 o 8 9 0 651.76 737.61 56.68 o 9 9 0 616.57 499.56 63.54 o 10 9 0 563.37 520.14 70.81 o 11 9 0 458.50 497.17 78.08 o 12 9 0 445.45 473.29 91.96 o 13 9 0 496.03 574.26 106.34 o 14 9 0 433.13 246.31 239.29 o 15 9 0 188.24 102.46 251.52 o 16 9 0 248.90 431.89 234.33 o 17 9 0 272.23 139.23 289.44 o 18 9 0 128.43 -190.79 301.18 o -14 10 0 22.11 197.23 282.91 o -13 10 0 170.73 316.79 133.03 o -12 10 0 185.18 102.71 273.50 o -11 10 0 448.28 409.58 236.07 o -10 10 0 710.59 477.42 123.11 o -9 10 0 739.48 596.48 114.85 o -8 10 0 1285.85 1238.25 112.79 o -7 10 0 2576.63 2366.52 154.84 o -6 10 0 1125.22 1071.26 98.57 o -5 10 0 2992.69 3077.94 167.15 o -4 10 0 6472.90 7296.30 305.14 o -3 10 0 5152.31 5564.27 245.07 o -2 10 0 2839.25 3166.52 176.57 o -1 10 0 14268.10 14765.20 432.47 o 0 10 0 10446.23 11494.49 249.06 o 1 10 0 9923.43 10484.30 327.86 o 2 10 0 12254.65 12537.91 374.30 o 3 10 0 7342.03 7804.62 273.00 o 4 10 0 3734.02 3284.26 168.89 o 5 10 0 8835.27 8738.06 290.85 o 6 10 0 2625.95 2253.49 146.83 o 7 10 0 2036.34 2113.76 110.14 o 8 10 0 8389.81 7571.20 293.49 o 9 10 0 2156.09 1851.51 123.44 o 10 10 0 2028.04 1950.66 131.05 o 11 10 0 1872.76 1789.12 117.83 o 12 10 0 780.95 824.78 99.48 o 13 10 0 761.33 967.48 107.17 o 14 10 0 510.22 632.43 117.17 o 15 10 0 25.86 181.45 218.55 o 16 10 0 384.31 57.67 271.76 o 17 10 0 266.66 362.65 275.48 o 18 10 0 33.10 -308.61 308.61 o -13 11 0 354.26 376.61 296.88 o -12 11 0 419.19 515.51 281.26 o -11 11 0 466.53 482.29 257.05 o -10 11 0 405.54 312.16 243.25 o -9 11 0 449.87 309.44 160.30 o -8 11 0 967.11 819.58 116.17 o -7 11 0 1222.24 950.05 110.55 o -6 11 0 679.14 708.03 96.59 o -5 11 0 1433.10 1456.47 99.32 o -4 11 0 1078.36 1229.33 85.44 o -3 11 0 300.94 243.83 133.44 o -2 11 0 642.17 576.41 60.90 o -1 11 0 756.03 738.60 60.65 o 0 11 0 416.66 500.00 35.75 o 1 11 0 311.72 322.16 49.25 o 2 11 0 88.89 103.12 90.89 o 3 11 0 27.57 -2.97 90.15 o 4 11 0 101.22 114.77 84.61 o 5 11 0 19.75 -2.23 83.21 o 6 11 0 211.51 244.16 51.39 o 7 11 0 378.52 378.51 53.71 o 8 11 0 406.85 459.82 58.75 o 9 11 0 409.52 460.98 63.46 o 10 11 0 601.47 653.50 75.77 o 11 11 0 587.52 511.13 82.87 o 12 11 0 567.47 497.91 95.35 o 13 11 0 474.68 238.87 214.00 o 14 11 0 347.35 447.43 228.79 o 15 11 0 287.91 305.97 258.71 o 16 11 0 299.56 111.22 276.97 o 17 11 0 212.77 466.02 286.63 o 18 11 0 171.11 -249.20 290.60 o -13 12 0 46.86 -334.64 334.64 o -12 12 0 78.19 239.37 277.71 o -11 12 0 259.46 148.98 291.76 o -10 12 0 198.00 -171.29 267.71 o -9 12 0 443.09 266.31 251.93 o -8 12 0 832.48 664.82 124.11 o -7 12 0 841.85 727.94 114.52 o -6 12 0 936.34 744.55 108.49 o -5 12 0 2164.12 2389.16 161.70 o -4 12 0 1796.53 1876.54 124.60 o -3 12 0 1145.98 1303.19 85.35 o -2 12 0 3529.62 3993.94 229.29 o -1 12 0 2434.03 2635.06 180.21 o 0 12 0 3741.62 4507.02 189.05 o 1 12 0 5497.43 5771.99 245.90 o 2 12 0 4011.57 4302.72 213.43 o 3 12 0 4523.52 5575.67 234.74 o 4 12 0 10426.42 11521.10 383.31 o 5 12 0 3785.02 3977.58 206.32 o 6 12 0 1313.05 1268.99 83.04 o 7 12 0 4043.81 4143.75 219.54 o 8 12 0 2651.06 2594.49 180.21 o 9 12 0 351.49 455.44 67.42 o 10 12 0 2492.59 2310.09 145.18 o 11 12 0 1632.58 1494.56 105.51 o 12 12 0 1229.61 1242.46 101.55 o 13 12 0 974.53 742.49 111.71 o 14 12 0 86.76 109.48 235.65 o 15 12 0 246.34 -194.09 305.89 o 16 12 0 260.71 361.99 194.42 o 17 12 0 23.44 -316.05 316.05 o 18 12 0 67.13 151.87 282.67 o -12 13 0 323.86 -153.69 355.13 o -11 13 0 465.10 502.62 272.42 o -10 13 0 362.09 -290.93 292.09 o -9 13 0 385.74 280.02 250.61 o -8 13 0 558.14 329.02 265.23 o -7 13 0 512.36 283.25 257.14 o -6 13 0 666.07 706.21 106.67 o -5 13 0 1050.23 1072.25 104.36 o -4 13 0 743.49 632.76 89.65 o -3 13 0 1065.84 1126.12 89.07 o -2 13 0 670.82 897.41 78.17 o -1 13 0 228.46 221.44 116.34 o 0 13 0 525.63 532.52 46.39 o 1 13 0 282.17 218.63 118.74 o 2 13 0 6.15 121.46 96.18 o 3 13 0 3.66 89.82 102.21 o 4 13 0 0.28 -38.42 111.05 o 5 13 0 29.88 102.13 109.32 o 6 13 0 14.83 95.68 105.51 o 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