#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/23/2012358.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_2012358_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 98.002 _cell_angle_beta 102.662 _cell_angle_gamma 63.762 _cell_length_a 13.2825 _cell_length_b 14.9093 _cell_length_c 8.9376 _exptl_crystal_F_000 796.00 _reflns_d_resolution_high 0.6614 _[local]_cod_data_source_file av1088Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' cdteasac in P -1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 212.81 _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 2339.54 2213.81 67.09 o 3 0 0 5158.93 4890.21 144.11 o 4 0 0 6824.29 6514.48 192.31 o 5 0 0 4578.47 4620.71 203.27 o 6 0 0 4302.71 4200.73 191.08 o 7 0 0 180.89 153.98 11.74 o 8 0 0 1513.27 1654.29 97.21 o 9 0 0 271.09 290.73 20.98 o 10 0 0 62.73 71.18 10.66 o 11 0 0 227.27 220.51 20.53 o 12 0 0 371.70 387.65 28.53 o 13 0 0 47.23 34.54 13.16 o 14 0 0 5.17 -5.61 16.73 o 15 0 0 0.39 -19.68 24.84 o 16 0 0 8.81 22.12 8.34 o 17 0 0 0.05 33.97 28.93 o -17 1 0 181.93 238.32 28.19 o -16 1 0 325.68 324.36 35.50 o -15 1 0 125.59 122.17 20.76 o -14 1 0 435.46 478.57 36.07 o -13 1 0 328.36 328.44 27.68 o -12 1 0 193.44 251.14 21.72 o -11 1 0 1950.78 1979.05 126.59 o -10 1 0 592.72 583.55 44.07 o -9 1 0 680.64 649.40 44.30 o -8 1 0 2300.25 2301.31 127.67 o -7 1 0 2774.27 2771.66 141.56 o -6 1 0 1321.43 1285.87 76.45 o -5 1 0 1722.69 1767.73 92.05 o -4 1 0 1768.45 1758.15 61.90 o -3 1 0 1374.27 1392.23 48.45 o -2 1 0 3918.56 3913.03 115.80 o -1 1 0 1048.14 1131.77 51.04 o 2 1 0 460.93 446.35 17.13 o 3 1 0 321.76 335.39 15.84 o 4 1 0 724.89 641.47 30.31 o 5 1 0 1148.45 1119.06 61.59 o 6 1 0 947.77 932.81 59.50 o 7 1 0 1302.29 1204.71 72.88 o 8 1 0 1288.87 1401.40 86.32 o 9 1 0 872.83 909.33 66.13 o 10 1 0 1303.13 1301.86 89.67 o 11 1 0 187.57 192.38 18.38 o 12 1 0 349.32 307.00 25.47 o 13 1 0 1371.58 1315.08 82.24 o 14 1 0 71.72 88.31 15.20 o 15 1 0 278.98 247.62 26.43 o 16 1 0 387.80 363.15 32.67 o 17 1 0 118.40 49.80 49.80 o 18 1 0 215.28 275.75 30.97 o -16 2 0 49.73 25.86 27.22 o -15 2 0 79.92 87.29 18.94 o -14 2 0 61.94 28.47 23.20 o -13 2 0 31.02 41.57 11.80 o -12 2 0 159.62 156.42 18.32 o -11 2 0 49.95 28.13 26.37 o -10 2 0 83.51 97.89 12.59 o -9 2 0 29.45 14.12 12.93 o -8 2 0 2.62 9.13 10.78 o -7 2 0 287.59 338.25 23.54 o -6 2 0 27.44 31.99 5.56 o -5 2 0 489.48 536.76 40.78 o -4 2 0 111.66 53.49 6.69 o -3 2 0 957.10 1070.35 41.01 o -2 2 0 2785.17 2750.23 120.35 o -1 2 0 14520.58 13547.09 539.60 o 0 2 0 14984.89 13509.55 567.56 o 1 2 0 1927.94 1838.73 55.56 o 2 2 0 33100.28 24103.59 671.54 o 3 2 0 7312.39 7188.29 206.99 o 4 2 0 3631.03 3466.80 106.73 o 5 2 0 11002.00 10217.23 419.70 o 6 2 0 9847.88 9609.29 400.98 o 7 2 0 2653.99 2455.13 124.44 o 8 2 0 8636.64 8120.49 352.09 o 9 2 0 1196.43 1209.81 80.88 o 10 2 0 1373.09 1336.34 92.11 o 11 2 0 2297.03 2371.75 137.76 o 12 2 0 417.75 421.97 30.06 o 13 2 0 47.80 -18.66 27.62 o 14 2 0 233.11 197.60 20.93 o 15 2 0 13.92 -9.07 16.28 o 16 2 0 29.74 46.28 33.29 o 17 2 0 22.47 20.70 33.63 o 18 2 0 0.25 2.89 24.96 o -16 3 0 45.64 47.70 25.30 o -15 3 0 282.85 359.30 32.61 o -14 3 0 177.03 184.38 24.05 o -13 3 0 53.22 73.22 11.80 o -12 3 0 524.64 537.21 39.87 o -11 3 0 867.36 764.82 58.93 o -10 3 0 358.17 327.25 24.27 o -9 3 0 1578.67 1729.27 110.88 o -8 3 0 1784.20 1857.17 113.60 o -7 3 0 2395.52 2391.89 131.47 o -6 3 0 4571.90 4752.47 222.10 o -5 3 0 1813.84 1791.60 97.15 o -4 3 0 362.86 365.90 17.50 o -3 3 0 2428.72 2346.83 79.65 o -2 3 0 59.73 54.13 3.71 o -1 3 0 742.20 800.04 44.01 o 0 3 0 4838.21 5141.23 230.66 o 1 3 0 260.90 294.37 14.08 o 2 3 0 444.62 489.95 20.11 o 3 3 0 2056.67 2091.65 66.81 o 4 3 0 1954.58 1902.76 63.56 o 5 3 0 1157.62 1163.87 63.18 o 6 3 0 522.97 522.58 39.70 o 7 3 0 120.26 114.23 9.81 o 8 3 0 35.38 20.02 12.48 o 9 3 0 606.40 580.89 39.25 o 10 3 0 1.95 1.42 13.78 o 11 3 0 3.59 1.36 15.71 o 12 3 0 535.39 559.62 39.42 o 13 3 0 23.85 7.88 15.48 o 14 3 0 74.76 44.52 22.35 o 15 3 0 414.16 415.56 31.70 o 16 3 0 151.20 138.16 20.36 o 17 3 0 247.40 279.67 28.07 o 18 3 0 218.54 246.83 27.34 o -15 4 0 143.33 128.18 22.40 o -14 4 0 142.75 154.61 22.29 o -13 4 0 134.05 116.32 17.75 o -12 4 0 26.52 26.71 21.38 o -11 4 0 111.80 102.37 17.36 o -10 4 0 114.71 109.29 17.18 o -9 4 0 306.30 310.63 23.31 o -8 4 0 6.54 18.26 9.76 o -7 4 0 177.12 192.21 17.58 o -6 4 0 122.95 123.87 13.04 o -5 4 0 68.04 98.18 10.15 o -4 4 0 1281.38 1387.56 81.56 o -3 4 0 492.64 579.66 29.82 o -2 4 0 9409.08 9397.74 275.52 o -1 4 0 1817.22 2119.54 100.61 o 0 4 0 1769.52 1945.49 64.31 o 1 4 0 11837.44 11209.65 319.58 o 2 4 0 917.91 941.37 34.85 o 3 4 0 1400.47 1413.72 49.10 o 4 4 0 18.14 3.39 3.65 o 5 4 0 1633.78 1824.90 90.80 o 6 4 0 216.77 209.34 15.09 o 7 4 0 3644.96 3112.69 150.86 o 8 4 0 4248.62 4172.43 195.78 o 9 4 0 1754.00 1655.60 100.44 o 10 4 0 3162.52 3145.36 163.51 o 11 4 0 455.68 472.61 32.21 o 12 4 0 1753.97 1528.44 112.86 o 13 4 0 819.94 813.37 60.35 o 14 4 0 592.84 616.05 43.39 o 15 4 0 45.74 47.36 29.66 o 16 4 0 305.35 287.61 27.05 o 17 4 0 99.33 109.29 18.55 o 18 4 0 74.97 93.41 14.92 o -15 5 0 29.04 69.14 41.97 o -14 5 0 4.63 -4.20 21.44 o -13 5 0 83.24 46.34 33.35 o -12 5 0 61.04 18.21 27.62 o -11 5 0 101.80 74.98 16.39 o -10 5 0 603.99 613.33 43.27 o -9 5 0 624.09 550.09 40.84 o -8 5 0 141.13 165.21 15.82 o -7 5 0 3469.64 3123.52 170.83 o -6 5 0 4431.08 4218.26 206.79 o -5 5 0 2878.95 2958.82 152.11 o -4 5 0 8695.83 8649.79 264.15 o -3 5 0 1650.60 1578.06 62.22 o -2 5 0 1749.03 1798.53 97.07 o -1 5 0 9601.15 9843.19 408.07 o 0 5 0 2729.71 2826.00 91.89 o 1 5 0 5340.92 5576.88 166.88 o 2 5 0 2459.62 2428.28 79.03 o 3 5 0 436.11 460.67 22.63 o 4 5 0 289.65 262.70 12.91 o 5 5 0 416.44 417.43 26.26 o 6 5 0 652.46 680.99 48.66 o 7 5 0 1431.15 1448.02 83.43 o 8 5 0 425.43 456.22 31.19 o 9 5 0 268.73 228.40 17.01 o 10 5 0 12.07 11.91 6.92 o 11 5 0 115.07 106.23 14.29 o 12 5 0 280.09 282.33 22.46 o 13 5 0 47.26 43.78 23.93 o 14 5 0 64.09 67.38 10.44 o 15 5 0 8.65 -34.09 34.09 o 16 5 0 67.30 46.39 25.01 o 17 5 0 82.12 118.99 21.44 o 18 5 0 39.12 1.64 39.42 o 19 5 0 79.59 81.10 50.59 o -14 6 0 138.89 120.52 22.29 o -13 6 0 269.91 331.28 31.31 o -12 6 0 222.39 209.45 24.84 o -11 6 0 206.49 177.69 22.35 o -10 6 0 540.31 472.39 35.96 o -9 6 0 355.06 346.19 27.51 o -8 6 0 434.96 428.43 31.93 o -7 6 0 952.95 854.77 56.09 o -6 6 0 64.04 66.70 10.78 o -5 6 0 275.96 334.23 24.10 o -4 6 0 64.22 58.33 8.08 o -3 6 0 659.35 798.38 40.73 o -2 6 0 681.00 723.10 44.86 o -1 6 0 858.77 816.77 54.11 o 0 6 0 9672.08 10871.64 410.68 o 1 6 0 636.12 636.65 30.40 o 2 6 0 2523.40 2914.68 95.38 o 3 6 0 371.93 370.28 16.66 o 4 6 0 1128.14 1164.09 46.53 o 5 6 0 373.82 437.73 28.41 o 6 6 0 3882.08 3900.14 180.36 o 7 6 0 2031.47 2165.48 114.06 o 8 6 0 27.22 27.90 5.22 o 9 6 0 4441.71 4392.04 210.42 o 10 6 0 8.92 14.12 17.87 o 11 6 0 624.91 701.52 47.30 o 12 6 0 2362.58 2279.14 137.76 o 13 6 0 260.21 242.74 21.10 o 14 6 0 454.53 429.00 32.78 o 15 6 0 133.73 148.48 18.26 o 16 6 0 179.74 162.21 20.30 o 17 6 0 418.88 397.69 34.77 o 18 6 0 94.60 60.18 44.01 o 19 6 0 50.24 45.54 39.70 o -14 7 0 9.68 -26.49 32.21 o -13 7 0 1.93 13.56 33.75 o -12 7 0 1.03 3.12 21.21 o -11 7 0 20.87 25.24 16.05 o -10 7 0 107.62 122.00 17.18 o -9 7 0 8.09 13.84 17.81 o -8 7 0 167.29 160.73 17.64 o -7 7 0 318.01 326.97 25.18 o -6 7 0 124.82 133.40 15.09 o -5 7 0 3085.27 3109.56 173.89 o -4 7 0 1898.87 1936.72 80.70 o -3 7 0 943.41 946.02 48.18 o -2 7 0 5753.41 5772.26 184.39 o -1 7 0 1765.37 1855.24 101.64 o 0 7 0 5171.30 5511.42 173.39 o 1 7 0 16106.69 15642.64 452.14 o 2 7 0 6236.28 5981.67 183.60 o 3 7 0 3579.77 3629.18 118.13 o 4 7 0 3233.86 2871.49 97.87 o 5 7 0 4082.56 3963.32 182.00 o 6 7 0 2664.26 2721.58 135.66 o 7 7 0 1258.76 1269.53 78.27 o 8 7 0 1136.97 1258.53 79.52 o 9 7 0 285.83 279.16 21.55 o 10 7 0 1.36 2.50 10.10 o 11 7 0 251.64 246.03 20.19 o 12 7 0 250.38 277.00 22.12 o 13 7 0 2.88 -10.21 22.23 o 14 7 0 93.39 86.49 12.87 o 15 7 0 0.06 3.12 17.18 o 16 7 0 0.17 -18.32 23.25 o 17 7 0 9.16 22.97 23.48 o 18 7 0 2.97 -8.39 30.12 o 19 7 0 47.63 73.79 20.30 o -13 8 0 286.58 312.73 33.18 o -12 8 0 230.63 245.35 29.15 o -11 8 0 103.07 102.37 19.79 o -10 8 0 378.93 420.66 32.73 o -9 8 0 435.84 399.11 31.65 o -8 8 0 1015.10 995.59 67.49 o -7 8 0 880.60 902.01 62.22 o -6 8 0 130.04 134.30 17.24 o -5 8 0 616.81 589.28 27.69 o -4 8 0 26.13 20.81 8.00 o -3 8 0 75.18 84.70 8.32 o -2 8 0 4351.22 4203.10 143.35 o -1 8 0 32.36 27.28 14.12 o 0 8 0 886.12 954.08 115.87 o 1 8 0 587.61 559.84 46.42 o 2 8 0 2381.11 2797.29 104.81 o 3 8 0 470.56 457.85 21.83 o 4 8 0 1893.77 1896.61 71.98 o 5 8 0 4579.94 4607.56 211.10 o 6 8 0 2364.72 2558.63 129.71 o 7 8 0 4.01 -13.61 13.61 o 8 8 0 1543.23 1541.26 94.49 o 9 8 0 537.93 671.12 44.52 o 10 8 0 32.05 43.95 8.62 o 11 8 0 2296.32 2330.29 139.69 o 12 8 0 366.51 385.50 29.27 o 13 8 0 561.18 547.03 38.57 o 14 8 0 631.60 568.69 42.20 o 15 8 0 30.05 31.59 21.44 o 16 8 0 155.57 192.61 24.33 o 17 8 0 679.03 714.91 49.29 o 18 8 0 22.79 1.93 38.06 o 19 8 0 90.36 58.59 52.58 o -12 9 0 1.31 -12.42 21.67 o -11 9 0 6.00 -4.03 20.98 o -10 9 0 3.17 -3.52 19.23 o -9 9 0 21.24 -6.01 24.78 o -8 9 0 8.87 18.72 11.12 o -7 9 0 332.94 353.51 28.36 o -6 9 0 484.42 541.81 38.68 o -5 9 0 126.51 117.01 14.15 o -4 9 0 81.71 78.51 8.94 o -3 9 0 95.85 100.01 9.31 o -2 9 0 51.66 56.44 12.82 o -1 9 0 1.64 -4.14 8.05 o 0 9 0 3287.17 3720.73 153.50 o 1 9 0 1923.83 2013.79 107.99 o 2 9 0 839.53 860.48 83.03 o 3 9 0 2034.85 2053.05 78.47 o 4 9 0 3762.59 3512.08 120.63 o 5 9 0 3755.35 3725.51 179.51 o 6 9 0 6316.37 6182.56 278.14 o 7 9 0 3457.14 3442.32 171.17 o 8 9 0 2758.57 2695.26 143.78 o 9 9 0 1631.22 1563.21 98.40 o 10 9 0 1419.87 1401.28 93.41 o 11 9 0 391.32 399.17 30.57 o 12 9 0 220.76 221.42 20.08 o 13 9 0 512.16 498.02 37.38 o 14 9 0 385.19 385.56 28.64 o 15 9 0 55.88 52.69 12.93 o 16 9 0 144.91 169.52 19.06 o 17 9 0 66.52 70.72 17.92 o 18 9 0 0.26 12.65 13.73 o 19 9 0 19.13 26.20 19.68 o -12 10 0 72.17 107.31 16.73 o -11 10 0 105.27 124.04 24.56 o -10 10 0 479.69 553.27 42.03 o -9 10 0 372.56 299.46 29.83 o -8 10 0 437.74 337.86 30.74 o -7 10 0 470.80 463.71 34.31 o -6 10 0 875.22 882.16 63.18 o -5 10 0 337.57 319.42 24.61 o -4 10 0 1075.79 1108.60 54.22 o -3 10 0 327.84 365.11 17.91 o -2 10 0 2725.39 2541.28 101.91 o -1 10 0 473.17 542.60 41.40 o 0 10 0 1975.43 2379.79 106.12 o 1 10 0 530.97 538.97 27.73 o 2 10 0 1394.22 1442.85 64.59 o 3 10 0 3372.29 3355.44 118.90 o 4 10 0 9.99 16.32 7.70 o 5 10 0 55.86 78.61 9.47 o 6 10 0 4383.87 4675.84 221.02 o 7 10 0 256.52 255.73 18.66 o 8 10 0 24.79 24.90 6.18 o 9 10 0 63.42 76.34 11.12 o 10 10 0 177.60 177.63 17.07 o 11 10 0 9.81 -4.59 20.36 o 12 10 0 99.07 103.96 12.14 o 13 10 0 634.06 626.88 43.39 o 14 10 0 339.66 336.67 27.85 o 15 10 0 39.46 19.11 16.50 o 16 10 0 329.54 347.10 30.68 o 17 10 0 175.95 181.32 22.97 o 18 10 0 99.77 124.26 19.85 o 19 10 0 213.80 186.43 28.41 o -11 11 0 54.11 -33.92 53.60 o -10 11 0 6.47 -40.61 42.65 o -9 11 0 17.89 38.28 26.88 o -8 11 0 230.29 216.26 23.31 o -7 11 0 2.40 -9.02 16.28 o -6 11 0 2.88 -11.00 22.23 o -5 11 0 59.85 58.70 12.59 o -4 11 0 592.33 562.62 41.23 o -3 11 0 11.32 18.96 13.11 o -2 11 0 45.15 29.01 15.62 o -1 11 0 51.44 86.38 12.14 o 0 11 0 353.92 407.88 26.17 o 1 11 0 18.27 15.71 10.95 o 2 11 0 1184.33 1271.41 61.75 o 3 11 0 475.00 474.41 41.69 o 4 11 0 1.38 12.90 10.26 o 5 11 0 1002.94 922.83 55.92 o 6 11 0 1773.06 1807.71 110.65 o 7 11 0 1027.66 1079.59 78.15 o 8 11 0 2540.10 2584.27 145.25 o 9 11 0 1531.06 1519.20 102.09 o 10 11 0 1341.12 1387.62 95.23 o 11 11 0 687.63 654.56 49.29 o 12 11 0 533.75 570.17 39.02 o 13 11 0 559.62 500.97 35.39 o 14 11 0 445.52 430.13 33.07 o 15 11 0 498.93 490.08 36.87 o 16 11 0 383.70 382.04 32.67 o 17 11 0 81.02 76.23 41.74 o 18 11 0 157.71 149.90 22.74 o 19 11 0 106.61 144.06 24.44 o -10 12 0 77.17 46.05 40.15 o -9 12 0 186.94 176.50 27.85 o -8 12 0 129.51 103.96 18.32 o -7 12 0 445.91 407.62 33.63 o -6 12 0 186.55 232.03 23.59 o -5 12 0 430.32 392.08 33.18 o -4 12 0 1204.11 1153.77 75.77 o -3 12 0 777.17 762.66 49.51 o -2 12 0 1272.80 1129.10 71.63 o -1 12 0 1815.46 1933.28 128.41 o 0 12 0 931.57 998.79 44.75 o 1 12 0 3654.39 3858.57 143.72 o 2 12 0 1754.59 1978.48 85.64 o 3 12 0 18.05 2.93 9.97 o 4 12 0 230.61 247.52 14.03 o 5 12 0 2335.31 2392.85 138.39 o 6 12 0 34.48 63.12 9.59 o 7 12 0 728.72 786.71 51.44 o 8 12 0 1309.45 1306.11 91.48 o 9 12 0 20.51 27.51 15.77 o 10 12 0 377.01 352.21 25.98 o 11 12 0 67.58 23.37 31.08 o 12 12 0 73.22 59.44 36.13 o 13 12 0 4.85 -7.54 13.84 o 14 12 0 10.92 3.06 17.01 o 15 12 0 76.70 56.15 15.43 o 16 12 0 0.68 28.36 23.14 o 17 12 0 0.71 12.99 30.46 o 18 12 0 167.37 151.21 24.33 o 19 12 0 52.13 0.68 42.14 o -9 13 0 252.22 204.97 30.57 o -8 13 0 72.07 71.41 17.47 o -7 13 0 23.30 -3.86 20.53 o -6 13 0 658.38 620.76 46.11 o -5 13 0 2.00 25.52 7.83 o -4 13 0 6.87 -2.72 16.62 o -3 13 0 62.98 64.26 33.41 o -2 13 0 80.37 97.55 14.97 o -1 13 0 5.98 3.01 14.35 o 0 13 0 137.59 192.21 13.90 o 1 13 0 276.16 333.48 17.37 o 2 13 0 604.90 610.89 29.07 o 3 13 0 0.66 10.95 9.61 o 4 13 0 354.50 392.02 20.29 o 5 13 0 66.49 66.92 9.59 o 6 13 0 134.97 136.40 16.39 o 7 13 0 1247.87 1266.64 93.07 o 8 13 0 704.08 753.76 53.65 o 9 13 0 113.86 99.42 14.58 o 10 13 0 604.89 588.60 44.81 o 11 13 0 233.30 241.16 21.55 o 12 13 0 274.25 262.65 22.91 o 13 13 0 218.82 200.21 20.76 o 14 13 0 462.73 419.19 32.04 o 15 13 0 337.89 312.17 27.96 o 16 13 0 90.08 44.92 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