#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/29/2012906.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_2012906_Fobs loop_ _publ_author_name 'Yilmaz, Veysel T.' 'Guney, Serkan' 'Andac, Omer' 'Harrison, William T. A.' _publ_section_title ; Bis(2-pyridylmethanol)bis(saccharinato)zinc(II) and -cadmium(II) at 120K: three-dimensional structures containing both N-and O-coordinated ambidentate saccharinate ligands ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m427 _journal_page_last m430 _journal_volume 58 _journal_year 2002 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 99.808 _cell_angle_beta 96.519 _cell_angle_gamma 95.133 _cell_length_a 8.7516 _cell_length_b 11.4547 _cell_length_c 13.5442 _exptl_crystal_F_000 700.00 _reflns_d_resolution_high 0.7699 _[local]_cod_data_source_file tr1032IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' omer28s in P -1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 174.59 _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 1428.58 1462.53 26.59 o 3 0 0 6790.36 6620.42 112.29 o 4 0 0 3369.33 3348.70 64.75 o 5 0 0 7673.79 7639.70 161.07 o 6 0 0 220.87 210.84 9.19 o 7 0 0 1394.22 1386.21 32.76 o 8 0 0 1362.54 1473.25 37.46 o 9 0 0 842.92 823.35 28.01 o 10 0 0 122.60 120.10 13.72 o 11 0 0 60.37 78.79 17.80 o -11 1 0 851.17 932.33 46.39 o -10 1 0 284.78 299.34 20.29 o -9 1 0 122.81 120.75 14.40 o -8 1 0 1392.10 1426.49 59.96 o -7 1 0 1621.71 1679.80 39.52 o -6 1 0 1529.73 1436.98 53.78 o -5 1 0 852.24 845.38 14.52 o -4 1 0 4467.15 4600.90 149.86 o -3 1 0 18.80 47.03 4.32 o -2 1 0 5966.71 5512.33 99.02 o 1 1 0 6592.11 6205.38 175.62 o 2 1 0 335.11 322.54 8.14 o 3 1 0 252.04 235.36 7.64 o 4 1 0 527.80 530.49 12.17 o 5 1 0 109.16 112.47 4.60 o 6 1 0 5111.71 5183.15 106.78 o 7 1 0 3690.34 3697.31 93.22 o 8 1 0 415.24 378.21 13.55 o 9 1 0 3.04 16.65 12.03 o 10 1 0 2.61 8.56 14.28 o 11 1 0 958.29 953.96 54.25 o -11 2 0 1341.92 1464.43 108.46 o -10 2 0 3.73 -11.52 17.29 o -9 2 0 283.52 255.41 20.96 o -8 2 0 2229.75 2283.19 57.13 o -7 2 0 404.50 416.85 12.12 o -6 2 0 726.12 724.47 18.52 o -5 2 0 21.60 27.53 10.71 o -4 2 0 9887.00 10249.65 226.28 o -3 2 0 8154.81 7592.96 131.68 o -2 2 0 76.98 121.59 7.35 o -1 2 0 809.46 797.52 15.07 o 0 2 0 182.14 181.08 3.34 o 1 2 0 14109.61 12605.08 249.97 o 2 2 0 6731.96 6328.39 113.93 o 3 2 0 55.63 82.34 2.61 o 4 2 0 4052.38 3933.57 76.64 o 5 2 0 3182.06 3194.62 55.61 o 6 2 0 8719.41 8847.89 205.06 o 7 2 0 144.72 126.85 8.35 o 8 2 0 209.32 194.64 9.16 o 9 2 0 1745.29 1797.44 105.52 o 10 2 0 555.91 543.10 42.61 o -11 3 0 21.59 23.05 12.22 o -10 3 0 2587.61 2548.14 188.45 o -9 3 0 1017.20 1037.78 48.13 o -8 3 0 1669.02 1605.10 58.54 o -7 3 0 1127.44 1079.71 28.37 o -6 3 0 324.51 287.12 7.07 o -5 3 0 5782.90 5573.28 131.73 o -4 3 0 93.35 119.02 4.23 o -3 3 0 675.12 676.69 13.22 o -2 3 0 8817.68 8260.34 157.30 o -1 3 0 115.99 145.29 4.92 o 0 3 0 1233.70 1158.15 35.66 o 1 3 0 391.93 337.73 11.39 o 2 3 0 1654.77 1585.78 30.94 o 3 3 0 3054.15 2827.49 82.58 o 4 3 0 830.84 770.13 15.70 o 5 3 0 91.08 102.85 5.78 o 6 3 0 122.31 121.50 7.40 o 7 3 0 739.00 757.18 19.58 o 8 3 0 27.12 36.93 8.68 o 9 3 0 278.51 251.73 16.19 o 10 3 0 32.45 30.98 13.69 o -11 4 0 55.24 61.00 17.35 o -10 4 0 35.06 33.44 6.73 o -9 4 0 394.39 372.99 13.34 o -8 4 0 178.53 179.74 8.78 o -7 4 0 4730.34 4832.33 108.09 o -6 4 0 30.02 36.83 3.27 o -5 4 0 1405.76 1310.28 39.74 o -4 4 0 3323.02 3124.99 60.51 o -3 4 0 4682.05 4774.08 99.28 o -2 4 0 15155.14 15000.06 410.45 o -1 4 0 1773.65 1887.47 43.50 o 0 4 0 80.74 110.08 2.86 o 1 4 0 2567.42 2441.68 57.47 o 2 4 0 4276.56 4408.64 77.14 o 3 4 0 2709.23 2626.71 76.74 o 4 4 0 82.29 61.85 4.56 o 5 4 0 1037.04 1003.28 21.49 o 6 4 0 4128.63 4186.67 108.14 o 7 4 0 1617.50 1632.64 42.61 o 8 4 0 11.70 10.31 9.55 o 9 4 0 624.46 587.33 28.37 o 10 4 0 1039.83 999.40 58.56 o -10 5 0 326.78 324.19 20.63 o -9 5 0 1669.57 1651.58 59.77 o -8 5 0 252.94 264.93 16.84 o -7 5 0 327.33 287.94 12.52 o -6 5 0 865.23 864.50 21.36 o -5 5 0 1058.71 1072.97 38.83 o -4 5 0 2460.88 2296.73 49.23 o -3 5 0 12.85 21.78 3.38 o -2 5 0 72.12 54.39 3.66 o -1 5 0 5316.74 5147.47 102.71 o 0 5 0 1091.69 970.33 19.84 o 1 5 0 3621.84 3576.50 64.69 o 2 5 0 1300.74 1227.28 22.99 o 3 5 0 1497.49 1389.78 38.95 o 4 5 0 7906.31 7847.91 140.05 o 5 5 0 3.09 8.07 4.36 o 6 5 0 7.42 6.58 3.47 o 7 5 0 2716.06 2732.41 68.90 o 8 5 0 665.54 672.38 31.67 o 9 5 0 194.14 216.09 20.28 o 10 5 0 353.11 348.63 45.81 o -10 6 0 915.99 1005.84 64.45 o -9 6 0 124.26 116.71 9.04 o -8 6 0 283.01 259.73 12.09 o -7 6 0 732.56 770.23 18.88 o -6 6 0 1504.55 1504.73 31.54 o -5 6 0 693.34 676.38 17.47 o -4 6 0 101.10 109.95 6.84 o -3 6 0 2255.36 2211.84 65.93 o -2 6 0 2523.21 2630.22 57.95 o -1 6 0 445.58 374.56 8.66 o 0 6 0 23.37 21.51 3.34 o 1 6 0 26.23 24.15 4.46 o 2 6 0 4810.93 5052.57 99.83 o 3 6 0 963.99 1004.15 38.42 o 4 6 0 400.07 357.87 12.12 o 5 6 0 929.19 896.18 39.14 o 6 6 0 353.19 333.99 13.12 o 7 6 0 1553.04 1628.54 54.13 o 8 6 0 62.40 67.34 12.21 o 9 6 0 10.50 5.76 9.56 o -10 7 0 16.84 17.61 12.44 o -9 7 0 434.57 416.98 19.13 o -8 7 0 53.01 55.04 6.80 o -7 7 0 440.41 433.23 13.77 o -6 7 0 271.97 267.88 10.95 o -5 7 0 1.77 0.00 2.61 o -4 7 0 4899.70 5242.86 235.90 o -3 7 0 1204.51 1237.69 36.40 o -2 7 0 96.89 92.79 3.68 o -1 7 0 436.55 419.60 9.88 o 0 7 0 5046.18 5590.20 110.61 o 1 7 0 3674.64 3765.26 82.34 o 2 7 0 1492.30 1537.18 32.79 o 3 7 0 370.46 383.50 9.89 o 4 7 0 1866.26 1923.97 41.22 o 5 7 0 2027.53 2072.56 56.80 o 6 7 0 16.38 34.83 4.99 o 7 7 0 0.78 5.76 11.52 o 8 7 0 1343.48 1428.47 75.37 o 9 7 0 589.72 512.58 36.67 o -9 8 0 1480.43 1485.67 116.59 o -8 8 0 13.24 11.88 5.83 o -7 8 0 591.08 578.13 17.56 o -6 8 0 7142.07 6805.30 166.52 o -5 8 0 1232.33 1276.53 59.72 o -4 8 0 324.63 327.51 11.05 o -3 8 0 3842.15 4090.41 209.98 o -2 8 0 2512.25 2700.42 77.49 o -1 8 0 4089.91 4302.87 79.54 o 0 8 0 0.84 -1.45 4.18 o 1 8 0 1591.94 1794.77 37.51 o 2 8 0 4060.14 3746.49 255.21 o 3 8 0 1037.50 1127.75 30.42 o 4 8 0 204.54 181.46 9.36 o 5 8 0 141.15 129.88 7.67 o 6 8 0 123.00 150.85 12.14 o 7 8 0 1558.14 1442.05 65.97 o 8 8 0 513.73 454.11 32.62 o -9 9 0 3.10 15.69 10.08 o -8 9 0 566.40 590.97 24.05 o -7 9 0 93.10 89.96 7.53 o -6 9 0 12.80 15.12 5.20 o -5 9 0 1342.35 1454.01 37.55 o -4 9 0 156.07 182.66 14.52 o -3 9 0 1424.87 1476.37 32.18 o -2 9 0 136.24 143.21 5.87 o -1 9 0 1130.99 1128.51 25.68 o 0 9 0 3049.86 3293.90 70.23 o 1 9 0 1882.20 2029.75 53.40 o 2 9 0 1032.41 1028.09 37.41 o 3 9 0 1016.50 989.94 39.32 o 4 9 0 11.96 23.63 6.73 o 5 9 0 1363.51 1333.68 61.75 o 6 9 0 643.45 563.42 25.71 o 7 9 0 176.84 182.62 28.81 o 8 9 0 197.65 182.98 22.13 o -9 10 0 1376.32 1325.96 129.25 o -8 10 0 362.85 382.83 52.39 o -7 10 0 94.92 93.62 10.23 o -6 10 0 1117.12 1136.21 30.41 o -5 10 0 1594.08 1552.80 52.30 o -4 10 0 1043.72 1143.80 40.23 o -3 10 0 140.76 142.08 5.33 o -2 10 0 945.35 1014.02 47.50 o -1 10 0 1846.09 2034.97 48.39 o 0 10 0 3713.22 3961.88 83.09 o 1 10 0 411.18 427.99 20.83 o 2 10 0 176.03 163.15 9.13 o 3 10 0 5824.15 6284.00 191.41 o 4 10 0 1474.58 1399.04 60.75 o 5 10 0 1453.40 1380.15 45.42 o 6 10 0 383.54 303.45 17.79 o 7 10 0 479.01 460.29 46.05 o -8 11 0 1064.49 1076.61 60.32 o -7 11 0 266.84 266.94 15.62 o -6 11 0 22.02 19.99 11.72 o -5 11 0 75.61 76.43 8.85 o -4 11 0 438.15 393.68 18.30 o -3 11 0 1564.55 1553.51 44.24 o -2 11 0 106.40 97.76 6.13 o -1 11 0 565.99 520.45 18.32 o 0 11 0 491.63 460.95 16.16 o 1 11 0 241.12 221.06 9.33 o 2 11 0 721.17 703.74 41.02 o 3 11 0 985.34 1023.95 70.08 o 4 11 0 244.19 209.26 27.26 o 5 11 0 27.40 22.43 7.38 o 6 11 0 1199.01 1269.04 80.95 o -7 12 0 18.09 25.88 11.57 o -6 12 0 57.36 61.83 17.52 o -5 12 0 1908.87 1890.27 78.02 o -4 12 0 1201.35 1160.02 34.70 o -3 12 0 1843.87 1903.55 46.61 o -2 12 0 342.80 328.86 15.81 o -1 12 0 194.56 186.85 9.90 o 0 12 0 1903.03 2001.13 76.27 o 1 12 0 1974.54 2068.77 93.15 o 2 12 0 154.12 142.15 9.27 o 3 12 0 229.41 219.05 11.80 o 4 12 0 1815.39 1746.97 111.06 o 5 12 0 396.11 353.00 43.39 o -6 13 0 270.85 247.65 22.45 o -5 13 0 712.70 737.10 45.02 o -4 13 0 47.13 51.42 9.03 o -3 13 0 53.03 59.35 14.23 o -2 13 0 1456.46 1470.29 59.31 o -1 13 0 270.38 242.06 21.94 o 0 13 0 111.89 118.89 12.28 o 1 13 0 822.74 823.90 58.70 o 2 13 0 783.02 819.56 71.58 o 3 13 0 421.06 392.78 28.81 o 4 13 0 0.14 -5.76 8.10 o -4 14 0 890.69 603.13 65.18 o -3 14 0 1047.19 1076.38 60.58 o -2 14 0 857.20 860.21 151.95 o -1 14 0 26.35 20.25 14.45 o 0 14 0 322.77 266.88 29.84 o 1 14 0 1421.39 1335.10 105.00 o 2 14 0 1271.26 961.64 102.98 o -2 -14 1 419.10 369.78 64.84 o -1 -14 1 7.89 11.84 12.55 o 0 -14 1 1319.85 1128.86 99.97 o 1 -14 1 1185.19 1237.93 110.12 o 2 -14 1 617.21 645.70 72.21 o 3 -14 1 349.14 271.49 28.94 o 4 -14 1 88.47 101.76 34.31 o -4 -13 1 691.73 649.83 33.96 o -3 -13 1 5.81 2.47 8.43 o -2 -13 1 19.41 9.10 8.40 o -1 -13 1 774.16 771.83 42.13 o 0 -13 1 283.00 270.15 23.04 o 1 -13 1 256.27 244.75 24.92 o 2 -13 1 41.64 50.55 7.51 o 3 -13 1 56.23 52.70 7.49 o 4 -13 1 369.04 306.42 20.85 o 5 -13 1 624.84 604.56 41.56 o 6 -13 1 132.47 152.95 16.63 o -5 -12 1 737.41 646.74 77.65 o -4 -12 1 30.72 36.32 8.42 o -3 -12 1 1598.14 1714.21 119.77 o -2 -12 1 2539.85 2643.00 110.27 o -1 -12 1 1845.98 1844.20 75.50 o 0 -12 1 0.67 4.17 3.22 o 1 -12 1 18.61 15.49 6.30 o 2 -12 1 1751.51 1924.94 87.57 o 3 -12 1 770.85 741.40 21.74 o 4 -12 1 20.25 20.21 7.68 o 5 -12 1 1186.50 1062.56 53.10 o 6 -12 1 285.59 279.53 22.68 o 7 -12 1 304.83 278.34 33.41 o -6 -11 1 164.33 129.51 16.27 o -5 -11 1 674.85 589.37 49.17 o -4 -11 1 919.79 845.84 52.30 o -3 -11 1 241.72 222.19 21.88 o -2 -11 1 128.07 109.04 8.19 o -1 -11 1 165.76 163.37 7.90 o 0 -11 1 1559.35 1654.33 61.61 o 1 -11 1 79.95 99.36 5.60 o 2 -11 1 1941.86 2037.14 61.73 o 3 -11 1 868.06 852.69 32.89 o 4 -11 1 107.31 132.99 12.31 o 5 -11 1 2287.49 2340.84 121.97 o 6 -11 1 104.02 98.96 7.86 o 7 -11 1 471.96 386.77 25.29 o 8 -11 1 104.48 107.84 19.37 o -7 -10 1 40.32 28.77 12.19 o -6 -10 1 1857.35 2010.01 132.42 o -5 -10 1 1174.50 1097.52 38.22 o -4 -10 1 81.35 87.22 11.06 o -3 -10 1 2.21 5.80 4.76 o -2 -10 1 540.60 503.36 31.77 o -1 -10 1 2613.74 2720.72 111.27 o 0 -10 1 3007.68 3106.17 112.47 o 1 -10 1 784.77 769.85 20.49 o 2 -10 1 794.39 750.29 31.76 o 3 -10 1 1827.67 1821.24 91.47 o 4 -10 1 514.60 515.44 21.16 o 5 -10 1 100.33 107.37 5.91 o 6 -10 1 1671.65 1726.93 70.69 o 7 -10 1 1192.65 1309.91 75.46 o 8 -10 1 1108.49 1175.34 66.00 o 9 -10 1 13.26 0.00 8.49 o -8 -9 1 1383.37 1213.86 72.89 o -7 -9 1 583.90 578.79 27.91 o -6 -9 1 331.87 281.74 24.83 o -5 -9 1 1636.11 1667.32 66.10 o -4 -9 1 1232.45 1229.70 55.84 o -3 -9 1 10.89 22.01 3.11 o -2 -9 1 72.68 80.06 7.52 o -1 -9 1 241.50 220.92 12.29 o 0 -9 1 3506.90 3706.68 75.29 o 1 -9 1 3112.06 3352.55 70.79 o 2 -9 1 677.57 678.33 16.84 o 3 -9 1 611.62 602.17 20.31 o 4 -9 1 203.54 215.93 11.56 o 5 -9 1 665.89 670.71 29.71 o 6 -9 1 1022.73 1008.87 32.73 o 7 -9 1 3.14 14.42 8.88 o 8 -9 1 15.53 23.48 8.30 o 9 -9 1 492.62 490.65 27.32 o -8 -8 1 381.62 290.31 24.38 o -7 -8 1 0.46 5.75 12.21 o -6 -8 1 2.06 5.81 4.40 o -5 -8 1 1308.03 1325.94 42.65 o -4 -8 1 529.66 507.53 16.93 o -3 -8 1 843.44 743.70 68.48 o -2 -8 1 2639.89 2614.07 84.47 o -1 -8 1 405.18 416.06 17.28 o 0 -8 1 8766.88 8795.38 438.67 o 1 -8 1 151.94 177.75 5.54 o 2 -8 1 181.40 185.96 6.13 o 3 -8 1 3134.40 3200.36 118.84 o 4 -8 1 16.20 20.73 4.15 o 5 -8 1 1650.88 1581.83 75.56 o 6 -8 1 124.56 125.67 5.51 o 7 -8 1 729.33 735.38 47.64 o 8 -8 1 459.21 470.07 23.14 o 9 -8 1 528.26 524.53 52.47 o 10 -8 1 0.36 -5.89 11.78 o -9 -7 1 46.98 31.58 20.10 o -8 -7 1 368.01 405.72 24.37 o -7 -7 1 1345.36 1407.60 71.63 o -6 -7 1 107.68 93.63 9.22 o -5 -7 1 1211.03 1090.49 39.82 o -4 -7 1 3002.98 2987.60 78.97 o -3 -7 1 4377.21 4380.76 131.57 o -2 -7 1 8835.19 9176.52 212.01 o -1 -7 1 130.09 122.18 7.75 o 0 -7 1 53.35 68.42 6.70 o 1 -7 1 7932.01 8467.88 167.80 o 2 -7 1 1630.21 1493.01 78.82 o 3 -7 1 2744.77 2608.34 135.10 o 4 -7 1 1701.62 1676.51 68.50 o 5 -7 1 3912.62 4001.93 150.05 o 6 -7 1 4604.46 4575.50 123.29 o 7 -7 1 233.28 237.53 11.37 o 8 -7 1 49.00 42.96 8.61 o 9 -7 1 760.07 778.79 35.16 o 10 -7 1 432.28 391.84 35.13 o -9 -6 1 757.04 759.67 40.57 o -8 -6 1 1116.66 1029.32 48.69 o -7 -6 1 0.25 2.88 4.55 o -6 -6 1 1136.05 1126.12 29.21 o -5 -6 1 1923.94 1961.70 49.29 o -4 -6 1 2179.43 2079.11 111.40 o -3 -6 1 3.17 7.67 4.51 o -2 -6 1 1452.28 1561.56 48.72 o -1 -6 1 4447.09 4438.25 108.58 o 0 -6 1 561.57 761.60 15.83 o 1 -6 1 5.74 31.62 3.40 o 2 -6 1 440.51 466.60 16.97 o 3 -6 1 119.75 128.02 3.36 o 4 -6 1 7796.71 7623.22 234.28 o 5 -6 1 181.71 193.87 7.23 o 6 -6 1 3006.94 2966.25 71.64 o 7 -6 1 873.88 905.76 22.34 o 8 -6 1 283.45 274.81 9.90 o 9 -6 1 1007.67 991.29 36.65 o 10 -6 1 47.38 61.17 12.34 o -10 -5 1 1006.96 1052.16 60.81 o -9 -5 1 101.96 81.85 16.21 o -8 -5 1 18.52 8.60 14.32 o -7 -5 1 2034.35 2076.17 53.10 o -6 -5 1 779.29 840.67 28.43 o -5 -5 1 2783.16 2769.14 69.03 o -4 -5 1 288.42 348.98 11.01 o -3 -5 1 880.32 864.16 27.26 o -2 -5 1 4036.73 3752.81 194.65 o -1 -5 1 3394.78 3095.14 89.83 o 0 -5 1 136.82 176.75 8.76 o 1 -5 1 88.56 61.61 3.68 o 2 -5 1 11393.52 11062.02 736.34 o 3 -5 1 552.55 447.96 13.73 o 4 -5 1 1380.28 1392.37 34.64 o 5 -5 1 512.41 487.48 10.49 o 6 -5 1 997.89 998.64 24.61 o 7 -5 1 2707.42 2837.89 61.31 o 8 -5 1 40.54 40.64 8.66 o 9 -5 1 0.29 2.08 4.57 o 10 -5 1 989.52 1010.60 69.25 o -10 -4 1 10.02 11.44 12.16 o -9 -4 1 2000.25 2175.40 80.08 o -8 -4 1 213.55 234.05 20.08 o -7 -4 1 2723.02 2802.10 65.27 o -6 -4 1 812.49 786.87 15.67 o -5 -4 1 75.28 57.16 5.76 o -4 -4 1 12052.45 11491.44 267.08 o -3 -4 1 4839.97 4775.66 223.88 o -2 -4 1 1850.22 1853.31 53.22 o -1 -4 1 3347.64 3284.12 64.08 o 0 -4 1 9399.68 8863.81 511.17 o 1 -4 1 3609.28 3557.98 69.35 o 2 -4 1 1545.91 1722.16 48.91 o 3 -4 1 408.44 380.05 7.25 o 4 -4 1 315.11 266.32 6.15 o 5 -4 1 2049.20 2030.81 36.75 o 6 -4 1 147.07 146.13 6.57 o 7 -4 1 3.21 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