#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2209943.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_2209943_Fobs loop_ _publ_author_name 'Ping, Lin' 'Wang, Zhi-Cheng' 'Ng, Seik Weng' _publ_section_title ; Poly[(\m~2~-4,4'-bipyridine-\k^2^N:N')bis(\m~2~-p-toluenesulfonato-\k^2^O:O')cadmium(II)] ; _journal_coeditor_code LH2133 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1878 _journal_page_last m1879 _journal_volume 62 _journal_year 2006 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 96.917 _cell_angle_gamma 90.000 _cell_length_a 9.7585 _cell_length_b 18.2902 _cell_length_c 14.2455 _exptl_crystal_F_000 1232.00 _reflns_d_resolution_high 0.7697 _[local]_cod_data_source_file lh2133Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 302.50 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 3239.79 3307.03 56.57 o 4 0 0 7232.25 8160.45 131.76 o 6 0 0 25215.07 25185.20 371.63 o 8 0 0 2311.02 2512.85 192.55 o 10 0 0 2111.85 2064.97 102.45 o 12 0 0 4027.95 4147.42 223.51 o 1 1 0 70.81 49.29 6.06 o 2 1 0 14727.89 15201.48 162.21 o 3 1 0 2136.72 2103.63 33.17 o 4 1 0 563.48 561.50 40.05 o 5 1 0 109.01 101.03 13.17 o 6 1 0 2.10 121.38 57.69 o 7 1 0 23.75 17.16 22.23 o 8 1 0 128.37 164.04 27.35 o 9 1 0 211.14 283.12 42.81 o 10 1 0 105.14 145.98 36.79 o 11 1 0 109.48 106.72 46.27 o 12 1 0 10.02 87.10 49.88 o 1 2 0 6259.33 6203.31 106.96 o 2 2 0 13809.52 14455.69 181.56 o 3 2 0 60153.29 61656.07 625.29 o 4 2 0 5698.51 5839.30 80.71 o 5 2 0 1746.94 1681.91 35.11 o 6 2 0 14747.08 15373.61 168.48 o 7 2 0 94.40 85.30 34.04 o 8 2 0 3497.48 3666.39 86.54 o 9 2 0 10335.77 10153.52 198.25 o 10 2 0 571.78 564.43 58.19 o 11 2 0 470.20 489.78 56.77 o 12 2 0 1936.51 1957.35 110.37 o 1 3 0 10506.40 10830.13 163.23 o 2 3 0 4606.10 4458.08 75.49 o 3 3 0 1766.88 1797.17 43.91 o 4 3 0 19.15 7.38 9.65 o 5 3 0 796.97 838.05 31.39 o 6 3 0 10.83 -12.86 18.97 o 7 3 0 1270.66 1230.43 43.56 o 8 3 0 5.82 -0.64 18.47 o 9 3 0 0.01 113.97 31.71 o 10 3 0 72.96 34.25 32.21 o 11 3 0 383.43 254.27 48.66 o 12 3 0 2.24 -12.65 67.74 o 0 4 0 1976.56 1851.06 60.18 o 1 4 0 1218.06 1198.38 36.61 o 2 4 0 6831.85 6819.03 136.54 o 3 4 0 14989.52 13777.15 157.10 o 4 4 0 8702.57 9013.48 114.51 o 5 4 0 22464.37 23154.37 260.64 o 6 4 0 54.96 62.21 17.01 o 7 4 0 3983.75 3805.69 99.97 o 8 4 0 287.49 334.57 40.97 o 9 4 0 9554.84 9881.31 198.05 o 10 4 0 447.12 474.39 51.94 o 11 4 0 2376.08 2541.05 123.50 o 12 4 0 9.18 -35.52 59.06 o 1 5 0 3332.90 3071.31 82.49 o 2 5 0 1426.23 1317.19 35.18 o 3 5 0 51.08 -5.08 17.93 o 4 5 0 3307.15 3184.22 55.39 o 5 5 0 142.80 196.89 20.23 o 6 5 0 5.93 -19.29 12.86 o 7 5 0 419.97 426.11 35.72 o 8 5 0 432.86 439.91 37.81 o 9 5 0 1.68 38.73 31.21 o 10 5 0 175.88 175.08 40.80 o 11 5 0 56.36 125.21 42.54 o 12 5 0 8.06 -0.98 42.24 o 0 6 0 1803.99 1595.12 81.20 o 1 6 0 12645.23 11744.00 171.48 o 2 6 0 1365.24 1306.02 36.07 o 3 6 0 12570.59 11661.21 159.38 o 4 6 0 548.98 592.52 31.35 o 5 6 0 22591.97 23002.81 262.17 o 6 6 0 1355.91 1343.21 50.42 o 7 6 0 6125.46 6290.88 120.05 o 8 6 0 2.95 0.21 21.97 o 9 6 0 4877.54 4981.18 114.27 o 10 6 0 2.95 -29.91 28.95 o 11 6 0 2492.31 2511.92 139.97 o 12 6 0 601.83 592.95 135.98 o 1 7 0 976.89 1022.99 43.31 o 2 7 0 470.76 449.87 21.37 o 3 7 0 318.89 341.65 27.84 o 4 7 0 172.38 144.68 21.76 o 5 7 0 111.66 57.09 40.63 o 6 7 0 294.51 323.52 32.23 o 7 7 0 85.33 30.33 24.40 o 8 7 0 658.67 674.76 45.76 o 9 7 0 26.49 42.70 29.20 o 10 7 0 311.62 282.88 48.62 o 11 7 0 7.20 35.68 38.96 o 12 7 0 22.73 -7.28 42.09 o 0 8 0 18820.43 17479.35 620.87 o 1 8 0 4576.19 4111.67 57.91 o 2 8 0 9584.15 9481.34 120.69 o 3 8 0 4015.03 4278.58 81.40 o 4 8 0 10937.72 11377.29 166.85 o 5 8 0 5954.57 6010.61 110.37 o 6 8 0 11483.79 11185.80 175.27 o 7 8 0 4202.19 4267.56 97.63 o 8 8 0 424.63 383.14 65.76 o 9 8 0 1578.79 1569.39 67.96 o 10 8 0 1345.88 1289.73 81.47 o 11 8 0 1497.39 1614.71 92.82 o 1 9 0 333.75 249.96 26.50 o 2 9 0 42.35 -6.75 22.73 o 3 9 0 4.91 -4.88 13.07 o 4 9 0 5.19 -8.13 20.25 o 5 9 0 411.68 422.45 35.61 o 6 9 0 28.61 63.56 25.20 o 7 9 0 30.82 14.52 34.63 o 8 9 0 2228.52 2170.83 75.61 o 9 9 0 9.91 -1.74 30.47 o 10 9 0 88.49 56.36 35.47 o 11 9 0 521.29 570.45 68.05 o 0 10 0 23588.90 23909.86 346.32 o 1 10 0 920.26 908.46 29.93 o 2 10 0 11691.44 11221.35 144.40 o 3 10 0 1351.23 1347.55 40.83 o 4 10 0 10917.61 10812.31 166.83 o 5 10 0 599.52 486.84 49.96 o 6 10 0 5075.14 5146.76 109.05 o 7 10 0 61.56 51.59 26.68 o 8 10 0 2773.57 2890.80 88.10 o 9 10 0 108.48 109.04 35.25 o 10 10 0 2126.45 2059.54 83.55 o 11 10 0 64.22 42.90 46.82 o 1 11 0 4289.58 4141.20 73.39 o 2 11 0 672.96 945.98 54.10 o 3 11 0 15.95 -31.81 21.21 o 4 11 0 306.60 341.42 34.80 o 5 11 0 2444.49 2317.37 69.71 o 6 11 0 164.25 169.78 31.57 o 7 11 0 836.60 789.85 51.69 o 8 11 0 855.83 915.81 70.49 o 9 11 0 19.81 19.37 32.72 o 10 11 0 0.12 36.27 38.73 o 11 11 0 619.73 566.41 96.35 o 0 12 0 11915.54 11907.78 273.06 o 1 12 0 3424.99 3538.98 69.77 o 2 12 0 7988.20 7983.95 117.86 o 3 12 0 326.75 322.26 34.04 o 4 12 0 6419.54 6439.08 144.73 o 5 12 0 1896.52 1865.66 79.90 o 6 12 0 1970.99 1931.67 81.41 o 7 12 0 216.93 235.70 50.33 o 8 12 0 2692.36 2583.34 114.29 o 9 12 0 773.13 732.64 59.38 o 10 12 0 1265.01 1292.79 107.03 o 1 13 0 268.85 332.29 29.69 o 2 13 0 6411.93 6262.35 103.22 o 3 13 0 1.44 -14.75 24.22 o 4 13 0 3942.21 4099.02 95.77 o 5 13 0 462.81 539.16 67.47 o 6 13 0 13.57 62.69 30.98 o 7 13 0 1104.97 1081.33 96.34 o 8 13 0 362.33 380.75 46.66 o 9 13 0 18.76 66.87 39.72 o 10 13 0 355.95 311.54 53.33 o 0 14 0 6165.59 6448.98 207.19 o 1 14 0 7175.37 7466.92 117.50 o 2 14 0 962.31 909.01 50.07 o 3 14 0 2562.12 2565.97 75.98 o 4 14 0 575.53 596.88 45.81 o 5 14 0 4257.89 4204.69 102.45 o 6 14 0 2070.59 2132.39 76.53 o 7 14 0 1754.67 1738.45 76.01 o 8 14 0 102.94 88.76 39.20 o 9 14 0 2001.62 2069.68 87.20 o 10 14 0 257.15 243.64 62.42 o 1 15 0 773.41 839.00 66.71 o 2 15 0 1967.74 1860.93 66.00 o 3 15 0 4.29 88.05 51.24 o 4 15 0 977.12 994.73 56.09 o 5 15 0 1224.94 1369.00 86.98 o 6 15 0 274.40 237.83 41.49 o 7 15 0 281.14 302.95 44.71 o 8 15 0 170.74 166.76 42.31 o 9 15 0 44.17 1.53 62.56 o 0 16 0 55.31 4.99 38.66 o 1 16 0 2901.97 3035.77 83.62 o 2 16 0 160.25 138.42 34.10 o 3 16 0 7332.56 7394.17 141.85 o 4 16 0 338.63 291.68 40.95 o 5 16 0 2422.83 2273.82 80.09 o 6 16 0 43.50 69.83 36.16 o 7 16 0 1549.95 1512.80 85.50 o 8 16 0 93.21 28.96 51.54 o 9 16 0 2755.09 2932.02 217.98 o 1 17 0 378.82 380.54 56.92 o 2 17 0 68.19 24.39 38.79 o 3 17 0 14.81 87.67 36.71 o 4 17 0 262.67 272.43 41.60 o 5 17 0 800.64 684.94 94.36 o 6 17 0 0.15 6.44 36.65 o 7 17 0 93.04 126.84 44.88 o 8 17 0 0.97 -37.64 40.31 o 0 18 0 2256.23 2399.85 113.49 o 1 18 0 795.39 755.78 79.77 o 2 18 0 947.24 952.28 69.20 o 3 18 0 4092.85 4189.27 124.45 o 4 18 0 1000.03 1069.73 78.39 o 5 18 0 1008.01 826.84 62.24 o 6 18 0 2115.23 2212.74 86.85 o 7 18 0 484.11 367.60 54.76 o 8 18 0 349.30 293.53 58.89 o 1 19 0 151.54 148.20 47.56 o 2 19 0 348.64 273.43 52.89 o 3 19 0 23.51 52.86 43.13 o 4 19 0 41.53 -11.13 42.98 o 5 19 0 233.46 174.67 46.13 o 6 19 0 13.80 2.19 42.86 o 7 19 0 41.01 20.96 44.77 o 0 20 0 5542.28 6671.88 288.91 o 1 20 0 19.93 -39.82 49.14 o 2 20 0 1503.39 1655.63 86.56 o 3 20 0 202.61 153.86 52.04 o 4 20 0 1379.69 1539.63 91.33 o 5 20 0 101.57 41.97 49.21 o 6 20 0 2688.85 2862.42 151.09 o 1 21 0 183.80 102.58 50.59 o 2 21 0 0.66 3.16 47.67 o 3 21 0 1.82 26.31 49.42 o 4 21 0 60.85 196.99 57.92 o 5 21 0 47.40 81.21 75.28 o 0 22 0 1669.18 1689.67 173.63 o 1 22 0 268.24 192.32 74.15 o 2 22 0 808.79 630.72 73.52 o 3 22 0 495.51 531.46 71.19 o 4 22 0 696.45 718.26 77.99 o 1 23 0 22.54 -8.41 68.34 o 2 23 0 56.16 75.63 60.10 o 3 23 0 0.31 99.00 58.24 o -11 0 1 208.72 438.26 86.71 o -9 0 1 156.64 161.54 44.84 o -7 0 1 308.02 303.87 49.33 o -5 0 1 133.59 133.24 19.78 o -3 0 1 6149.91 6503.64 104.95 o 1 0 1 138.61 73.45 18.36 o 3 0 1 111.24 81.81 32.56 o 5 0 1 1.89 79.47 36.86 o 7 0 1 699.66 755.49 57.54 o 9 0 1 59.12 137.23 44.32 o 11 0 1 116.78 157.31 69.37 o -12 1 1 3869.12 3908.26 153.13 o -11 1 1 90.80 138.64 62.13 o -10 1 1 4497.47 4631.54 217.30 o -9 1 1 3321.69 3084.69 84.06 o -8 1 1 149.99 215.96 39.91 o -7 1 1 2123.04 2151.62 58.39 o -6 1 1 24204.76 23477.34 242.61 o -5 1 1 6464.76 7212.49 89.40 o -4 1 1 24308.67 24966.41 245.78 o -3 1 1 8017.11 8390.51 91.31 o -2 1 1 8158.43 9005.27 101.89 o -1 1 1 1694.90 1843.72 34.12 o 1 1 1 9235.97 8824.15 124.44 o 2 1 1 91505.79 96203.95 1129.96 o 3 1 1 5083.60 5088.92 67.16 o 4 1 1 20234.89 21282.04 212.81 o 5 1 1 10038.64 10541.79 120.18 o 6 1 1 11864.31 11423.86 145.89 o 7 1 1 223.45 273.69 24.69 o 8 1 1 8886.96 9275.87 155.35 o 9 1 1 1463.45 1420.39 60.13 o 10 1 1 1562.55 1758.99 98.52 o 11 1 1 966.55 860.61 68.46 o 12 1 1 1581.02 1529.67 100.38 o -12 2 1 3.44 111.20 77.63 o -11 2 1 226.80 161.10 44.22 o -10 2 1 459.37 406.38 57.55 o -9 2 1 511.52 626.50 52.35 o -8 2 1 93.73 42.42 24.19 o -7 2 1 86.60 38.84 34.75 o -6 2 1 1087.29 1175.97 34.84 o -5 2 1 335.43 416.86 19.88 o -4 2 1 896.86 849.37 38.48 o -3 2 1 49.24 26.33 13.53 o -2 2 1 6981.59 7082.83 158.62 o -1 2 1 91.62 92.46 8.22 o 0 2 1 4206.83 4014.43 209.79 o 1 2 1 490.72 510.47 15.30 o 2 2 1 1944.89 1978.34 32.94 o 3 2 1 3158.12 3098.56 48.87 o 4 2 1 32.54 20.41 8.93 o 5 2 1 1712.68 1841.38 37.77 o 6 2 1 0.20 15.57 20.23 o 7 2 1 124.63 86.30 24.95 o 8 2 1 159.52 252.35 52.74 o 9 2 1 282.34 377.14 55.40 o 10 2 1 65.72 154.85 57.88 o 11 2 1 7.08 35.14 64.22 o 12 2 1 1.93 14.73 70.03 o -12 3 1 808.64 592.33 76.02 o -11 3 1 358.69 265.66 48.64 o -10 3 1 1029.08 1174.37 71.46 o -9 3 1 7122.57 7507.72 164.40 o -8 3 1 698.40 722.83 44.01 o -7 3 1 10073.29 10391.56 143.91 o -6 3 1 8134.61 8413.83 118.21 o -5 3 1 830.22 792.44 37.31 o -4 3 1 2916.90 2834.18 49.98 o -3 3 1 17371.03 17217.84 233.50 o -2 3 1 22256.17 23631.48 409.69 o -1 3 1 53893.24 57138.75 930.29 o 0 3 1 4171.41 3820.55 92.32 o 1 3 1 940.32 1073.64 21.49 o 2 3 1 10012.59 9543.26 118.97 o 3 3 1 6929.52 6298.19 94.72 o 4 3 1 8116.61 8136.72 105.61 o 5 3 1 14286.01 14081.16 170.25 o 6 3 1 4469.55 4453.20 76.94 o 7 3 1 44.13 46.49 18.78 o 8 3 1 1790.07 1772.04 61.02 o 9 3 1 10160.58 10130.87 200.97 o 10 3 1 477.88 476.77 51.38 o 11 3 1 3238.00 3342.10 115.38 o 12 3 1 292.41 303.28 106.88 o -12 4 1 185.78 109.96 49.67 o -11 4 1 19.57 -18.01 35.36 o -10 4 1 57.70 36.24 34.02 o -9 4 1 814.70 974.91 64.00 o -8 4 1 58.25 29.66 28.62 o -7 4 1 962.50 952.06 89.60 o -6 4 1 787.04 774.63 33.98 o -5 4 1 22.60 -17.34 28.64 o -4 4 1 86.60 90.92 13.58 o -3 4 1 296.83 359.54 21.36 o -2 4 1 620.48 599.66 19.04 o -1 4 1 5788.90 5887.25 81.25 o 0 4 1 1189.59 1149.42 21.40 o 1 4 1 765.44 655.71 27.94 o 2 4 1 3322.74 3454.63 50.75 o 3 4 1 1650.05 1617.02 42.36 o 4 4 1 507.55 539.53 24.11 o 5 4 1 364.84 394.19 23.69 o 6 4 1 800.10 825.25 34.79 o 7 4 1 137.15 136.43 21.98 o 8 4 1 1.62 -20.10 19.97 o 9 4 1 196.63 311.46 48.65 o 10 4 1 71.32 61.48 35.16 o 11 4 1 66.10 170.12 48.18 o 12 4 1 33.95 -5.61 41.76 o -12 5 1 49.07 23.82 43.29 o -11 5 1 2879.71 2690.82 106.88 o -10 5 1 0.57 -19.37 32.53 o -9 5 1 6352.86 6635.28 166.07 o -8 5 1 336.72 330.02 34.48 o -7 5 1 9007.38 9126.74 214.03 o -6 5 1 58.17 63.13 20.58 o -5 5 1 15907.17 16476.46 195.47 o -4 5 1 122.26 125.45 18.37 o -3 5 1 13966.05 13603.53 240.79 o -2 5 1 5262.55 4957.50 69.81 o -1 5 1 27438.88 26843.62 340.62 o 0 5 1 296.82 375.26 14.83 o 1 5 1 7258.49 7046.78 72.04 o 2 5 1 641.57 606.81 22.75 o 3 5 1 8183.07 7325.12 94.99 o 4 5 1 3947.35 3796.17 85.34 o 5 5 1 17939.39 17777.28 209.43 o 6 5 1 51.29 45.84 16.87 o 7 5 1 2890.43 2889.88 74.79 o 8 5 1 24.10 -19.21 27.40 o 9 5 1 6588.08 6520.16 153.48 o 10 5 1 372.44 307.81 54.88 o 11 5 1 2805.68 2858.28 109.48 o 12 5 1 201.60 152.78 48.73 o -12 6 1 439.90 395.27 59.13 o -11 6 1 5.21 21.25 55.63 o -10 6 1 198.73 199.13 43.78 o -9 6 1 46.15 31.94 27.34 o -8 6 1 7.80 10.65 21.44 o -7 6 1 415.16 334.20 39.74 o -6 6 1 1439.65 1449.79 52.16 o -5 6 1 0.10 -47.84 35.92 o -4 6 1 684.25 683.34 33.18 o -3 6 1 42.81 2.13 21.81 o -2 6 1 133.50 110.87 12.79 o -1 6 1 16.19 7.34 24.28 o 0 6 1 58.78 -3.87 8.14 o 1 6 1 3280.58 3019.37 48.64 o 2 6 1 594.32 537.10 17.84 o 3 6 1 8.12 -11.49 9.35 o 4 6 1 148.82 136.24 16.11 o 5 6 1 87.52 77.82 16.53 o 6 6 1 671.08 853.43 42.15 o 7 6 1 0.75 1.63 20.23 o 8 6 1 575.15 605.08 48.21 o 9 6 1 31.10 84.78 33.69 o 10 6 1 6.47 -2.96 31.99 o 11 6 1 4.13 56.02 41.45 o 12 6 1 232.91 191.95 57.77 o -12 7 1 832.56 694.79 70.15 o -11 7 1 1721.03 1830.22 94.13 o -10 7 1 1070.05 1093.26 74.71 o -9 7 1 2282.60 2276.47 116.50 o -8 7 1 62.93 30.81 25.15 o -7 7 1 5761.74 5688.82 114.78 o -6 7 1 3945.16 4088.85 89.47 o -5 7 1 14675.25 15070.42 210.99 o -4 7 1 2758.07 2832.25 64.71 o -3 7 1 14245.18 14372.18 192.47 o -2 7 1 3837.55 3868.27 64.79 o -1 7 1 18113.01 17376.85 195.00 o 0 7 1 8325.83 7811.13 124.27 o 1 7 1 4268.96 3735.33 52.47 o 2 7 1 4339.99 4046.23 55.39 o 3 7 1 6225.02 5780.23 96.01 o 4 7 1 2810.33 3095.36 59.45 o 5 7 1 8862.86 8816.19 140.55 o 6 7 1 9675.98 9457.95 153.39 o 7 7 1 7710.39 7797.22 139.86 o 8 7 1 674.30 644.55 50.06 o 9 7 1 3697.05 3644.61 97.67 o 10 7 1 81.60 27.80 39.73 o 11 7 1 2620.90 2694.17 109.37 o -11 8 1 3.41 43.86 42.91 o -10 8 1 163.34 164.99 44.88 o -9 8 1 62.69 75.26 32.45 o -8 8 1 250.88 180.76 41.18 o -7 8 1 89.48 147.20 28.65 o -6 8 1 2422.22 2446.58 70.49 o -5 8 1 279.64 283.70 30.41 o -4 8 1 23.39 -23.21 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