#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/82/2218200.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_2218200_Fobs loop_ _publ_author_name 'Song, Wen-Dong' 'Ji, Li-Li' 'Wu, Hong-Mian' _publ_section_title ; Bis(1H-imidazole-\kN^3^)bis(1-naphthaleneacetato-\k^2^O,O')cadmium(II) ; _journal_coeditor_code NG2436 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m653 _journal_volume 64 _journal_year 2008 _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 100.735 _cell_angle_gamma 90.000 _cell_length_a 8.5275 _cell_length_b 17.1596 _cell_length_c 19.1198 _exptl_crystal_F_000 1256.00 _reflns_d_resolution_high 0.8107 _[local]_cod_data_source_file ng2436Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in P2(1)/n' _shelx_refln_list_code 4 _shelx_F_calc_maximum 307.16 _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 94345.40 84643.61 6213.93 o 4 0 0 21351.80 23728.11 1317.54 o 6 0 0 3775.02 4185.44 598.38 o 8 0 0 339.24 307.00 114.25 o 10 0 0 332.41 36.52 105.38 o 1 1 0 1182.78 1174.47 74.59 o 2 1 0 14632.13 14036.39 715.88 o 3 1 0 10424.77 9938.92 443.29 o 4 1 0 1589.31 1580.24 68.91 o 5 1 0 797.34 799.68 48.64 o 6 1 0 2088.42 1863.15 202.60 o 7 1 0 207.08 211.95 82.98 o 8 1 0 2309.53 1900.38 256.15 o 9 1 0 4.12 57.76 59.60 o 10 1 0 2.75 -76.66 65.88 o 0 2 0 3054.00 2862.05 352.65 o 1 2 0 1815.05 1840.78 132.68 o 2 2 0 2753.39 2813.81 141.38 o 3 2 0 1138.88 1001.50 55.96 o 4 2 0 5837.18 6264.64 305.77 o 5 2 0 6938.28 6806.26 332.48 o 6 2 0 939.57 902.50 98.52 o 7 2 0 7.52 2.53 33.02 o 8 2 0 820.12 681.36 114.09 o 9 2 0 363.06 418.90 100.39 o 10 2 0 233.06 208.67 87.92 o 1 3 0 4772.26 4387.24 271.96 o 2 3 0 9826.24 9182.74 564.33 o 3 3 0 9677.50 9021.32 425.42 o 4 3 0 2959.55 3475.71 171.15 o 5 3 0 232.93 235.58 21.02 o 6 3 0 309.95 291.63 51.72 o 7 3 0 1095.79 955.13 131.63 o 8 3 0 24.27 104.64 49.42 o 9 3 0 210.83 118.68 133.70 o 10 3 0 6.00 12.02 69.38 o 0 4 0 17098.57 15398.12 1379.04 o 1 4 0 1178.91 1181.03 63.09 o 2 4 0 4741.06 4372.79 248.23 o 3 4 0 3471.91 3469.92 181.02 o 4 4 0 2.30 0.02 8.71 o 5 4 0 4892.35 5086.02 279.54 o 6 4 0 51.76 13.11 29.94 o 7 4 0 257.48 272.92 53.79 o 8 4 0 13.18 -9.90 39.13 o 9 4 0 417.01 271.09 84.10 o 10 4 0 0.76 67.73 73.56 o 1 5 0 2488.07 2428.17 125.97 o 2 5 0 561.70 554.12 43.84 o 3 5 0 4065.34 4377.96 211.87 o 4 5 0 1536.06 1703.11 77.35 o 5 5 0 196.96 152.40 23.59 o 6 5 0 0.38 7.86 23.53 o 7 5 0 2034.78 1761.39 344.03 o 8 5 0 245.78 179.48 55.75 o 9 5 0 63.11 94.28 64.33 o 10 5 0 5.16 -95.37 63.58 o 0 6 0 35318.91 33403.79 2979.87 o 1 6 0 13.58 20.91 11.25 o 2 6 0 274.23 246.90 29.62 o 3 6 0 168.23 169.04 23.17 o 4 6 0 5950.52 6195.32 305.23 o 5 6 0 891.02 1024.38 105.25 o 6 6 0 401.79 309.53 60.88 o 7 6 0 55.62 16.28 38.34 o 8 6 0 128.76 108.52 50.10 o 9 6 0 173.95 38.26 63.10 o 1 7 0 5103.00 5382.84 274.49 o 2 7 0 10673.53 10950.47 517.02 o 3 7 0 4127.60 4266.02 210.06 o 4 7 0 1879.10 2014.92 104.57 o 5 7 0 157.90 65.89 44.82 o 6 7 0 1430.21 1689.63 129.87 o 7 7 0 45.45 71.15 54.65 o 8 7 0 760.44 690.17 97.74 o 9 7 0 42.51 142.83 100.60 o 0 8 0 21965.01 22411.37 1590.88 o 1 8 0 482.80 530.17 55.18 o 2 8 0 8200.26 8628.66 413.44 o 3 8 0 383.03 425.88 38.99 o 4 8 0 6688.81 7237.46 378.76 o 5 8 0 111.58 40.58 47.97 o 6 8 0 4207.18 4878.63 382.48 o 7 8 0 9.22 -44.70 53.59 o 8 8 0 120.71 92.30 61.40 o 9 8 0 0.52 -21.16 95.91 o 1 9 0 1043.60 1064.61 66.34 o 2 9 0 10174.77 10078.24 483.45 o 3 9 0 891.17 844.97 57.22 o 4 9 0 2539.69 2745.39 165.91 o 5 9 0 440.74 282.22 87.45 o 6 9 0 1001.84 988.91 199.83 o 7 9 0 2.23 6.40 55.65 o 8 9 0 341.62 199.92 120.39 o 9 9 0 60.86 -3.84 96.33 o 0 10 0 3228.24 3636.36 278.22 o 1 10 0 1411.83 1378.19 81.67 o 2 10 0 10.55 11.37 21.94 o 3 10 0 799.21 766.29 76.08 o 4 10 0 1421.87 1459.18 169.00 o 5 10 0 152.33 119.88 45.05 o 6 10 0 137.64 79.18 77.30 o 7 10 0 19.68 78.96 58.25 o 8 10 0 110.81 200.43 111.52 o 9 10 0 145.30 161.69 127.05 o 1 11 0 2152.99 2349.23 170.83 o 2 11 0 1674.25 1888.81 112.07 o 3 11 0 2672.99 3024.66 201.37 o 4 11 0 461.21 552.04 67.09 o 5 11 0 65.31 55.68 31.58 o 6 11 0 6.92 -42.45 51.31 o 7 11 0 807.08 906.92 205.55 o 8 11 0 81.16 145.73 108.11 o 0 12 0 0.14 -6.11 24.03 o 1 12 0 4137.62 4231.55 223.29 o 2 12 0 65.56 74.81 29.97 o 3 12 0 15.68 52.40 25.77 o 4 12 0 2.27 -30.47 24.64 o 5 12 0 903.42 1085.43 135.05 o 6 12 0 2.16 -18.68 54.28 o 7 12 0 0.61 -11.09 86.09 o 8 12 0 26.31 21.16 97.44 o 1 13 0 1231.53 1425.58 89.81 o 2 13 0 612.79 520.34 72.01 o 3 13 0 2471.34 2953.00 236.23 o 4 13 0 204.07 228.36 47.14 o 5 13 0 167.26 171.32 41.86 o 6 13 0 6.95 21.21 55.82 o 7 13 0 597.46 994.72 222.53 o 8 13 0 2.28 102.30 115.44 o 0 14 0 212.45 220.73 45.51 o 1 14 0 909.95 861.38 70.63 o 2 14 0 2.82 31.73 32.56 o 3 14 0 44.66 63.21 32.09 o 4 14 0 314.99 245.59 45.50 o 5 14 0 744.39 729.24 86.66 o 6 14 0 183.49 106.54 70.05 o 7 14 0 19.43 51.37 101.20 o 1 15 0 524.74 452.55 105.36 o 2 15 0 2117.07 2211.42 186.70 o 3 15 0 797.99 845.27 82.30 o 4 15 0 428.87 473.66 83.02 o 5 15 0 7.87 19.48 57.38 o 6 15 0 88.29 80.03 111.43 o 0 16 0 6318.38 6795.02 634.33 o 1 16 0 17.16 6.21 32.62 o 2 16 0 511.47 433.37 77.97 o 3 16 0 24.75 91.05 37.63 o 4 16 0 829.47 1178.68 122.96 o 5 16 0 36.51 170.56 118.26 o 6 16 0 329.73 420.91 154.18 o 1 17 0 7.33 51.53 43.74 o 2 17 0 738.30 647.77 86.15 o 3 17 0 178.36 245.51 117.92 o 4 17 0 202.50 218.78 59.68 o 5 17 0 22.59 47.01 124.49 o 6 17 0 137.45 221.42 138.48 o 0 18 0 463.48 226.79 119.54 o 1 18 0 39.31 87.35 67.35 o 2 18 0 137.19 124.15 51.37 o 3 18 0 16.52 42.46 50.95 o 4 18 0 128.93 163.97 80.13 o 5 18 0 104.24 -52.05 114.16 o 1 19 0 285.21 228.25 79.51 o 2 19 0 75.82 165.90 218.30 o 3 19 0 424.62 461.43 289.51 o 4 19 0 31.28 73.25 79.26 o 0 20 0 6.73 105.03 109.64 o 1 20 0 235.68 354.70 96.08 o 2 20 0 7.02 -22.91 69.18 o 3 20 0 53.92 50.12 79.72 o 1 21 0 122.46 0.68 102.52 o -9 0 1 705.00 459.05 141.21 o -7 0 1 284.76 179.52 85.07 o -5 0 1 6324.18 7215.19 402.03 o -3 0 1 4834.76 4647.70 262.47 o -1 0 1 22012.98 20844.07 1922.84 o 1 0 1 39008.29 40253.44 5393.98 o 3 0 1 11.69 -9.74 15.49 o 5 0 1 4323.35 4292.63 437.63 o 7 0 1 22.74 -2.05 68.60 o 9 0 1 725.96 516.47 157.77 o -10 1 1 3.16 58.01 72.94 o -9 1 1 131.12 8.25 58.18 o -8 1 1 454.73 318.66 84.11 o -7 1 1 1509.60 1135.67 206.32 o -6 1 1 205.68 217.86 25.16 o -5 1 1 179.79 157.14 14.76 o -4 1 1 25.84 51.40 10.57 o -3 1 1 14559.66 14737.32 652.22 o -2 1 1 3262.88 3009.16 132.54 o -1 1 1 3278.12 3088.96 225.04 o 1 1 1 21471.15 20475.29 1734.79 o 2 1 1 23201.56 21652.05 1949.29 o 3 1 1 16671.83 17431.82 1306.01 o 4 1 1 9387.21 9876.61 653.78 o 5 1 1 1.65 32.13 26.50 o 6 1 1 49.08 48.49 32.16 o 7 1 1 1973.32 1771.39 208.87 o 8 1 1 260.51 212.36 73.24 o 9 1 1 103.45 175.72 74.49 o 10 1 1 0.11 -11.23 75.98 o -10 2 1 255.21 147.05 78.88 o -9 2 1 294.26 167.64 132.00 o -8 2 1 303.62 287.82 76.47 o -7 2 1 30.97 32.18 35.77 o -6 2 1 2816.25 3004.47 189.04 o -5 2 1 1966.25 2041.69 91.08 o -4 2 1 12861.61 13218.17 526.73 o -3 2 1 475.91 454.42 26.40 o -2 2 1 3890.23 4096.76 204.29 o -1 2 1 15027.10 14024.51 768.47 o 0 2 1 26719.62 25754.14 1813.72 o 1 2 1 3896.91 3641.13 396.50 o 2 2 1 1263.00 992.58 127.30 o 3 2 1 1749.96 1760.01 139.92 o 4 2 1 16821.01 17066.29 975.49 o 5 2 1 2768.83 3356.24 227.41 o 6 2 1 1751.72 1283.57 154.66 o 7 2 1 42.94 13.58 33.81 o 8 2 1 117.94 141.99 63.23 o 9 2 1 193.97 103.41 68.41 o 10 2 1 118.35 47.18 76.54 o -10 3 1 5.83 -56.33 68.05 o -9 3 1 17.32 17.68 61.28 o -8 3 1 2174.83 2354.22 275.56 o -7 3 1 46.69 77.89 46.48 o -6 3 1 2126.33 2474.64 158.34 o -5 3 1 191.76 180.39 18.77 o -4 3 1 2807.31 2775.97 114.19 o -3 3 1 4816.78 4708.28 207.89 o -2 3 1 10057.29 9426.77 441.77 o -1 3 1 1454.56 1309.64 75.07 o 0 3 1 37.75 51.86 14.72 o 1 3 1 226.50 263.37 23.32 o 2 3 1 11338.94 10733.37 916.76 o 3 3 1 1814.45 1831.74 142.16 o 4 3 1 2902.07 3232.93 176.87 o 5 3 1 31.48 16.92 18.18 o 6 3 1 1622.13 1510.19 143.90 o 7 3 1 258.20 202.64 50.29 o 8 3 1 954.07 980.85 120.58 o 9 3 1 0.39 -16.55 56.55 o 10 3 1 16.84 70.10 82.55 o -10 4 1 377.22 340.77 102.30 o -9 4 1 10.16 31.65 65.84 o -8 4 1 204.14 147.91 49.05 o -7 4 1 218.36 201.18 43.43 o -6 4 1 4075.75 4494.23 272.35 o -5 4 1 29.54 27.30 13.26 o -4 4 1 8511.02 9036.68 380.55 o -3 4 1 484.88 504.85 27.46 o -2 4 1 8769.20 8210.10 364.14 o -1 4 1 14892.75 13578.12 637.41 o 0 4 1 80751.70 66963.41 3101.50 o 1 4 1 7443.46 7269.96 399.24 o 2 4 1 1897.98 1676.83 96.54 o 3 4 1 62.60 41.95 20.36 o 4 4 1 18912.03 20637.44 1175.27 o 5 4 1 1.44 -1.35 17.53 o 6 4 1 3044.20 3455.86 287.22 o 7 4 1 0.13 -28.92 35.38 o 8 4 1 288.61 314.07 63.00 o 9 4 1 0.17 -3.22 61.82 o 10 4 1 210.94 77.80 79.41 o -10 5 1 5.65 14.57 77.22 o -9 5 1 20.33 -61.10 82.59 o -8 5 1 1506.58 984.39 198.12 o -7 5 1 388.65 344.27 129.74 o -6 5 1 1385.04 1479.60 105.95 o -5 5 1 41.57 51.05 15.09 o -4 5 1 3196.72 3478.60 158.58 o -3 5 1 3401.59 3264.87 140.62 o -2 5 1 10788.70 9880.97 468.30 o -1 5 1 1049.70 869.84 55.68 o 0 5 1 851.47 868.18 49.82 o 1 5 1 1710.72 1688.77 90.29 o 2 5 1 9860.63 9851.43 498.44 o 3 5 1 1428.84 1549.50 94.09 o 4 5 1 29.65 40.92 16.38 o 5 5 1 278.20 323.44 50.49 o 6 5 1 2150.82 2178.23 195.50 o 7 5 1 272.94 271.03 76.72 o 8 5 1 916.06 1000.11 118.24 o 9 5 1 40.17 86.66 64.45 o -9 6 1 370.06 502.77 106.43 o -8 6 1 136.46 121.13 64.19 o -7 6 1 1.19 -10.22 35.90 o -6 6 1 547.32 582.09 59.97 o -5 6 1 1878.49 1960.65 124.95 o -4 6 1 3479.86 3857.80 174.87 o -3 6 1 74.78 92.79 13.76 o -2 6 1 942.02 818.33 44.66 o -1 6 1 4209.80 3938.06 224.58 o 0 6 1 11673.29 11909.62 602.68 o 1 6 1 8363.41 7888.15 401.59 o 2 6 1 152.16 137.94 23.13 o 3 6 1 70.71 72.89 17.37 o 4 6 1 2862.19 3166.08 188.58 o 5 6 1 1528.75 1562.96 106.68 o 6 6 1 821.66 680.36 82.41 o 7 6 1 20.76 -24.17 37.10 o 8 6 1 544.70 299.86 64.63 o 9 6 1 391.45 176.97 78.81 o -9 7 1 144.18 146.44 77.04 o -8 7 1 272.09 364.50 111.86 o -7 7 1 838.23 1013.13 113.52 o -6 7 1 986.76 1187.98 100.22 o -5 7 1 200.46 124.24 33.87 o -4 7 1 2317.13 2397.23 121.98 o -3 7 1 6283.27 6377.76 288.57 o -2 7 1 6629.59 7298.45 370.48 o -1 7 1 3141.84 3028.81 176.14 o 0 7 1 768.61 772.36 77.49 o 1 7 1 8153.89 7679.87 387.77 o 2 7 1 4046.38 3878.08 189.41 o 3 7 1 9097.97 9528.00 494.42 o 4 7 1 764.26 884.42 54.20 o 5 7 1 421.56 571.48 81.52 o 6 7 1 63.87 71.66 38.39 o 7 7 1 989.54 1140.10 156.38 o 8 7 1 80.61 59.56 47.46 o 9 7 1 7.34 -27.99 91.72 o -9 8 1 307.51 570.06 160.41 o -8 8 1 12.12 72.18 90.36 o -7 8 1 392.64 365.75 76.19 o -6 8 1 2.94 75.37 35.46 o -5 8 1 2373.93 2510.60 205.88 o -4 8 1 106.81 146.43 28.72 o -3 8 1 14.78 9.94 12.36 o -2 8 1 68.44 51.91 13.92 o -1 8 1 16058.79 15804.89 877.10 o 0 8 1 556.98 665.15 47.74 o 1 8 1 3607.02 3502.94 241.67 o 2 8 1 180.39 219.05 22.03 o 3 8 1 2417.93 2410.10 134.72 o 4 8 1 1.90 -24.23 16.15 o 5 8 1 981.38 1060.16 87.99 o 6 8 1 121.30 179.58 60.85 o 7 8 1 184.31 127.10 63.25 o 8 8 1 51.94 87.39 66.65 o 9 8 1 211.44 192.75 119.80 o -9 9 1 60.35 51.28 97.78 o -8 9 1 146.20 183.53 106.83 o -7 9 1 606.30 544.91 102.88 o -6 9 1 668.85 518.14 67.86 o -5 9 1 2.97 -11.18 32.68 o -4 9 1 879.32 870.34 59.87 o -3 9 1 3792.65 3815.72 203.97 o -2 9 1 2821.39 2894.85 137.30 o -1 9 1 3.19 4.62 14.58 o 0 9 1 38.57 60.42 17.17 o 1 9 1 12823.63 12060.61 612.08 o 2 9 1 23.11 28.03 14.77 o 3 9 1 7398.92 8018.85 421.09 o 4 9 1 124.32 137.10 26.76 o 5 9 1 282.67 219.89 66.57 o 6 9 1 0.43 -74.06 66.55 o 7 9 1 1293.44 1374.88 359.90 o 8 9 1 73.55 115.54 83.96 o 9 9 1 0.92 27.05 101.02 o -9 10 1 94.50 162.71 113.65 o -8 10 1 1.48 11.01 88.91 o -7 10 1 169.97 261.31 77.10 o -6 10 1 670.11 670.28 81.46 o -5 10 1 1914.41 1956.47 143.46 o -4 10 1 714.76 800.32 73.16 o -3 10 1 6.80 11.87 17.95 o -2 10 1 299.22 296.05 39.97 o -1 10 1 2034.80 2120.67 132.48 o 0 10 1 4176.36 4265.15 223.90 o 1 10 1 1040.92 959.91 85.30 o 2 10 1 64.31 47.24 16.26 o 3 10 1 68.12 49.12 20.36 o 4 10 1 2810.03 2796.08 173.71 o 5 10 1 1335.74 1330.97 146.20 o 6 10 1 816.41 853.85 183.36 o 7 10 1 28.31 9.13 62.68 o 8 10 1 104.61 267.96 88.65 o 9 10 1 213.79 93.52 110.75 o -8 11 1 468.63 704.61 180.63 o -7 11 1 125.93 50.34 87.46 o -6 11 1 114.47 55.41 42.91 o -5 11 1 5.46 17.08 30.50 o -4 11 1 1372.21 1507.49 150.01 o -3 11 1 950.39 1105.10 74.29 o -2 11 1 2444.80 2377.46 136.74 o -1 11 1 549.53 405.71 40.47 o 0 11 1 414.21 335.83 32.32 o 1 11 1 1411.73 1451.44 80.19 o 2 11 1 5514.31 5969.62 293.55 o 3 11 1 1411.67 1484.93 118.01 o 4 11 1 252.82 398.81 65.22 o 5 11 1 2.35 31.58 33.06 o 6 11 1 542.79 525.17 139.76 o 7 11 1 107.67 283.09 125.81 o 8 11 1 358.60 307.50 94.97 o -8 12 1 60.85 99.74 104.18 o -7 12 1 2.81 34.47 93.35 o -6 12 1 729.09 766.70 90.43 o -5 12 1 26.32 22.00 33.00 o -4 12 1 1762.20 1894.97 126.69 o -3 12 1 17.24 10.60 21.03 o -2 12 1 1168.51 1065.48 79.48 o -1 12 1 2.71 5.69 20.91 o 0 12 1 6442.01 6461.06 331.72 o 1 12 1 13.31 0.46 17.71 o 2 12 1 122.64 102.04 21.80 o 3 12 1 109.02 172.00 31.75 o 4 12 1 2234.84 2537.68 160.79 o 5 12 1 0.70 1.47 37.89 o 6 12 1 666.92 735.24 169.63 o 7 12 1 23.89 27.39 93.00 o 8 12 1 86.28 105.11 83.62 o -8 13 1 287.58 141.98 122.01 o -7 13 1 1.30 62.20 89.51 o -6 13 1 271.12 319.09 63.66 o -5 13 1 70.47 49.27 36.60 o -4 13 1 743.03 745.65 74.77 o -3 13 1 126.61 109.65 51.11 o -2 13 1 2129.27 2048.36 135.14 o -1 13 1 0.73 -2.79 22.73 o 0 13 1 44.94 45.75 21.20 o 1 13 1 491.93 463.23 41.87 o 2 13 1 1601.27 1703.90 113.68 o 3 13 1 940.09 863.14 71.85 o 4 13 1 686.78 660.07 61.83 o 5 13 1 29.25 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