#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/46/2214611.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_2214611_Fobs loop_ _publ_author_name 'Li, Jin Min' _publ_section_title ; Dichlorido{2,2'-[oxydi(methylene)]dipyridine-\k^3^N,N,N'}cadmium(II) ; _journal_coeditor_code CV2283 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2241 _journal_volume 63 _journal_year 2007 _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 90.000 _cell_angle_gamma 90.000 _cell_length_a 8.1397 _cell_length_b 12.5967 _cell_length_c 13.8232 _exptl_crystal_F_000 752.00 _reflns_d_resolution_high 0.8401 _[local]_cod_data_source_file cv2283Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 70528c in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 263.83 _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 1233.89 1380.66 26.20 o 4 0 0 15245.61 15396.52 456.95 o 6 0 0 1809.64 1867.04 38.79 o 8 0 0 812.47 747.17 39.40 o 1 1 0 3158.48 3390.62 47.13 o 2 1 0 11649.47 11925.69 183.28 o 3 1 0 56.83 62.13 8.16 o 4 1 0 86.57 76.90 6.46 o 5 1 0 482.67 464.91 13.59 o 6 1 0 3165.25 3222.21 43.65 o 7 1 0 198.17 189.73 11.14 o 8 1 0 1426.92 1460.82 35.99 o 9 1 0 286.30 287.25 18.18 o 0 2 0 20572.00 18406.44 590.31 o 1 2 0 7510.67 7731.24 114.05 o 2 2 0 18753.72 18580.30 278.83 o 3 2 0 2032.57 2119.86 27.97 o 4 2 0 19345.56 19890.06 239.20 o 5 2 0 135.45 120.01 4.91 o 6 2 0 183.54 186.94 11.70 o 7 2 0 1603.92 1541.84 37.94 o 8 2 0 278.14 259.56 13.64 o 9 2 0 37.91 57.09 17.55 o 1 3 0 12480.91 12052.26 161.18 o 2 3 0 1208.41 1177.91 20.52 o 3 3 0 1206.52 1251.41 17.76 o 4 3 0 3034.66 3072.96 40.25 o 5 3 0 8021.93 7983.59 100.07 o 6 3 0 209.88 213.01 9.27 o 7 3 0 148.96 135.83 8.34 o 8 3 0 53.50 47.64 7.59 o 9 3 0 532.40 528.19 26.23 o 0 4 0 745.53 741.97 81.38 o 1 4 0 1233.97 1196.12 19.70 o 2 4 0 1965.07 2012.03 33.33 o 3 4 0 12836.18 12878.68 232.52 o 4 4 0 69.39 91.56 9.23 o 5 4 0 79.84 91.06 6.62 o 6 4 0 154.98 137.94 8.27 o 7 4 0 1449.32 1414.52 39.10 o 8 4 0 332.54 331.07 30.78 o 9 4 0 38.47 40.63 10.31 o 1 5 0 10240.55 9865.41 132.56 o 2 5 0 700.55 687.13 16.66 o 3 5 0 12179.56 12130.84 254.57 o 4 5 0 109.86 109.04 5.94 o 5 5 0 4573.46 4552.61 125.41 o 6 5 0 2455.07 2514.09 87.33 o 7 5 0 770.88 724.25 26.39 o 8 5 0 61.01 129.15 60.10 o 9 5 0 543.51 555.74 28.17 o 0 6 0 12173.33 11576.69 248.69 o 1 6 0 3191.28 3210.76 46.05 o 2 6 0 1031.96 992.54 17.00 o 3 6 0 3291.49 3092.00 65.33 o 4 6 0 1545.37 1368.98 26.53 o 5 6 0 341.45 319.73 14.76 o 6 6 0 928.55 919.92 26.35 o 7 6 0 591.26 554.33 20.28 o 8 6 0 106.57 84.81 12.20 o 1 7 0 743.70 666.18 14.84 o 2 7 0 8312.67 8005.72 125.02 o 3 7 0 3255.26 3116.71 52.86 o 4 7 0 132.92 147.74 10.77 o 5 7 0 627.12 561.99 20.62 o 6 7 0 1709.23 1706.24 73.64 o 7 7 0 386.30 364.59 16.94 o 8 7 0 323.49 331.40 29.13 o 0 8 0 7521.25 7294.23 161.69 o 1 8 0 258.14 258.14 18.13 o 2 8 0 44.94 44.32 4.36 o 3 8 0 32.08 23.88 4.03 o 4 8 0 3598.60 3391.56 120.56 o 5 8 0 7.59 0.45 5.35 o 6 8 0 465.60 458.43 18.78 o 7 8 0 3.07 -0.03 6.11 o 8 8 0 401.98 383.28 23.01 o 1 9 0 14.26 13.30 4.42 o 2 9 0 3631.28 3504.99 140.74 o 3 9 0 0.48 5.32 3.40 o 4 9 0 707.72 645.72 35.68 o 5 9 0 129.98 124.47 10.62 o 6 9 0 540.92 495.20 30.33 o 7 9 0 54.08 72.55 9.84 o 0 10 0 1457.57 1369.61 87.28 o 1 10 0 810.97 776.31 26.23 o 2 10 0 19.61 38.65 10.45 o 3 10 0 3469.02 3307.49 120.23 o 4 10 0 1794.09 1772.22 99.67 o 5 10 0 7.99 9.71 6.47 o 6 10 0 9.96 9.42 6.53 o 7 10 0 121.50 138.33 12.58 o 1 11 0 383.33 380.29 23.99 o 2 11 0 142.42 133.95 10.39 o 3 11 0 511.56 524.18 19.14 o 4 11 0 66.63 68.22 9.02 o 5 11 0 651.20 661.77 25.27 o 6 11 0 11.96 18.53 7.68 o 0 12 0 322.66 361.44 28.31 o 1 12 0 2297.15 2308.47 65.49 o 2 12 0 58.02 51.47 7.82 o 3 12 0 1572.41 1517.03 40.99 o 4 12 0 8.09 3.01 8.47 o 5 12 0 19.16 15.64 7.07 o 1 13 0 754.32 785.25 31.08 o 2 13 0 253.89 274.32 22.36 o 3 13 0 410.19 425.96 22.98 o 4 13 0 10.17 7.95 9.52 o 0 14 0 139.40 144.91 20.97 o 1 14 0 145.69 150.67 15.27 o 2 14 0 1.35 -4.46 7.64 o 3 14 0 409.70 437.78 57.98 o -9 0 1 615.06 592.46 36.56 o -7 0 1 4215.31 4122.43 97.63 o -5 0 1 14835.64 15138.65 260.09 o -3 0 1 765.95 778.63 16.99 o -1 0 1 56826.67 46836.70 2050.22 o 1 0 1 2847.08 3159.96 114.52 o 3 0 1 4528.15 4634.97 81.73 o 5 0 1 40.87 64.98 16.42 o 7 0 1 1023.60 964.71 31.90 o 9 0 1 97.15 101.73 17.52 o -9 1 1 158.74 176.03 14.89 o -8 1 1 0.08 -5.14 5.14 o -7 1 1 1110.75 1059.11 28.24 o -6 1 1 1219.62 1195.40 19.38 o -5 1 1 242.07 231.11 8.40 o -4 1 1 1427.04 1467.48 21.13 o -3 1 1 7160.83 6983.26 85.61 o -2 1 1 71.42 114.60 10.65 o -1 1 1 442.26 435.21 7.09 o 0 1 1 5914.71 5578.70 97.81 o 1 1 1 19929.37 21166.03 429.88 o 2 1 1 2970.92 3332.33 57.88 o 3 1 1 6891.15 7159.84 87.71 o 4 1 1 148.25 138.96 4.97 o 5 1 1 4670.68 4872.83 65.39 o 6 1 1 244.30 249.11 8.94 o 7 1 1 2662.82 2657.74 55.47 o 8 1 1 254.02 235.76 13.35 o 9 1 1 97.25 84.29 11.56 o -9 2 1 221.55 239.46 24.11 o -8 2 1 67.12 67.58 8.02 o -7 2 1 970.59 968.94 21.90 o -6 2 1 10.18 12.02 3.24 o -5 2 1 8077.92 8194.76 101.72 o -4 2 1 1657.27 1670.05 23.58 o -3 2 1 3664.95 3751.82 47.42 o -2 2 1 12284.35 12645.48 164.98 o -1 2 1 23356.86 20681.24 362.32 o 0 2 1 6214.80 6646.57 116.82 o 1 2 1 603.61 601.71 11.18 o 2 2 1 69605.02 65449.97 1345.19 o 3 2 1 4264.55 4424.25 67.15 o 4 2 1 484.62 531.40 9.66 o 5 2 1 20.27 21.64 3.49 o 6 2 1 2872.38 2794.43 80.33 o 7 2 1 430.35 396.79 15.84 o 8 2 1 0.12 -3.80 5.18 o 9 2 1 6.32 19.45 8.44 o -9 3 1 12.84 16.92 8.76 o -8 3 1 76.98 62.02 9.84 o -7 3 1 235.69 210.95 9.67 o -6 3 1 5470.95 5552.60 87.31 o -5 3 1 207.74 209.67 6.27 o -4 3 1 6322.74 6622.86 93.40 o -3 3 1 3726.20 3754.78 52.00 o -2 3 1 7519.52 7527.05 99.72 o -1 3 1 12691.97 13068.63 287.35 o 0 3 1 5298.02 5180.81 70.13 o 1 3 1 6783.85 6858.80 92.46 o 2 3 1 5159.73 5314.83 80.31 o 3 3 1 617.36 654.83 12.96 o 4 3 1 6134.30 6518.93 137.31 o 5 3 1 1629.35 1617.12 39.19 o 6 3 1 1136.63 1104.53 23.55 o 7 3 1 350.90 321.83 14.44 o 8 3 1 1209.00 1153.34 31.61 o 9 3 1 288.01 318.48 20.91 o -9 4 1 30.07 31.12 9.73 o -8 4 1 631.56 629.73 27.36 o -7 4 1 2.29 10.68 6.26 o -6 4 1 50.97 38.13 4.99 o -5 4 1 58.72 58.41 4.21 o -4 4 1 6163.55 6232.55 85.01 o -3 4 1 729.86 674.25 12.41 o -2 4 1 10848.68 10998.75 227.70 o -1 4 1 1909.11 1991.15 29.35 o 0 4 1 6206.18 5978.76 81.20 o 1 4 1 2441.73 2472.52 35.27 o 2 4 1 21481.42 20948.95 340.87 o 3 4 1 405.59 381.21 17.76 o 4 4 1 415.58 440.45 9.61 o 5 4 1 11.81 5.20 3.27 o 6 4 1 5744.47 5748.66 137.42 o 7 4 1 36.35 33.05 6.54 o 8 4 1 0.74 -2.51 7.23 o 9 4 1 9.83 8.72 9.27 o -9 5 1 0.26 -7.05 7.05 o -8 5 1 157.40 133.55 15.85 o -7 5 1 277.73 300.31 14.20 o -6 5 1 2982.05 2991.72 82.73 o -5 5 1 469.45 446.90 11.00 o -4 5 1 1028.37 1023.54 19.88 o -3 5 1 213.72 222.17 6.38 o -2 5 1 13401.43 13096.76 175.65 o -1 5 1 4443.73 4537.95 71.53 o 0 5 1 4665.24 4656.79 64.15 o 1 5 1 7769.44 7530.50 102.04 o 2 5 1 12509.94 12270.39 241.08 o 3 5 1 392.92 407.84 10.59 o 4 5 1 4732.45 4605.36 148.44 o 5 5 1 146.11 133.12 7.48 o 6 5 1 53.25 54.16 5.95 o 7 5 1 279.93 272.66 13.85 o 8 5 1 882.45 810.09 34.85 o 9 5 1 2.61 5.23 8.74 o -8 6 1 262.75 254.89 16.46 o -7 6 1 320.72 310.09 14.98 o -6 6 1 380.54 353.95 23.90 o -5 6 1 1614.64 1558.29 57.15 o -4 6 1 2466.66 2342.03 41.05 o -3 6 1 27.68 31.49 4.28 o -2 6 1 4943.79 4897.18 68.71 o -1 6 1 7257.53 7042.45 109.11 o 0 6 1 181.63 169.35 6.56 o 1 6 1 821.66 787.65 14.04 o 2 6 1 2837.22 2764.55 68.73 o 3 6 1 1173.76 1047.36 36.55 o 4 6 1 232.78 240.48 8.48 o 5 6 1 342.99 345.19 18.86 o 6 6 1 1251.17 1202.56 33.08 o 7 6 1 124.68 131.28 20.86 o 8 6 1 4.57 4.42 8.38 o -8 7 1 6.83 6.32 6.48 o -7 7 1 505.76 498.28 19.62 o -6 7 1 251.70 243.26 13.25 o -5 7 1 12.70 18.04 4.14 o -4 7 1 65.80 69.11 6.89 o -3 7 1 5472.04 5167.63 120.88 o -2 7 1 5726.14 5494.48 128.20 o -1 7 1 54.47 49.31 5.62 o 0 7 1 18.45 22.86 4.77 o 1 7 1 6912.19 6536.42 94.31 o 2 7 1 2800.26 2587.57 48.60 o 3 7 1 271.96 238.82 8.74 o 4 7 1 1161.21 1042.82 26.87 o 5 7 1 3866.46 3796.39 89.27 o 6 7 1 73.77 74.69 8.70 o 7 7 1 452.31 448.82 19.36 o 8 7 1 1.72 1.76 8.06 o -8 8 1 0.37 -0.38 6.76 o -7 8 1 210.98 210.94 13.53 o -6 8 1 95.98 98.22 12.58 o -5 8 1 1784.41 1778.57 87.28 o -4 8 1 174.44 161.46 8.31 o -3 8 1 1176.80 1071.92 25.11 o -2 8 1 112.90 95.91 7.38 o -1 8 1 10725.41 10075.20 159.06 o 0 8 1 163.81 142.11 6.80 o 1 8 1 117.25 126.34 6.83 o 2 8 1 8.54 12.57 4.47 o 3 8 1 4418.26 4156.02 93.70 o 4 8 1 76.22 72.23 7.69 o 5 8 1 1378.56 1319.86 43.13 o 6 8 1 140.31 135.03 11.27 o 7 8 1 359.93 343.98 23.47 o 8 8 1 19.73 22.35 10.88 o -7 9 1 611.98 620.97 36.87 o -6 9 1 8.93 4.68 5.84 o -5 9 1 137.33 148.02 15.70 o -4 9 1 591.86 584.82 33.59 o -3 9 1 2057.32 1980.68 105.35 o -2 9 1 7.52 11.82 4.52 o -1 9 1 483.70 467.87 15.66 o 0 9 1 572.75 550.03 14.36 o 1 9 1 2460.76 2309.25 52.94 o 2 9 1 61.63 69.50 5.45 o 3 9 1 542.34 467.10 13.59 o 4 9 1 1074.64 1033.07 30.78 o 5 9 1 2402.86 2385.72 58.46 o 6 9 1 3.77 -1.78 5.85 o 7 9 1 362.30 335.10 17.44 o -7 10 1 61.24 63.98 9.67 o -6 10 1 59.48 49.76 8.38 o -5 10 1 719.42 680.71 29.33 o -4 10 1 2324.74 2219.32 103.76 o -3 10 1 311.13 274.68 19.40 o -2 10 1 1172.22 1097.83 28.55 o -1 10 1 3071.51 2959.33 73.42 o 0 10 1 724.34 695.25 17.31 o 1 10 1 13.34 20.23 8.22 o 2 10 1 455.96 449.20 15.54 o 3 10 1 3167.69 3047.95 75.33 o 4 10 1 49.53 59.61 10.52 o 5 10 1 78.98 81.93 9.60 o 6 10 1 99.93 97.66 10.19 o 7 10 1 178.49 188.79 14.29 o -6 11 1 274.62 259.80 17.35 o -5 11 1 0.10 -4.76 5.66 o -4 11 1 35.09 30.20 7.02 o -3 11 1 194.52 187.98 15.39 o -2 11 1 610.83 586.98 23.99 o -1 11 1 217.97 220.18 11.87 o 0 11 1 1410.14 1438.94 49.12 o 1 11 1 1410.50 1339.17 66.68 o 2 11 1 588.31 582.74 20.02 o 3 11 1 56.20 55.82 6.46 o 4 11 1 1512.34 1509.08 53.66 o 5 11 1 225.21 266.31 15.59 o 6 11 1 30.73 21.95 7.82 o -5 12 1 48.07 44.31 11.60 o -4 12 1 1073.30 1048.66 101.57 o -3 12 1 12.68 10.90 6.41 o -2 12 1 1043.80 994.01 28.89 o -1 12 1 42.41 30.94 8.84 o 0 12 1 758.46 769.85 29.52 o 1 12 1 188.19 203.23 15.74 o 2 12 1 634.24 622.39 21.72 o 3 12 1 19.42 8.71 8.75 o 4 12 1 175.96 217.34 13.88 o 5 12 1 63.65 72.42 10.04 o -4 13 1 113.02 108.77 16.96 o -3 13 1 5.47 9.37 6.75 o -2 13 1 753.44 789.87 41.85 o -1 13 1 96.37 105.20 12.71 o 0 13 1 466.26 452.10 25.66 o 1 13 1 80.48 78.88 11.21 o 2 13 1 280.58 319.98 16.31 o 3 13 1 95.60 95.25 13.74 o 4 13 1 540.04 592.38 30.68 o -3 14 1 5.05 -2.12 6.30 o -2 14 1 46.27 43.59 10.82 o -1 14 1 566.58 657.83 29.30 o 0 14 1 185.91 186.11 16.49 o 1 14 1 149.59 172.98 15.85 o 2 14 1 343.95 383.93 22.41 o 3 14 1 327.24 353.12 24.07 o -8 0 2 529.68 537.90 31.89 o -6 0 2 2607.17 2676.68 65.55 o -4 0 2 1956.58 2085.38 40.65 o -2 0 2 39.15 33.72 4.62 o 0 0 2 14532.43 13893.48 402.57 o 2 0 2 21742.59 24210.30 520.77 o 4 0 2 1190.40 1247.60 46.27 o 6 0 2 806.49 778.96 26.38 o 8 0 2 1158.29 1061.73 51.13 o -9 1 2 71.22 74.25 10.42 o -8 1 2 1116.80 1136.88 29.79 o -7 1 2 457.91 449.07 16.97 o -6 1 2 141.75 124.22 5.60 o -5 1 2 117.44 119.77 6.54 o -4 1 2 14685.66 14725.52 178.19 o -3 1 2 81.69 86.02 6.96 o -2 1 2 3892.80 4108.69 51.05 o -1 1 2 71.42 117.51 14.58 o 0 1 2 22595.00 21367.88 441.97 o 1 1 2 11511.60 12205.48 423.65 o 2 1 2 7272.39 8239.70 146.40 o 3 1 2 1144.75 1251.28 50.32 o 4 1 2 12037.50 13001.54 177.66 o 5 1 2 3.61 11.54 2.88 o 6 1 2 766.58 742.85 18.13 o 7 1 2 171.64 164.96 11.39 o 8 1 2 1157.14 1174.82 32.11 o 9 1 2 129.61 118.59 14.89 o -9 2 2 254.36 269.43 24.86 o -8 2 2 672.23 674.42 21.79 o -7 2 2 46.52 84.27 31.11 o -6 2 2 1045.87 1047.24 17.81 o -5 2 2 8986.06 9165.43 113.44 o -4 2 2 319.30 317.61 7.12 o -3 2 2 9063.88 9249.34 112.63 o -2 2 2 7606.88 7601.65 100.55 o -1 2 2 948.44 893.63 18.26 o 0 2 2 2467.05 2586.81 40.56 o 1 2 2 20518.58 21352.96 422.56 o 2 2 2 1753.46 2126.23 35.48 o 3 2 2 309.21 339.40 14.11 o 4 2 2 2852.93 3085.52 59.63 o 5 2 2 409.22 377.99 10.63 o 6 2 2 938.77 937.18 36.38 o 7 2 2 370.86 359.03 15.26 o 8 2 2 158.74 156.73 11.88 o 9 2 2 377.01 373.92 21.78 o -9 3 2 15.56 23.70 15.13 o -8 3 2 378.49 359.44 19.61 o -7 3 2 716.63 693.07 17.97 o -6 3 2 163.26 143.04 6.88 o -5 3 2 628.00 642.55 11.99 o -4 3 2 2297.49 2287.62 34.16 o -3 3 2 8211.83 8299.14 110.45 o -2 3 2 6.03 9.69 2.95 o -1 3 2 77.36 112.48 5.80 o 0 3 2 11567.88 11319.28 204.25 o 1 3 2 19051.63 18979.54 277.44 o 2 3 2 213.01 210.64 4.90 o 3 3 2 11067.88 12193.30 344.28 o 4 3 2 3170.26 3236.43 97.40 o 5 3 2 161.77 176.76 6.56 o 6 3 2 830.07 764.35 36.92 o 7 3 2 1610.27 1516.17 44.58 o 8 3 2 408.07 436.86 18.48 o 9 3 2 123.29 120.05 11.62 o -9 4 2 478.40 520.25 26.04 o -8 4 2 84.29 82.03 8.69 o -7 4 2 92.31 83.70 8.10 o -6 4 2 76.42 76.72 6.35 o -5 4 2 4511.07 4603.94 79.85 o -4 4 2 170.44 182.26 6.08 o -3 4 2 17173.79 17655.57 297.03 o -2 4 2 12.10 18.30 4.34 o -1 4 2 13915.95 13919.31 241.40 o 0 4 2 657.12 702.21 12.89 o 1 4 2 14191.73 13317.66 207.51 o 2 4 2 128.10 124.47 4.87 o 3 4 2 417.57 372.37 23.06 o 4 4 2 3177.45 3263.59 121.93 o 5 4 2 5088.82 5073.31 219.33 o 6 4 2 524.14 457.21 15.80 o 7 4 2 567.99 548.54 19.43 o 8 4 2 0.36 6.62 6.05 o 9 4 2 428.72 442.75 25.21 o -9 5 2 41.08 39.40 18.24 o -8 5 2 18.96 20.71 6.62 o -7 5 2 1187.81 1148.73 30.62 o -6 5 2 254.11 234.29 9.83 o -5 5 2 58.00 68.39 5.76 o -4 5 2 1148.16 1118.22 19.29 o -3 5 2 4265.14 4236.82 71.64 o -2 5 2 14.92 12.05 6.05 o -1 5 2 6398.08 6541.49 155.42 o 0 5 2 264.65 239.44 5.82 o 1 5 2 4638.60 4576.79 63.39 o 2 5 2 579.43 537.97 12.18 o 3 5 2 5811.20 5913.10 178.12 o 4 5 2 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