#------------------------------------------------------------------------------ #$Date: 2009-05-05 17:46:52 +0300 (Tue, 05 May 2009) $ #$Revision: 697 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2218963.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_2218963_Fobs loop_ _publ_author_name 'Li, Jin-Min' _publ_section_title ; Dichlorido[1-(1,10-phenanthrolin-2-yl)-2-pyridone]cadmium(II) ; _journal_coeditor_code CV2426 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m992 _journal_volume 64 _journal_year 2008 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 97.728 _cell_angle_gamma 90.000 _cell_length_a 7.5623 _cell_length_b 14.1050 _cell_length_c 15.1554 _exptl_crystal_F_000 896.00 _reflns_d_resolution_high 0.7828 _[local]_cod_data_source_file cv2426Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 70607bm in P2(1)/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 333.26 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 2137.04 2449.22 79.27 o 2 0 0 111064.53 123563.91 1575.34 o 3 0 0 4472.34 4436.97 110.27 o 4 0 0 477.66 603.42 52.97 o 5 0 0 1728.13 1647.68 88.99 o 6 0 0 546.49 432.20 156.56 o 7 0 0 152.30 216.55 78.44 o 8 0 0 627.76 440.66 164.98 o 9 0 0 223.18 309.14 182.71 o 1 1 0 15160.95 17985.79 196.61 o 2 1 0 17194.64 18931.90 224.10 o 3 1 0 7832.07 7907.27 129.03 o 4 1 0 8617.23 8657.17 136.10 o 5 1 0 853.35 889.98 50.65 o 6 1 0 115.05 86.72 44.55 o 7 1 0 1302.50 1221.26 122.14 o 8 1 0 164.63 271.76 107.65 o 9 1 0 64.86 209.22 144.28 o 0 2 0 3190.52 2983.70 60.12 o 1 2 0 521.60 572.87 25.87 o 2 2 0 8567.40 10435.59 142.86 o 3 2 0 2121.25 2078.71 60.98 o 4 2 0 2711.33 2838.27 105.62 o 5 2 0 759.00 855.50 60.69 o 6 2 0 90.42 139.59 43.89 o 7 2 0 42.34 35.83 56.16 o 8 2 0 20.46 134.37 99.26 o 9 2 0 11.51 65.24 102.19 o 1 3 0 22.43 23.93 12.62 o 2 3 0 907.18 1090.17 37.62 o 3 3 0 479.78 526.90 38.54 o 4 3 0 7060.49 7432.21 140.05 o 5 3 0 1216.93 1239.23 70.87 o 6 3 0 651.00 645.22 90.68 o 7 3 0 274.25 312.86 73.49 o 8 3 0 42.58 109.22 65.11 o 9 3 0 3.09 134.99 163.00 o 0 4 0 52122.74 54547.43 795.98 o 1 4 0 6859.21 7050.94 112.37 o 2 4 0 752.84 781.12 35.47 o 3 4 0 9786.57 9631.75 153.23 o 4 4 0 8690.96 8690.91 200.11 o 5 4 0 3010.50 3052.18 98.23 o 6 4 0 2686.40 2341.63 149.44 o 7 4 0 547.30 452.24 85.75 o 8 4 0 873.52 833.03 146.01 o 9 4 0 55.00 421.94 181.35 o 1 5 0 15006.90 14543.19 196.16 o 2 5 0 9257.57 9061.14 126.87 o 3 5 0 7233.76 6882.31 114.27 o 4 5 0 7740.07 7356.28 141.65 o 5 5 0 427.62 455.07 58.15 o 6 5 0 2.50 64.58 45.17 o 7 5 0 1245.88 1298.09 167.56 o 8 5 0 626.70 683.83 133.48 o 9 5 0 158.06 222.84 107.84 o 0 6 0 26423.06 27194.46 545.11 o 1 6 0 2176.10 2087.05 64.04 o 2 6 0 5842.83 5431.21 116.20 o 3 6 0 3991.11 3568.11 79.42 o 4 6 0 33.74 51.20 25.44 o 5 6 0 1142.05 1215.20 104.67 o 6 6 0 62.93 63.54 56.33 o 7 6 0 84.14 163.12 72.83 o 8 6 0 15.89 46.84 80.88 o 9 6 0 57.20 556.19 168.33 o 1 7 0 2294.64 2019.72 69.10 o 2 7 0 1996.11 1984.98 107.44 o 3 7 0 1280.82 1282.25 68.31 o 4 7 0 0.18 51.03 44.52 o 5 7 0 6.15 84.71 52.89 o 6 7 0 47.97 109.12 57.81 o 7 7 0 176.70 279.72 87.17 o 8 7 0 475.34 195.69 100.29 o 0 8 0 1851.77 2203.50 268.92 o 1 8 0 2279.00 2178.65 80.28 o 2 8 0 5.04 46.97 26.78 o 3 8 0 3260.00 2785.91 94.53 o 4 8 0 339.77 335.61 54.24 o 5 8 0 775.38 720.68 95.03 o 6 8 0 38.51 0.00 63.77 o 7 8 0 272.47 456.35 115.96 o 8 8 0 0.65 0.00 147.82 o 1 9 0 1345.94 1375.46 72.49 o 2 9 0 3262.61 2914.36 99.97 o 3 9 0 144.03 186.46 47.68 o 4 9 0 6824.88 6023.01 176.66 o 5 9 0 1352.03 1266.53 124.57 o 6 9 0 813.90 778.11 130.24 o 7 9 0 1015.84 994.90 152.97 o 8 9 0 2.84 90.22 133.62 o 0 10 0 4914.95 4437.95 199.83 o 1 10 0 1773.63 1749.40 103.82 o 2 10 0 669.52 715.16 63.82 o 3 10 0 2705.37 2640.48 131.16 o 4 10 0 728.40 648.54 79.72 o 5 10 0 493.02 400.30 82.58 o 6 10 0 1189.61 1059.84 152.34 o 7 10 0 117.53 175.16 91.70 o 1 11 0 1653.36 1733.25 131.20 o 2 11 0 2144.88 2057.76 265.81 o 3 11 0 405.92 514.65 72.13 o 4 11 0 1010.74 911.61 93.93 o 5 11 0 52.92 80.36 67.98 o 6 11 0 76.20 261.49 82.51 o 7 11 0 254.05 169.24 118.07 o 0 12 0 0.08 0.00 86.71 o 1 12 0 1.72 117.82 59.63 o 2 12 0 40.17 112.96 67.44 o 3 12 0 180.64 276.34 76.77 o 4 12 0 35.40 97.38 71.39 o 5 12 0 159.51 220.98 75.23 o 6 12 0 7.64 123.52 154.57 o 7 12 0 5.41 0.00 81.59 o 1 13 0 501.58 574.50 87.27 o 2 13 0 125.02 138.77 70.50 o 3 13 0 192.94 256.03 82.92 o 4 13 0 558.19 532.18 98.42 o 5 13 0 179.15 234.97 122.19 o 6 13 0 28.58 178.22 96.90 o 0 14 0 886.26 1105.11 223.92 o 1 14 0 657.81 724.47 104.27 o 2 14 0 206.22 187.75 99.71 o 3 14 0 1174.19 1291.00 147.09 o 4 14 0 79.61 18.85 118.04 o 5 14 0 250.61 648.78 209.30 o 1 15 0 344.31 612.82 101.19 o 2 15 0 1109.27 1186.56 144.09 o 3 15 0 54.42 193.63 84.44 o 4 15 0 1163.39 1276.94 146.71 o 5 15 0 54.69 315.51 129.98 o 0 16 0 140.83 186.06 117.88 o 1 16 0 104.43 209.39 108.31 o 2 16 0 55.50 160.02 85.77 o 3 16 0 512.83 729.24 141.46 o 4 16 0 16.08 85.80 80.41 o 1 17 0 18.20 0.00 96.09 o 2 17 0 18.44 160.27 176.00 o 3 17 0 107.51 279.33 146.97 o -9 1 1 16.87 24.42 98.48 o -8 1 1 139.89 104.59 99.21 o -7 1 1 692.60 708.09 91.69 o -6 1 1 40.98 76.76 39.57 o -5 1 1 2566.04 2508.39 107.94 o -4 1 1 1875.22 1965.47 56.55 o -3 1 1 302.54 317.75 29.72 o -2 1 1 48.12 92.13 19.60 o -1 1 1 18125.82 20380.90 200.76 o 0 1 1 8693.66 9591.90 120.72 o 1 1 1 23696.69 27937.06 373.86 o 2 1 1 5175.66 6076.81 169.61 o 3 1 1 7115.85 7535.90 138.51 o 4 1 1 3998.56 3846.32 91.32 o 5 1 1 58.16 34.97 24.94 o 6 1 1 812.51 918.51 81.86 o 7 1 1 696.07 719.52 98.98 o 8 1 1 219.22 350.14 113.79 o 9 1 1 142.27 79.47 109.68 o -9 2 1 214.31 206.62 129.97 o -8 2 1 862.66 1073.91 127.20 o -7 2 1 86.85 155.26 64.39 o -6 2 1 2026.45 1930.78 111.98 o -5 2 1 1544.78 1654.74 93.82 o -4 2 1 15189.30 15413.52 222.82 o -3 2 1 11606.66 11878.93 170.80 o -2 2 1 32314.56 36756.20 394.84 o -1 2 1 19884.60 22050.68 221.28 o 0 2 1 16660.36 19336.38 235.90 o 1 2 1 2223.68 2711.33 120.50 o 2 2 1 43911.75 48782.91 647.37 o 3 2 1 7999.28 8030.18 146.46 o 4 2 1 1395.18 1482.70 65.97 o 5 2 1 3220.67 3042.14 95.00 o 6 2 1 368.33 409.25 76.18 o 7 2 1 1429.23 1630.44 138.02 o 8 2 1 893.61 810.51 154.42 o 9 2 1 7.46 96.36 128.05 o -9 3 1 86.97 46.73 174.40 o -8 3 1 145.33 146.11 73.24 o -7 3 1 1707.52 1928.67 150.11 o -6 3 1 682.44 584.29 70.05 o -5 3 1 6497.23 5849.41 168.61 o -4 3 1 7295.59 6700.09 155.58 o -3 3 1 420.05 477.93 37.60 o -2 3 1 2538.64 2248.11 63.18 o -1 3 1 2902.71 3026.94 64.03 o 0 3 1 5666.09 5886.01 88.12 o 1 3 1 3071.21 2984.04 66.17 o 2 3 1 3617.05 3753.51 109.70 o 3 3 1 2057.03 2179.51 62.62 o 4 3 1 38631.56 39602.88 468.32 o 5 3 1 377.64 464.46 48.31 o 6 3 1 8686.13 7459.74 236.03 o 7 3 1 972.94 1027.96 117.16 o 8 3 1 15.83 99.05 152.77 o 9 3 1 156.25 504.25 205.64 o -9 4 1 81.70 170.79 99.67 o -8 4 1 433.12 334.21 104.62 o -7 4 1 11.75 0.00 49.66 o -6 4 1 68.78 107.27 61.28 o -5 4 1 107.53 133.35 38.77 o -4 4 1 653.82 766.60 52.89 o -3 4 1 4290.92 4004.73 81.37 o -2 4 1 361.33 349.23 27.46 o -1 4 1 4761.60 4850.59 90.03 o 0 4 1 1768.88 1628.37 46.91 o 1 4 1 4750.10 4941.86 102.54 o 2 4 1 4949.49 4938.04 92.29 o 3 4 1 6475.59 6226.28 114.97 o 4 4 1 4.62 34.38 24.77 o 5 4 1 1553.94 1589.80 184.07 o 6 4 1 1047.10 952.99 136.12 o 7 4 1 425.28 500.77 85.06 o 8 4 1 325.96 388.33 107.02 o 9 4 1 0.06 320.80 178.99 o -9 5 1 8.24 25.25 96.66 o -8 5 1 93.90 48.45 76.08 o -7 5 1 0.46 0.00 54.24 o -6 5 1 301.59 390.27 66.81 o -5 5 1 23.72 33.60 32.07 o -4 5 1 126.91 166.43 35.71 o -3 5 1 1056.93 1188.59 51.11 o -2 5 1 17.55 32.62 17.11 o -1 5 1 1717.57 1867.66 57.65 o 0 5 1 157.32 217.92 25.05 o 1 5 1 1559.93 1652.03 55.42 o 2 5 1 469.92 479.77 43.70 o 3 5 1 333.15 372.77 34.13 o 4 5 1 136.08 159.66 29.49 o 5 5 1 240.47 338.81 53.29 o 6 5 1 441.39 262.56 61.57 o 7 5 1 114.82 148.21 159.72 o 8 5 1 16.83 69.74 97.65 o 9 5 1 0.28 0.00 137.71 o -9 6 1 557.32 534.97 138.34 o -8 6 1 29.10 44.08 78.72 o -7 6 1 109.36 95.38 65.95 o -6 6 1 13.62 0.00 55.51 o -5 6 1 167.45 136.89 48.79 o -4 6 1 338.93 403.00 43.45 o -3 6 1 3073.87 2840.99 70.90 o -2 6 1 933.93 953.47 54.72 o -1 6 1 10203.24 10099.25 161.23 o 0 6 1 30801.07 31742.58 332.73 o 1 6 1 759.16 878.79 48.39 o 2 6 1 10812.16 11119.74 159.06 o 3 6 1 701.55 672.04 56.54 o 4 6 1 127.30 142.06 51.67 o 5 6 1 323.74 318.47 63.31 o 6 6 1 118.87 126.29 64.97 o 7 6 1 72.13 222.75 85.53 o 8 6 1 718.90 594.75 195.42 o -8 7 1 98.74 269.96 125.75 o -7 7 1 1017.53 853.11 167.09 o -6 7 1 213.86 326.99 84.03 o -5 7 1 1631.90 1559.21 176.99 o -4 7 1 6772.69 6025.71 135.75 o -3 7 1 1155.17 1337.25 78.88 o -2 7 1 10270.36 9803.72 170.75 o -1 7 1 6344.35 6151.78 124.22 o 0 7 1 6365.27 6697.99 124.42 o 1 7 1 8248.55 7952.61 145.70 o 2 7 1 2.02 40.67 22.86 o 3 7 1 5432.62 4891.05 113.48 o 4 7 1 7708.31 7054.22 215.90 o 5 7 1 92.32 92.77 80.13 o 6 7 1 2124.94 2296.16 205.07 o 7 7 1 680.37 562.95 114.33 o 8 7 1 78.67 0.00 107.28 o -8 8 1 670.62 800.04 184.38 o -7 8 1 144.06 274.08 87.71 o -6 8 1 819.11 664.85 117.59 o -5 8 1 1100.96 1083.87 109.40 o -4 8 1 365.71 449.47 61.18 o -3 8 1 5523.01 4854.42 122.40 o -2 8 1 113.34 119.32 33.20 o -1 8 1 6071.40 5808.72 126.41 o 0 8 1 5412.74 5099.60 152.70 o 1 8 1 782.64 776.11 54.21 o 2 8 1 5724.38 5002.90 118.54 o 3 8 1 4356.76 3646.71 126.67 o 4 8 1 177.50 203.96 62.14 o 5 8 1 1386.36 1525.89 146.75 o 6 8 1 593.42 565.27 268.55 o 7 8 1 387.39 440.12 133.25 o 8 8 1 395.00 356.53 115.55 o -8 9 1 0.87 130.69 96.65 o -7 9 1 396.87 502.49 117.18 o -6 9 1 61.91 41.13 113.23 o -5 9 1 651.45 636.24 121.91 o -4 9 1 4.87 19.82 39.61 o -3 9 1 90.19 105.53 38.18 o -2 9 1 191.12 227.42 39.43 o -1 9 1 574.59 653.67 54.06 o 0 9 1 324.80 316.32 63.84 o 1 9 1 2043.21 2088.48 82.40 o 2 9 1 171.67 222.72 39.71 o 3 9 1 1199.96 1133.47 90.03 o 4 9 1 300.19 443.92 75.69 o 5 9 1 48.17 199.24 63.83 o 6 9 1 18.53 12.33 62.38 o 7 9 1 110.45 156.04 86.42 o 8 9 1 8.61 17.55 78.30 o -8 10 1 4.06 36.63 100.70 o -7 10 1 0.06 0.00 68.14 o -6 10 1 11.92 95.28 66.40 o -5 10 1 31.88 0.00 49.88 o -4 10 1 354.56 282.44 60.75 o -3 10 1 115.93 101.53 48.52 o -2 10 1 0.76 80.51 35.73 o -1 10 1 571.15 587.60 67.53 o 0 10 1 1832.80 1663.77 124.78 o 1 10 1 76.42 56.85 73.67 o 2 10 1 42.12 125.48 45.17 o 3 10 1 6.81 11.63 41.15 o 4 10 1 124.75 133.01 57.23 o 5 10 1 34.71 55.12 62.37 o 6 10 1 0.49 82.46 82.43 o 7 10 1 0.05 95.14 81.09 o -7 11 1 497.42 577.21 218.66 o -6 11 1 38.63 200.09 80.90 o -5 11 1 702.17 492.95 107.23 o -4 11 1 688.90 769.72 84.55 o -3 11 1 483.94 471.58 68.07 o -2 11 1 1392.54 1132.40 98.32 o -1 11 1 2295.02 2259.83 125.22 o 0 11 1 683.60 699.98 77.40 o 1 11 1 3619.03 3335.51 140.37 o 2 11 1 134.77 120.42 66.82 o 3 11 1 2753.41 2632.97 138.25 o 4 11 1 237.37 193.21 57.15 o 5 11 1 15.87 30.11 61.00 o 6 11 1 133.96 59.91 72.50 o 7 11 1 338.99 324.05 109.42 o -7 12 1 1.51 85.92 116.27 o -6 12 1 83.28 192.68 94.12 o -5 12 1 391.95 617.89 105.01 o -4 12 1 3.02 37.82 55.25 o -3 12 1 2033.11 2450.41 224.45 o -2 12 1 1188.73 1125.34 119.49 o -1 12 1 2559.60 2737.96 154.38 o 0 12 1 5869.86 5372.84 170.58 o 1 12 1 54.69 79.96 48.95 o 2 12 1 3386.11 3331.87 227.90 o 3 12 1 1404.89 1376.33 139.62 o 4 12 1 258.78 289.72 88.04 o 5 12 1 403.11 509.90 100.87 o 6 12 1 156.87 0.00 128.11 o 7 12 1 45.83 163.43 105.43 o -6 13 1 54.82 339.97 104.42 o -5 13 1 126.54 226.78 106.99 o -4 13 1 704.30 882.28 116.95 o -3 13 1 289.39 528.01 95.57 o -2 13 1 2029.79 2134.84 164.98 o -1 13 1 1415.08 1625.83 141.70 o 0 13 1 766.36 866.23 91.43 o 1 13 1 2267.61 2300.67 299.72 o 2 13 1 105.71 248.47 94.17 o 3 13 1 1059.87 1104.96 130.88 o 4 13 1 588.63 503.38 102.25 o 5 13 1 0.90 0.00 99.14 o 6 13 1 191.35 311.23 163.37 o -5 14 1 107.67 1.49 126.19 o -4 14 1 60.86 162.71 79.09 o -3 14 1 393.72 601.23 105.99 o -2 14 1 423.43 508.08 151.22 o -1 14 1 507.64 711.24 106.53 o 0 14 1 594.84 835.71 166.02 o 1 14 1 327.18 615.64 122.72 o 2 14 1 665.42 764.06 120.37 o 3 14 1 19.91 143.45 73.42 o 4 14 1 197.70 368.06 122.57 o 5 14 1 145.14 214.56 124.51 o -5 15 1 282.19 87.88 155.19 o -4 15 1 10.09 172.31 82.63 o -3 15 1 25.17 70.24 82.67 o -2 15 1 0.57 105.67 143.11 o -1 15 1 10.46 203.55 74.15 o 0 15 1 49.73 122.56 66.40 o 1 15 1 29.28 187.85 76.64 o 2 15 1 40.86 76.98 76.01 o 3 15 1 8.77 83.31 92.47 o 4 15 1 57.53 215.12 87.56 o 5 15 1 9.07 78.00 118.01 o -4 16 1 12.76 0.00 153.74 o -3 16 1 676.80 788.28 128.25 o -2 16 1 108.49 367.24 95.54 o -1 16 1 517.64 682.14 158.27 o 0 16 1 524.90 661.17 254.11 o 1 16 1 149.34 129.04 78.89 o 2 16 1 261.80 264.24 136.48 o 3 16 1 593.13 917.78 346.94 o 4 16 1 13.93 254.26 162.38 o -3 17 1 56.79 140.31 114.16 o -2 17 1 952.89 1174.22 149.45 o -1 17 1 525.11 803.39 487.95 o 0 17 1 200.73 277.23 202.42 o 1 17 1 617.31 753.26 125.77 o 2 17 1 110.29 332.37 147.53 o 3 17 1 218.60 299.83 114.47 o -9 0 2 675.37 615.19 219.15 o -8 0 2 236.05 117.51 149.24 o -7 0 2 39.72 25.74 89.31 o -6 0 2 860.98 867.81 120.64 o -5 0 2 861.97 724.50 95.07 o -4 0 2 4435.94 4646.28 173.50 o -3 0 2 4244.40 4192.07 369.63 o -2 0 2 1956.49 2128.36 93.56 o -1 0 2 18405.25 21807.17 388.81 o 0 0 2 12083.57 14021.54 343.23 o 2 0 2 6718.15 7001.55 166.49 o 3 0 2 485.51 499.32 120.36 o 4 0 2 793.75 776.60 72.88 o 5 0 2 404.21 444.00 103.37 o 6 0 2 12.44 65.41 54.02 o 7 0 2 359.58 420.95 153.95 o 8 0 2 1370.52 1560.72 284.72 o 9 0 2 0.10 0.00 156.43 o -9 1 2 4.47 106.51 106.30 o -8 1 2 521.57 635.22 102.96 o -7 1 2 734.06 695.27 99.05 o -6 1 2 3.19 21.72 38.71 o -5 1 2 3639.99 3413.57 192.20 o -4 1 2 13339.51 13057.12 190.44 o -3 1 2 61.15 73.25 19.09 o -2 1 2 14326.69 14628.83 161.95 o -1 1 2 2736.86 2958.54 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