#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/49/2204937.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_2204937_Fobs loop_ _publ_author_name 'Gao, Shan' 'Huo, Li-Hua' 'Gu, Chang-Sheng' 'Zhao, Jing-Gui' _publ_section_title ; catena-Poly[[aqua(1,10-phenanthroline-\k^2^N,N')cadmium(II)]-\m-4-carboxylatophenoxyacetato-\k^3^O,O':O''] ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m198 _journal_page_last m200 _journal_volume 61 _journal_year 2005 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 6.9025 _cell_length_b 16.5039 _cell_length_c 16.7698 _exptl_crystal_F_000 1008.00 _reflns_d_resolution_high 0.7746 _[local]_cod_data_source_file ng6078Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' a in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 257.02 _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, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -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 51238.59 60228.49 98.73 o 4 0 0 9799.55 10750.65 53.90 o 6 0 0 12451.90 12658.73 61.76 o 8 0 0 2805.39 2409.16 68.36 o 1 1 0 17204.32 18940.68 230.26 o 2 1 0 42561.25 48022.66 125.89 o 3 1 0 34282.30 35884.79 140.67 o 4 1 0 24325.93 26239.50 55.77 o 5 1 0 2244.30 2296.28 32.41 o 6 1 0 1699.03 1740.74 33.31 o 7 1 0 67.89 92.11 35.29 o 8 1 0 68.30 68.06 70.03 o 1 2 0 48020.00 54734.16 301.46 o 2 2 0 169.55 171.25 23.23 o 3 2 0 71.58 92.30 22.17 o 4 2 0 167.77 150.27 30.65 o 5 2 0 2515.87 2526.84 37.55 o 6 2 0 250.98 297.55 28.42 o 7 2 0 1607.72 1657.68 38.29 o 8 2 0 25.34 66.39 36.96 o 1 3 0 2.40 -14.26 16.82 o 2 3 0 9499.34 8795.60 86.90 o 3 3 0 1396.77 1422.45 40.95 o 4 3 0 8640.02 8566.81 44.11 o 5 3 0 267.76 252.73 29.29 o 6 3 0 1020.84 1043.45 36.02 o 7 3 0 40.48 18.15 33.45 o 8 3 0 172.60 208.63 42.57 o 0 4 0 11519.20 11877.07 140.20 o 1 4 0 35860.39 38722.66 641.39 o 2 4 0 1049.49 1042.62 16.86 o 3 4 0 424.59 384.92 26.60 o 4 4 0 377.63 494.70 31.15 o 5 4 0 2277.29 2342.20 79.58 o 6 4 0 188.22 186.41 29.38 o 7 4 0 1966.03 1945.08 36.94 o 8 4 0 83.36 91.95 44.38 o 1 5 0 2070.99 2103.85 51.47 o 2 5 0 916.27 847.97 15.39 o 3 5 0 7177.18 6994.06 61.71 o 4 5 0 1275.66 1140.49 56.92 o 5 5 0 1936.54 1945.80 67.31 o 6 5 0 648.75 642.41 33.05 o 7 5 0 2.63 61.39 61.23 o 8 5 0 35.42 19.16 68.91 o 0 6 0 27839.65 28776.21 64.41 o 1 6 0 134.07 177.06 30.34 o 2 6 0 4300.93 4284.30 25.73 o 3 6 0 143.44 152.21 18.13 o 4 6 0 887.82 917.76 57.17 o 5 6 0 590.09 548.51 37.70 o 6 6 0 2534.47 2538.95 62.97 o 7 6 0 419.04 397.99 54.04 o 8 6 0 218.86 397.10 82.54 o 1 7 0 521.88 527.17 24.72 o 2 7 0 3791.85 3887.26 29.41 o 3 7 0 9984.31 9615.50 76.78 o 4 7 0 667.62 624.46 26.27 o 5 7 0 1385.77 1270.28 66.57 o 6 7 0 0.46 -28.66 76.06 o 7 7 0 5.72 -37.77 42.46 o 8 7 0 69.84 163.20 148.80 o 0 8 0 7073.83 6984.71 90.33 o 1 8 0 8013.87 8079.20 37.36 o 2 8 0 41.75 53.75 27.59 o 3 8 0 29.92 57.31 25.50 o 4 8 0 6.37 27.70 38.91 o 5 8 0 403.81 433.02 130.84 o 6 8 0 705.19 759.23 214.54 o 7 8 0 676.93 882.67 100.89 o 8 8 0 270.34 333.63 107.55 o 1 9 0 12.50 14.88 28.39 o 2 9 0 5290.45 5083.09 78.68 o 3 9 0 102.05 84.75 26.84 o 4 9 0 3339.92 2881.01 93.91 o 5 9 0 26.84 -10.86 54.91 o 6 9 0 156.52 169.29 35.69 o 7 9 0 13.76 -27.69 141.41 o 8 9 0 120.46 123.66 112.68 o 0 10 0 146.73 84.30 46.67 o 1 10 0 7577.73 7594.44 103.23 o 2 10 0 511.95 500.55 40.77 o 3 10 0 258.13 282.42 61.07 o 4 10 0 26.34 11.64 24.40 o 5 10 0 1941.85 1998.37 130.33 o 6 10 0 85.13 100.01 20.26 o 7 10 0 1182.61 1463.29 149.57 o 1 11 0 305.24 351.30 43.44 o 2 11 0 413.70 484.00 42.07 o 3 11 0 2641.28 2558.04 50.57 o 4 11 0 1960.96 1852.20 42.50 o 5 11 0 1136.63 1092.65 25.95 o 6 11 0 122.26 214.54 136.06 o 7 11 0 12.42 268.30 155.68 o 0 12 0 2432.64 2559.52 55.93 o 1 12 0 130.82 115.31 36.31 o 2 12 0 1883.88 1917.30 95.26 o 3 12 0 4.65 8.20 23.22 o 4 12 0 50.68 65.53 31.52 o 5 12 0 270.85 419.01 131.35 o 6 12 0 995.99 1128.87 148.42 o 1 13 0 1041.79 993.51 60.40 o 2 13 0 74.65 83.10 28.47 o 3 13 0 3174.56 3034.59 58.30 o 4 13 0 115.22 120.08 30.60 o 6 13 0 24.79 89.56 156.83 o 7 13 0 32.80 -94.02 174.92 o 0 14 0 5797.60 5721.32 130.02 o 1 14 0 584.78 638.43 76.02 o 2 14 0 295.89 333.31 34.70 o 3 14 0 747.41 672.99 29.53 o 4 14 0 744.91 725.71 49.74 o 5 14 0 208.24 483.35 146.38 o 6 14 0 684.71 715.21 164.73 o 1 15 0 30.39 50.48 32.30 o 2 15 0 817.05 879.09 36.84 o 3 15 0 289.69 259.97 27.49 o 4 15 0 1521.70 1384.92 63.28 o 5 15 0 2.79 115.48 104.41 o 6 15 0 39.62 -82.68 175.81 o 0 16 0 8.35 53.26 47.83 o 1 16 0 2338.38 2332.71 43.01 o 2 16 0 48.29 73.75 75.67 o 3 16 0 0.47 34.20 44.19 o 4 16 0 56.39 64.72 150.46 o 5 16 0 642.13 673.94 163.83 o 1 17 0 85.86 151.04 45.12 o 2 17 0 507.85 549.22 44.91 o 3 17 0 542.33 552.57 79.37 o 4 17 0 505.33 634.19 156.83 o 5 17 0 256.82 560.93 175.68 o 0 18 0 682.75 666.04 54.73 o 1 18 0 141.96 255.89 71.44 o 2 18 0 323.43 279.93 38.03 o 3 18 0 1.12 -54.09 58.86 o 4 18 0 19.78 -63.95 146.25 o 1 19 0 70.34 80.93 54.37 o 2 19 0 0.78 19.11 50.79 o 3 19 0 745.18 890.71 105.48 o 0 20 0 1714.23 1673.50 90.58 o 1 20 0 235.16 266.25 47.40 o 2 20 0 774.41 860.63 96.95 o 1 21 0 49.58 126.99 73.90 o 1 0 1 20520.33 22493.03 117.98 o 2 0 1 40129.86 45354.59 311.39 o 3 0 1 382.46 415.06 23.36 o 4 0 1 14880.89 15907.09 73.81 o 5 0 1 3687.46 3733.73 38.35 o 6 0 1 1351.31 1343.34 39.80 o 7 0 1 932.87 986.50 32.92 o 8 0 1 132.38 148.79 34.27 o -8 1 1 771.67 706.38 36.29 o -7 1 1 448.65 452.18 34.98 o -6 1 1 1808.31 1892.46 34.42 o -5 1 1 621.02 629.96 28.52 o -4 1 1 3630.03 3658.98 28.88 o -3 1 1 6800.99 6886.28 34.19 o -2 1 1 21713.14 23341.37 235.26 o -1 1 1 6271.53 6393.47 22.60 o 1 1 1 6277.38 6363.62 19.06 o 2 1 1 21781.54 22758.15 269.74 o 3 1 1 6792.90 6804.47 177.27 o 4 1 1 3641.30 3742.98 70.15 o 5 1 1 619.04 661.32 26.81 o 6 1 1 1803.36 1851.38 32.34 o 7 1 1 448.93 471.56 42.53 o 8 1 1 775.67 727.56 41.06 o -8 2 1 135.85 176.57 38.19 o -7 2 1 278.30 357.99 32.40 o -6 2 1 1436.12 1531.10 33.88 o -5 2 1 1500.94 1541.38 33.47 o -4 2 1 459.05 454.17 21.41 o -3 2 1 2698.45 2734.56 36.41 o -2 2 1 1384.24 1358.33 27.70 o -1 2 1 5192.75 5274.43 39.66 o 1 2 1 5208.55 5265.48 96.75 o 2 2 1 1375.01 1328.99 23.09 o 3 2 1 2690.94 2711.06 28.23 o 4 2 1 461.46 431.53 27.41 o 5 2 1 1504.56 1531.32 43.65 o 6 2 1 1440.24 1589.56 56.62 o 7 2 1 277.78 323.85 35.69 o 8 2 1 134.55 165.13 33.79 o -8 3 1 143.80 132.82 36.78 o -7 3 1 19.54 24.89 32.29 o -6 3 1 769.74 814.46 28.79 o -5 3 1 1465.18 1421.56 24.20 o -4 3 1 132.86 132.03 20.88 o -3 3 1 12357.85 12498.59 63.38 o -2 3 1 1535.28 1571.34 19.00 o -1 3 1 2663.04 2610.78 21.51 o 0 3 1 3346.51 3326.80 54.13 o 1 3 1 2646.12 2492.57 18.41 o 2 3 1 1540.16 1653.17 103.45 o 3 3 1 12347.36 12493.12 267.60 o 4 3 1 134.23 244.41 35.01 o 5 3 1 1466.36 1417.50 50.48 o 6 3 1 770.64 761.16 34.64 o 7 3 1 19.26 50.85 41.03 o 8 3 1 144.24 148.14 41.65 o -8 4 1 302.97 237.11 59.15 o -7 4 1 131.04 147.57 27.62 o -6 4 1 2506.53 2554.42 36.36 o -5 4 1 1087.41 1104.24 36.46 o -4 4 1 159.25 154.98 30.54 o -3 4 1 5990.56 5849.45 36.94 o -2 4 1 2461.96 2427.21 38.69 o -1 4 1 9328.92 9635.39 83.10 o 0 4 1 24939.21 26987.11 281.78 o 1 4 1 9324.38 9636.93 45.66 o 2 4 1 2456.45 2360.51 34.76 o 3 4 1 5995.52 6006.08 43.47 o 4 4 1 159.35 178.91 65.10 o 5 4 1 1087.89 1064.59 42.21 o 6 4 1 2506.29 2637.11 82.25 o 7 4 1 130.61 175.83 60.19 o 8 4 1 302.93 401.40 41.82 o -8 5 1 93.48 181.26 82.61 o -7 5 1 279.45 286.03 49.93 o -6 5 1 171.79 214.16 21.46 o -5 5 1 1495.53 1374.44 49.59 o -4 5 1 2625.32 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2521.94 27.12 o -4 7 1 7818.57 7633.25 29.68 o -3 7 1 1789.08 1849.67 27.31 o -2 7 1 8952.00 8988.19 47.51 o -1 7 1 10388.42 10729.47 78.18 o 0 7 1 36.33 4.72 33.01 o 1 7 1 10396.39 10766.08 48.66 o 2 7 1 8935.10 8880.11 57.67 o 3 7 1 1787.91 1796.38 86.11 o 4 7 1 7822.09 7566.39 115.04 o 5 7 1 2605.53 2700.03 49.12 o 6 7 1 401.51 397.83 106.76 o 7 7 1 357.26 342.48 32.36 o 8 7 1 312.74 273.69 98.88 o -8 8 1 271.75 316.54 113.45 o -7 8 1 356.47 562.29 100.40 o -6 8 1 1197.46 1031.37 31.92 o -5 8 1 2219.69 2076.30 60.26 o -4 8 1 1810.96 1818.24 50.98 o -3 8 1 819.82 795.74 33.77 o -2 8 1 6675.17 6846.76 62.48 o -1 8 1 7599.85 7740.11 53.73 o 0 8 1 10710.96 11055.98 69.58 o 1 8 1 7594.34 7888.96 44.57 o 2 8 1 6677.07 6840.94 57.90 o 3 8 1 819.09 781.86 47.02 o 4 8 1 1809.91 1796.39 98.54 o 5 8 1 2217.48 2212.76 44.82 o 6 8 1 1198.15 1182.84 119.95 o 7 8 1 356.47 327.49 31.03 o 8 8 1 272.12 379.24 120.11 o -8 9 1 87.84 223.46 148.28 o -7 9 1 7.70 153.51 105.04 o -6 9 1 469.97 592.02 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1322.88 1329.41 29.02 o -2 11 1 1361.44 1330.32 46.61 o -1 11 1 438.08 443.95 32.51 o 0 11 1 527.19 523.82 35.36 o 1 11 1 442.76 432.24 26.57 o 2 11 1 1361.81 1347.51 24.01 o 3 11 1 1323.64 1246.06 69.24 o 4 11 1 1064.98 930.78 112.94 o 7 11 1 80.81 243.97 152.11 o -7 12 1 493.76 651.80 95.36 o -6 12 1 352.15 324.10 143.07 o -5 12 1 539.43 488.44 68.67 o -4 12 1 526.97 510.48 21.02 o -3 12 1 162.07 212.01 40.86 o -2 12 1 1325.41 1301.19 32.96 o -1 12 1 3179.02 3142.13 36.01 o 0 12 1 575.67 617.77 31.99 o 1 12 1 3171.97 3133.15 37.59 o 2 12 1 1323.32 1280.98 28.23 o 3 12 1 162.08 157.45 35.75 o 4 12 1 528.41 451.97 45.84 o 5 12 1 538.27 577.96 60.99 o 6 12 1 352.39 486.28 151.35 o 7 12 1 493.49 363.08 170.71 o -7 13 1 288.45 480.95 125.23 o -6 13 1 295.15 127.65 153.77 o -5 13 1 169.90 132.10 32.36 o -4 13 1 2712.36 2669.54 67.35 o -3 13 1 12.67 -11.74 27.12 o -2 13 1 1892.80 1930.16 38.73 o -1 13 1 2204.16 2255.37 44.58 o 0 13 1 2191.02 2220.09 36.58 o 1 13 1 2206.53 2165.54 37.31 o 2 13 1 1896.42 1903.92 35.89 o 3 13 1 12.89 -68.54 119.24 o 4 13 1 2707.12 2421.12 106.42 o 5 13 1 170.36 218.53 78.02 o 6 13 1 294.65 510.48 153.51 o 7 13 1 288.29 312.13 177.72 o -6 14 1 374.22 286.01 161.03 o -5 14 1 905.28 883.76 144.98 o -4 14 1 292.77 178.33 91.13 o -3 14 1 1166.85 1084.44 23.21 o -2 14 1 841.74 849.15 45.24 o -1 14 1 2530.88 2475.66 39.54 o 0 14 1 4455.67 4316.80 71.94 o 1 14 1 2528.09 2395.60 55.94 o 2 14 1 840.18 852.29 27.78 o 3 14 1 1166.50 1101.01 50.47 o 4 14 1 295.29 305.66 60.33 o 5 14 1 906.72 812.67 140.52 o 6 14 1 375.35 306.65 154.66 o -6 15 1 90.04 332.89 170.59 o -5 15 1 535.52 450.61 155.81 o -4 15 1 94.54 130.10 68.75 o -3 15 1 2348.38 2177.38 111.62 o -2 15 1 380.05 408.97 72.82 o -1 15 1 1209.41 1195.90 49.90 o 0 15 1 415.24 471.12 39.21 o 1 15 1 1215.75 1167.59 46.35 o 2 15 1 381.05 380.57 29.87 o 3 15 1 2346.52 2220.61 103.29 o 4 15 1 94.37 126.48 40.87 o 5 15 1 533.75 671.39 155.30 o 6 15 1 89.32 264.35 179.38 o -5 16 1 76.47 83.81 191.10 o -4 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