#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/68/2206821.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_2206821_Fobs loop_ _publ_author_name 'Wei, Wen-Ying' 'Han, Jin-Yu' _publ_section_title ; A polymeric copper(II) complex bridged by benzene-1,3,5-tricarboxylate ; _journal_coeditor_code XU6033 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1792 _journal_page_last m1793 _journal_volume 61 _journal_year 2005 _space_group_IT_number 11 _symmetry_space_group_name_Hall '-P 2yb' _symmetry_space_group_name_H-M 'P 1 21/m 1' _cell_angle_alpha 90.000 _cell_angle_beta 97.060 _cell_angle_gamma 90.000 _cell_length_a 3.6100 _cell_length_b 14.1099 _cell_length_c 10.9145 _exptl_crystal_F_000 438.00 _reflns_d_resolution_high 0.8403 _[local]_cod_data_source_file xu6033Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 50607D in P2(1)/m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 280.42 _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' '-x, -y, -z' 'x, -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 1 0 0 7916.40 8479.98 120.06 o 2 0 0 18725.64 19021.91 380.62 o 3 0 0 764.92 768.27 37.54 o 4 0 0 1631.96 1678.14 64.04 o 1 1 0 172.54 150.13 14.51 o 2 1 0 821.75 861.36 30.36 o 3 1 0 614.16 661.58 27.04 o 4 1 0 381.93 361.19 26.36 o 0 2 0 940.77 1059.97 24.41 o 1 2 0 861.95 844.46 15.61 o 2 2 0 2475.52 2444.49 49.87 o 3 2 0 1311.18 1361.20 35.06 o 4 2 0 392.98 359.08 26.52 o 1 3 0 4.25 13.41 8.70 o 2 3 0 11.19 8.12 7.76 o 3 3 0 293.56 300.82 19.12 o 4 3 0 139.11 148.77 32.18 o 0 4 0 2734.36 2750.62 47.01 o 1 4 0 8828.60 8376.34 82.20 o 2 4 0 25.30 19.61 9.20 o 3 4 0 1352.31 1361.33 35.65 o 4 4 0 0.27 -8.03 19.21 o 1 5 0 907.74 1043.55 12.28 o 2 5 0 2275.95 2326.02 44.56 o 3 5 0 1056.75 1036.52 31.94 o 4 5 0 578.92 622.55 33.64 o 0 6 0 2461.49 2366.00 45.68 o 1 6 0 445.22 363.97 6.99 o 2 6 0 266.79 238.08 9.94 o 3 6 0 37.36 54.39 15.26 o 1 7 0 128.87 139.44 6.23 o 2 7 0 1.50 7.93 6.71 o 3 7 0 156.88 164.87 18.94 o 0 8 0 15215.98 14733.26 163.36 o 1 8 0 1110.58 1132.98 13.11 o 2 8 0 9332.44 9767.35 114.85 o 3 8 0 193.67 187.64 20.05 o 1 9 0 793.43 809.02 12.67 o 2 9 0 974.42 1009.78 30.98 o 3 9 0 657.76 677.90 29.58 o 0 10 0 29.06 22.30 8.10 o 1 10 0 3123.23 2982.95 35.45 o 2 10 0 450.97 463.40 29.47 o 3 10 0 1384.91 1429.30 84.82 o 1 11 0 129.58 133.19 8.24 o 2 11 0 55.27 78.63 16.34 o 3 11 0 214.37 207.32 24.23 o 0 12 0 1419.77 1386.48 37.43 o 1 12 0 3123.28 3045.03 37.57 o 2 12 0 8.33 2.27 32.87 o 1 13 0 126.21 118.26 12.86 o 2 13 0 200.41 222.51 30.82 o 0 14 0 1266.54 1271.99 31.99 o 1 14 0 309.68 286.08 12.44 o 2 14 0 1202.83 1244.22 71.57 o 1 15 0 11.60 7.73 11.69 o 0 16 0 3816.56 3907.61 109.43 o 1 16 0 838.31 746.73 57.36 o -4 0 1 21.15 28.58 26.88 o -3 0 1 5250.30 5429.42 126.23 o -2 0 1 545.06 571.20 24.33 o -1 0 1 314.08 250.06 11.51 o 0 0 1 4785.05 4513.52 90.38 o 1 0 1 235.56 236.47 11.05 o 2 0 1 15505.05 15463.30 219.71 o 3 0 1 2.78 4.02 18.00 o 4 0 1 1733.14 1691.51 67.98 o -4 1 1 127.59 162.56 21.79 o -3 1 1 703.47 798.72 26.46 o -2 1 1 1448.37 1478.07 29.63 o -1 1 1 469.99 390.45 10.07 o 0 1 1 4884.61 4987.28 55.15 o 1 1 1 1280.45 1205.00 15.10 o 2 1 1 2354.06 2366.06 41.79 o 3 1 1 409.41 395.04 26.50 o 4 1 1 130.82 112.45 22.06 o -4 2 1 51.40 50.17 19.69 o -3 2 1 906.73 979.03 59.79 o -2 2 1 734.31 717.83 19.47 o -1 2 1 10315.28 11103.49 156.42 o 0 2 1 8968.70 9001.02 139.18 o 1 2 1 2405.29 2342.51 26.24 o 2 2 1 639.06 603.84 12.21 o 3 2 1 531.16 568.75 40.36 o 4 2 1 175.20 188.03 24.44 o -4 3 1 162.75 174.97 23.10 o -3 3 1 241.69 187.82 93.01 o -2 3 1 958.60 904.73 32.25 o -1 3 1 88.79 56.69 6.64 o 0 3 1 1798.21 1825.73 18.47 o 1 3 1 1099.11 982.15 10.08 o 2 3 1 2285.32 2317.79 34.13 o 3 3 1 127.28 135.59 15.70 o 4 3 1 107.13 120.88 20.82 o -4 4 1 1147.41 1172.69 44.38 o -3 4 1 148.87 139.74 15.67 o -2 4 1 1694.13 1620.46 32.98 o -1 4 1 561.41 523.49 15.03 o 0 4 1 340.19 300.04 6.10 o 1 4 1 3003.35 2851.04 24.58 o 2 4 1 378.08 355.88 15.74 o 3 4 1 3169.09 3014.11 58.91 o 4 4 1 4.10 -17.95 21.09 o -4 5 1 266.83 279.26 34.57 o -3 5 1 1226.51 1163.69 32.44 o -2 5 1 2669.59 2722.67 48.96 o -1 5 1 5790.25 5808.77 67.88 o 0 5 1 7603.92 7373.65 78.14 o 1 5 1 3515.93 3403.30 31.88 o 2 5 1 1421.08 1394.07 19.43 o 3 5 1 481.77 488.88 24.01 o 4 5 1 112.23 114.50 25.18 o -4 6 1 83.13 87.07 25.96 o -3 6 1 442.34 474.64 23.09 o -2 6 1 1191.87 1281.93 26.66 o -1 6 1 701.72 638.60 11.22 o 0 6 1 92.23 177.26 6.17 o 1 6 1 6552.25 7074.82 62.68 o 2 6 1 721.31 682.65 16.72 o 3 6 1 369.01 382.80 41.14 o -3 7 1 129.28 130.15 18.66 o -2 7 1 1883.30 1977.73 30.61 o -1 7 1 1183.83 1137.32 16.50 o 0 7 1 3093.78 3051.31 29.57 o 1 7 1 1657.70 1712.16 21.23 o 2 7 1 1286.70 1282.44 24.18 o 3 7 1 53.33 59.86 17.57 o -3 8 1 1182.44 1215.89 36.49 o -2 8 1 145.27 153.30 18.05 o -1 8 1 2258.62 2395.69 29.05 o 0 8 1 2378.28 2445.31 25.12 o 1 8 1 59.00 47.85 4.38 o 2 8 1 2991.22 3026.82 44.41 o 3 8 1 53.21 48.13 16.92 o -3 9 1 986.52 963.87 34.25 o -2 9 1 2676.85 2713.43 34.46 o -1 9 1 6008.92 6032.18 76.68 o 0 9 1 5110.57 5210.53 54.52 o 1 9 1 4329.86 4296.74 46.78 o 2 9 1 982.38 1016.29 31.63 o 3 9 1 391.41 415.19 25.67 o -3 10 1 333.34 323.60 23.76 o -2 10 1 858.97 891.38 18.01 o -1 10 1 3340.21 3451.30 51.99 o 0 10 1 2040.24 2047.38 26.34 o 1 10 1 2352.98 2443.21 30.67 o 2 10 1 109.26 120.68 15.55 o 3 10 1 797.83 862.22 36.02 o -3 11 1 201.47 237.97 49.36 o -2 11 1 1042.81 1129.00 34.63 o -1 11 1 2030.99 2154.99 34.02 o 0 11 1 1994.08 2010.78 26.85 o 1 11 1 846.97 849.93 16.64 o 2 11 1 445.02 512.11 24.95 o 3 11 1 26.19 2.69 19.12 o -3 12 1 63.01 50.56 21.08 o -2 12 1 1343.68 1399.09 59.56 o -1 12 1 9.87 8.61 8.75 o 0 12 1 129.31 128.54 8.31 o 1 12 1 2186.83 2166.93 29.67 o 2 12 1 113.78 98.54 18.95 o -2 13 1 1135.03 1106.89 36.87 o -1 13 1 2739.55 2663.05 41.68 o 0 13 1 1577.05 1562.90 24.32 o 1 13 1 2601.78 2600.44 42.08 o 2 13 1 475.96 467.58 27.75 o -2 14 1 3.86 5.53 19.07 o -1 14 1 1197.62 1211.74 33.37 o 0 14 1 1147.87 1134.97 25.98 o 1 14 1 27.38 26.96 11.53 o 2 14 1 501.15 598.21 31.23 o -1 15 1 459.36 464.44 18.55 o 0 15 1 553.79 577.30 16.47 o 1 15 1 117.74 111.94 13.78 o -1 16 1 243.77 265.43 17.20 o 0 16 1 531.96 565.58 17.68 o 1 16 1 69.26 67.76 14.81 o -4 0 2 340.77 329.71 34.69 o -3 0 2 6768.58 6930.27 153.58 o -2 0 2 3587.30 3735.36 83.90 o -1 0 2 78637.33 77230.49 1516.53 o 0 0 2 8523.49 8664.50 172.58 o 2 0 2 1902.64 2185.13 39.78 o 3 0 2 3102.58 3059.01 57.11 o 4 0 2 31.73 24.80 26.42 o -4 1 2 33.89 36.06 19.09 o -3 1 2 429.60 462.62 45.23 o -2 1 2 23.74 27.36 7.26 o -1 1 2 55.84 72.77 9.85 o 0 1 2 1235.39 1266.87 15.95 o 1 1 2 1011.52 1007.46 11.69 o 2 1 2 4264.19 4342.03 56.20 o 3 1 2 1077.27 1081.50 24.63 o 4 1 2 852.12 841.78 37.13 o -4 2 2 289.47 304.01 24.44 o -3 2 2 1011.65 1068.82 29.47 o -2 2 2 214.66 209.99 21.09 o -1 2 2 922.42 919.38 14.25 o 0 2 2 1095.58 1112.03 11.67 o 1 2 2 4067.83 4177.23 38.59 o 2 2 2 2127.87 2022.91 31.15 o 3 2 2 888.88 900.57 22.85 o 4 2 2 138.48 121.81 23.77 o -4 3 2 28.53 36.27 22.94 o -3 3 2 269.63 310.71 22.06 o -2 3 2 1.60 0.86 11.24 o -1 3 2 2495.05 2730.30 43.48 o 0 3 2 190.84 159.79 4.25 o 1 3 2 216.90 262.63 6.78 o 2 3 2 1498.80 1530.20 22.13 o 3 3 2 380.81 356.91 66.28 o 4 3 2 423.98 457.61 29.67 o -4 4 2 748.51 785.99 34.27 o -3 4 2 52.70 40.19 13.94 o -2 4 2 7860.34 7886.86 117.73 o -1 4 2 1457.95 1436.43 27.05 o 0 4 2 15052.18 14445.77 124.70 o 1 4 2 75.39 116.98 3.40 o 2 4 2 3962.32 3883.93 45.03 o 3 4 2 33.94 37.11 10.15 o 4 4 2 72.07 64.10 21.08 o -4 5 2 326.71 365.48 55.70 o -3 5 2 852.07 817.85 27.50 o -2 5 2 240.12 285.80 14.51 o -1 5 2 111.66 127.71 5.36 o 0 5 2 1471.95 1608.61 16.90 o 1 5 2 2328.28 2387.49 21.55 o 2 5 2 1993.87 1988.05 40.74 o 3 5 2 1257.21 1323.78 43.43 o -4 6 2 96.64 95.61 23.67 o -3 6 2 161.40 197.35 17.76 o -2 6 2 585.18 537.84 14.87 o -1 6 2 4105.75 4108.38 45.95 o 0 6 2 27.60 3.36 3.17 o 1 6 2 2252.72 2135.14 20.03 o 2 6 2 81.87 87.69 10.81 o 3 6 2 1287.75 1340.68 29.52 o -3 7 2 5.46 2.27 14.51 o -2 7 2 107.93 120.08 9.98 o -1 7 2 116.09 138.46 5.11 o 0 7 2 1297.41 1404.94 16.35 o 1 7 2 37.11 20.29 3.78 o 2 7 2 917.38 943.11 25.85 o 3 7 2 193.73 195.20 24.56 o -3 8 2 3004.54 3104.83 61.44 o -2 8 2 385.12 403.85 16.53 o -1 8 2 10438.28 10291.62 103.35 o 0 8 2 1253.18 1243.00 15.60 o 1 8 2 14506.12 14835.40 127.95 o 2 8 2 447.59 441.00 18.98 o 3 8 2 1360.52 1400.04 31.03 o -3 9 2 89.04 101.14 13.62 o -2 9 2 205.42 231.10 16.28 o -1 9 2 739.88 755.70 23.74 o 0 9 2 1147.33 1138.65 15.32 o 1 9 2 2672.14 2749.35 32.57 o 2 9 2 1050.23 1083.04 32.94 o 3 9 2 1182.47 1227.86 76.98 o -3 10 2 154.97 155.47 14.87 o -2 10 2 1226.55 1237.26 21.67 o -1 10 2 1.87 10.06 7.90 o 0 10 2 2123.84 2007.21 25.98 o 1 10 2 465.20 473.46 11.91 o 2 10 2 1433.80 1482.86 39.83 o 3 10 2 306.61 304.16 25.38 o -3 11 2 27.00 36.93 18.90 o -2 11 2 20.36 25.26 10.37 o -1 11 2 26.31 31.75 9.20 o 0 11 2 398.06 407.30 16.32 o 1 11 2 36.37 28.92 8.46 o 2 11 2 144.91 153.17 26.15 o 3 11 2 11.88 -4.94 20.99 o -2 12 2 2005.28 2080.47 36.47 o -1 12 2 474.04 477.86 16.76 o 0 12 2 3873.19 3779.90 43.93 o 1 12 2 274.99 288.59 14.10 o 2 12 2 1011.92 1059.60 36.90 o -2 13 2 101.86 112.96 19.90 o -1 13 2 0.05 -6.17 9.04 o 0 13 2 58.88 57.85 8.00 o 1 13 2 668.65 676.65 21.00 o 2 13 2 119.75 143.34 22.12 o -2 14 2 231.59 193.54 23.23 o -1 14 2 1343.69 1348.99 28.76 o 0 14 2 43.89 42.86 8.94 o 1 14 2 2084.46 2008.67 36.73 o 2 14 2 189.94 165.76 24.20 o -1 15 2 118.37 117.30 13.78 o 0 15 2 60.28 36.42 15.36 o 1 15 2 184.92 167.19 15.54 o -1 16 2 3145.00 3138.87 50.74 o 0 16 2 443.26 449.10 19.78 o 1 16 2 3400.92 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8 3 300.24 302.90 11.13 o 3 8 3 4453.22 4452.30 66.60 o -3 9 3 897.96 887.50 24.85 o -2 9 3 2196.56 2249.60 34.15 o -1 9 3 1874.03 1986.68 26.89 o 0 9 3 2254.52 2143.86 27.92 o 1 9 3 697.57 768.73 15.32 o 2 9 3 591.43 570.81 30.12 o 3 9 3 62.03 51.72 20.67 o -3 10 3 99.59 132.28 15.16 o -2 10 3 1440.28 1540.31 24.92 o -1 10 3 348.39 361.86 12.19 o 0 10 3 1874.25 1866.51 30.30 o 1 10 3 85.36 98.48 10.45 o 2 10 3 1198.65 1188.09 29.27 o 3 10 3 7.91 -8.93 20.26 o -3 11 3 628.29 636.43 32.06 o -2 11 3 1554.10 1634.13 30.88 o -1 11 3 1150.27 1156.14 23.82 o 0 11 3 739.87 728.64 18.63 o 1 11 3 900.62 826.52 21.07 o 2 11 3 104.22 111.08 13.33 o -2 12 3 4.02 1.31 11.01 o -1 12 3 45.28 61.23 12.52 o 0 12 3 2963.21 2828.46 42.78 o 1 12 3 4.15 7.60 9.99 o 2 12 3 4182.23 4064.01 60.43 o -2 13 3 2581.71 2558.74 42.96 o -1 13 3 1225.82 1263.68 27.58 o 0 13 3 2922.11 2729.21 42.64 o 1 13 3 1251.45 1164.48 26.97 o 2 13 3 526.77 577.06 22.23 o -2 14 3 882.41 892.31 35.15 o -1 14 3 997.01 999.68 25.23 o 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