#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/32/2203247.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_2203247_Fobs loop_ _publ_author_name 'Xu, Hongbin' 'Liang, Yucang' 'Su, Zhongmin' 'Zhao, Yahui' 'Shao, Kuizhan' 'Zhang, Hengjun' 'Yue, Shumei' _publ_section_title ; Tetraaqua(2,2'-bipyridine)zinc(II) terephthalate ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m142 _journal_page_last m144 _journal_volume 60 _journal_year 2004 _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 102.402 _cell_angle_gamma 90.000 _cell_length_a 7.6414 _cell_length_b 23.5085 _cell_length_c 11.1345 _exptl_crystal_F_000 944.00 _reflns_d_resolution_high 0.7700 _[local]_cod_data_source_file ww6148Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 6 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 303.82 _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 0 408.03 535.61 10.00 o 2 0 0 86102.96 75671.45 245.73 o 3 0 0 19580.62 23543.42 463.97 o 4 0 0 14077.38 16734.62 349.02 o 5 0 0 8634.00 10603.87 318.20 o 6 0 0 1382.64 1648.47 52.48 o 7 0 0 7022.50 8084.93 126.61 o 8 0 0 127.02 119.12 26.66 o 9 0 0 182.08 199.08 49.15 o 1 1 0 3425.00 3942.51 44.98 o 2 1 0 2504.92 3026.23 52.48 o 3 1 0 14383.70 16997.84 232.40 o 4 1 0 1652.90 1711.78 36.65 o 5 1 0 691.27 931.27 29.15 o 6 1 0 2479.44 3204.48 101.62 o 7 1 0 161.82 219.91 29.15 o 8 1 0 118.87 124.95 46.65 o 9 1 0 13.15 1.67 25.82 o 0 2 0 3060.59 3.33 1.67 o 1 2 0 9.44 15.83 9.16 o 2 2 0 24195.07 28084.00 452.31 o 3 2 0 1517.18 1880.87 51.64 o 4 2 0 6712.53 8265.68 155.77 o 5 2 0 868.07 1095.37 42.48 o 6 2 0 1100.36 1200.33 32.49 o 7 2 0 537.88 624.74 39.98 o 8 2 0 87.32 62.47 25.82 o 9 2 0 5.56 13.33 34.15 o 1 3 0 8243.63 10090.75 264.89 o 2 3 0 1183.86 1453.55 24.16 o 3 3 0 5074.02 6380.65 115.78 o 4 3 0 4917.32 6134.92 179.92 o 5 3 0 398.85 490.63 25.82 o 6 3 0 603.35 724.69 34.99 o 7 3 0 38.95 48.31 20.82 o 8 3 0 668.29 733.02 69.97 o 9 3 0 8.18 14.99 34.15 o 0 4 0 4023.39 4891.27 18.33 o 1 4 0 69.47 81.63 10.83 o 2 4 0 1362.38 1655.97 57.48 o 3 4 0 6553.12 8033.28 230.74 o 4 4 0 8.16 22.49 15.83 o 5 4 0 1958.90 2333.18 81.63 o 6 4 0 159.51 174.09 28.32 o 7 4 0 2496.01 3114.52 97.46 o 8 4 0 283.76 315.70 34.15 o 9 4 0 169.65 192.42 39.15 o 1 5 0 1119.22 1625.98 54.98 o 2 5 0 6.25 10.00 10.00 o 3 5 0 5024.76 5868.36 127.45 o 4 5 0 471.77 448.98 24.16 o 5 5 0 29.20 38.32 18.33 o 6 5 0 235.64 338.19 24.16 o 7 5 0 241.02 283.21 44.15 o 8 5 0 124.90 162.43 39.15 o 9 5 0 111.66 116.62 43.32 o 0 6 0 92309.49 72393.67 1012.91 o 1 6 0 707.67 951.27 49.98 o 2 6 0 1324.35 1574.34 49.15 o 3 6 0 3172.80 3983.32 104.96 o 4 6 0 77.85 84.96 17.49 o 5 6 0 1090.77 1327.77 51.64 o 6 6 0 3.57 13.33 19.16 o 7 6 0 1287.49 1556.01 129.11 o 8 6 0 25.06 16.66 21.66 o 9 6 0 4.87 -1.67 34.15 o 1 7 0 5689.45 7411.05 214.91 o 2 7 0 311.29 412.33 19.16 o 3 7 0 111.65 160.77 13.33 o 4 7 0 751.74 1081.21 27.49 o 5 7 0 4.51 21.66 13.33 o 6 7 0 25.41 43.32 12.49 o 7 7 0 19.19 38.32 24.16 o 8 7 0 119.25 154.10 35.82 o 9 7 0 16.30 25.82 19.99 o 0 8 0 22687.38 29330.14 746.35 o 1 8 0 408.41 551.43 24.99 o 2 8 0 36.95 37.48 9.16 o 3 8 0 8.89 14.16 10.83 o 4 8 0 1521.02 1962.51 54.14 o 5 8 0 27.64 59.97 18.33 o 6 8 0 53.33 64.97 13.33 o 7 8 0 68.34 102.46 19.16 o 8 8 0 166.38 200.75 43.32 o 9 8 0 77.28 93.29 23.32 o 1 9 0 1052.90 1339.44 24.16 o 2 9 0 465.31 528.11 49.98 o 3 9 0 1053.15 1112.86 93.29 o 4 9 0 5637.44 7272.77 423.99 o 5 9 0 34.69 27.49 14.99 o 6 9 0 474.64 586.42 61.64 o 7 9 0 3.36 6.66 19.99 o 8 9 0 1220.98 1431.90 134.11 o 9 9 0 88.80 107.45 33.32 o 0 10 0 163.78 103.29 8.33 o 1 10 0 34.94 45.81 6.66 o 2 10 0 2472.79 2914.61 125.78 o 3 10 0 1292.69 1526.02 120.78 o 4 10 0 1813.74 2314.86 167.43 o 5 10 0 367.23 416.49 42.48 o 6 10 0 12.06 5.00 18.33 o 7 10 0 579.12 744.69 73.30 o 8 10 0 102.90 117.45 30.82 o 9 10 0 133.31 138.28 28.32 o 1 11 0 19.76 61.64 21.66 o 2 11 0 103.67 105.79 13.33 o 3 11 0 1003.99 1247.81 94.96 o 4 11 0 34.00 53.31 23.32 o 5 11 0 132.06 143.27 23.32 o 6 11 0 137.08 176.59 19.99 o 7 11 0 9.14 14.16 19.99 o 8 11 0 104.19 106.62 28.32 o 9 11 0 20.74 27.49 43.32 o 0 12 0 2242.43 2445.64 82.47 o 1 12 0 1188.85 1483.54 68.30 o 2 12 0 627.43 743.85 39.98 o 3 12 0 25.77 24.16 18.33 o 4 12 0 495.91 594.75 71.64 o 5 12 0 138.95 167.43 24.16 o 6 12 0 13.60 24.99 20.82 o 7 12 0 115.71 123.28 24.99 o 8 12 0 101.30 114.12 36.65 o 1 13 0 14725.72 18588.84 798.83 o 2 13 0 801.59 973.76 33.32 o 3 13 0 1757.58 1958.34 124.95 o 4 13 0 4860.93 6383.98 357.35 o 5 13 0 152.23 189.92 19.16 o 6 13 0 2272.12 2827.98 162.43 o 7 13 0 89.93 96.63 31.65 o 8 13 0 683.50 801.33 87.46 o 0 14 0 1101.82 1308.62 10.00 o 1 14 0 1136.73 1454.39 44.15 o 2 14 0 2193.73 2807.98 125.78 o 3 14 0 1539.10 1759.26 99.12 o 4 14 0 2197.10 2932.10 210.74 o 5 14 0 1933.27 2488.12 143.27 o 6 14 0 41.84 59.97 28.32 o 7 14 0 1136.17 1465.22 118.28 o 8 14 0 123.04 135.78 42.48 o 1 15 0 6009.82 7605.96 149.94 o 2 15 0 490.15 598.91 41.65 o 3 15 0 826.27 891.29 63.31 o 4 15 0 1491.36 1902.53 112.45 o 5 15 0 717.20 922.11 65.81 o 6 15 0 325.94 379.01 28.32 o 7 15 0 84.56 109.95 41.65 o 8 15 0 489.77 530.61 61.64 o 0 16 0 4110.33 5392.73 79.13 o 1 16 0 186.77 179.92 22.49 o 2 16 0 1.03 0.83 14.99 o 3 16 0 984.14 1170.34 79.13 o 4 16 0 234.47 282.38 30.82 o 5 16 0 326.66 418.16 34.99 o 6 16 0 11.64 15.83 17.49 o 7 16 0 368.37 416.49 43.32 o 8 16 0 3.94 4.16 23.32 o 1 17 0 7181.30 8572.22 178.26 o 2 17 0 305.89 371.51 20.82 o 3 17 0 4561.50 5962.49 424.82 o 4 17 0 1337.75 1786.75 168.26 o 5 17 0 452.78 631.40 53.31 o 6 17 0 1545.10 1860.88 93.29 o 7 17 0 8.08 44.98 36.65 o 8 17 0 126.63 134.11 29.99 o 0 18 0 15861.17 17679.22 816.32 o 1 18 0 323.42 397.33 23.32 o 2 18 0 3690.91 4747.17 159.93 o 3 18 0 1066.23 1431.90 107.45 o 4 18 0 1263.42 1577.67 73.30 o 5 18 0 715.12 861.30 66.64 o 6 18 0 154.93 200.75 35.82 o 7 18 0 764.65 932.11 88.30 o 1 19 0 727.02 956.26 25.82 o 2 19 0 159.92 214.91 14.99 o 3 19 0 5.78 5.83 18.33 o 4 19 0 589.77 719.70 52.48 o 5 19 0 29.83 21.66 29.15 o 6 19 0 705.30 897.12 60.81 o 7 19 0 195.54 217.41 36.65 o 0 20 0 131.08 159.93 20.82 o 1 20 0 52.77 59.97 14.99 o 2 20 0 220.76 258.22 19.16 o 3 20 0 6.77 15.83 19.99 o 4 20 0 70.26 104.12 28.32 o 5 20 0 154.36 239.07 36.65 o 6 20 0 103.82 96.63 37.48 o 7 20 0 39.10 41.65 34.99 o 1 21 0 952.09 1095.37 29.99 o 2 21 0 6.53 8.33 14.16 o 3 21 0 23.34 29.15 24.99 o 4 21 0 12.34 22.49 32.49 o 5 21 0 168.45 213.24 28.32 o 6 21 0 1.66 -17.49 23.32 o 7 21 0 33.72 62.47 32.49 o 0 22 0 924.83 1177.84 35.82 o 1 22 0 8.28 10.00 12.49 o 2 22 0 8.67 10.00 16.66 o 3 22 0 871.77 1068.72 38.32 o 4 22 0 55.15 64.14 22.49 o 5 22 0 125.61 141.61 35.82 o 6 22 0 53.30 44.15 34.15 o 1 23 0 964.30 1192.83 32.49 o 2 23 0 88.32 107.45 19.99 o 3 23 0 1733.89 2068.30 45.81 o 4 23 0 314.88 368.18 39.98 o 5 23 0 60.25 79.13 44.15 o 6 23 0 313.76 391.50 47.48 o 0 24 0 3485.93 4378.16 83.30 o 1 24 0 5.11 10.00 21.66 o 2 24 0 789.14 912.95 53.31 o 3 24 0 686.82 825.49 24.99 o 4 24 0 121.37 124.95 22.49 o 5 24 0 219.71 264.89 52.48 o 1 25 0 59.95 76.63 14.99 o 2 25 0 1.73 3.33 14.99 o 3 25 0 2.63 -9.16 38.32 o 4 25 0 1.82 10.83 22.49 o 5 25 0 9.75 14.16 24.99 o 0 26 0 189.88 221.57 17.49 o 1 26 0 48.83 61.64 14.16 o 2 26 0 274.58 289.04 19.16 o 3 26 0 190.84 254.89 24.16 o 4 26 0 234.75 259.89 37.48 o 5 26 0 185.35 221.57 35.82 o 1 27 0 343.35 438.15 24.16 o 2 27 0 194.42 213.24 36.65 o 3 27 0 426.10 500.62 19.99 o 4 27 0 536.56 672.22 29.99 o 0 28 0 732.12 858.80 39.98 o 1 28 0 0.86 18.33 22.49 o 2 28 0 279.12 338.19 24.16 o 3 28 0 289.32 315.70 28.32 o 1 29 0 15.96 7.50 24.16 o 2 29 0 3.59 0.83 22.49 o 3 29 0 143.34 99.96 39.15 o 0 30 0 60.38 95.79 73.30 o 1 30 0 55.71 70.80 21.66 o -9 1 1 47.86 53.31 24.99 o -8 1 1 791.29 750.52 34.99 o -7 1 1 6.61 25.82 19.16 o -6 1 1 2512.70 2293.20 193.25 o -5 1 1 1101.06 1077.88 62.47 o -4 1 1 12959.79 12747.13 161.60 o -3 1 1 8998.40 8664.68 129.11 o -2 1 1 5584.44 5127.01 56.64 o -1 1 1 19780.93 16217.33 235.73 o 0 1 1 1063.06 159.10 113.29 o 1 1 1 33898.94 23685.86 1331.94 o 2 1 1 1.32 -1.67 8.33 o 3 1 1 9848.88 9450.19 167.43 o 4 1 1 871.24 842.15 18.33 o 5 1 1 513.95 463.97 48.31 o 6 1 1 227.79 193.25 29.99 o 7 1 1 35.48 27.49 20.82 o 8 1 1 355.23 333.19 34.15 o 9 1 1 4.16 -13.33 30.82 o -9 2 1 498.57 480.63 27.49 o -8 2 1 315.99 314.87 18.33 o -7 2 1 2817.58 2809.65 115.78 o -6 2 1 0.85 5.00 21.66 o -5 2 1 6515.52 6017.46 135.78 o -4 2 1 4941.71 5005.39 84.13 o -3 2 1 9478.96 8765.47 159.10 o -2 2 1 13538.72 12279.83 246.56 o -1 2 1 3531.93 3216.98 65.81 o 0 2 1 17883.44 15093.64 264.06 o 1 2 1 308.69 287.38 10.83 o 2 2 1 3829.66 3407.73 149.10 o 3 2 1 5510.53 5145.33 204.91 o 4 2 1 2611.60 2592.24 108.29 o 5 2 1 720.55 584.75 44.98 o 6 2 1 82.54 84.96 18.33 o 7 2 1 1932.08 1836.73 141.61 o 8 2 1 80.34 74.14 27.49 o 9 2 1 76.54 78.30 49.98 o -9 3 1 616.64 559.76 28.32 o -8 3 1 401.78 409.83 32.49 o -7 3 1 469.62 489.79 34.15 o -6 3 1 1776.10 1471.05 132.44 o -5 3 1 147.21 164.93 19.99 o -4 3 1 18969.07 18646.31 528.11 o -3 3 1 47.16 14.16 14.16 o -2 3 1 5048.31 4533.09 78.30 o -1 3 1 574.74 453.98 11.66 o 0 3 1 2.77 4.16 1.67 o 1 3 1 31025.91 22569.66 345.69 o 2 3 1 1073.63 1052.89 34.15 o 3 3 1 6405.77 5877.52 254.06 o 4 3 1 2815.88 2914.61 140.77 o 5 3 1 25.99 25.82 12.49 o 6 3 1 609.96 548.10 42.48 o 7 3 1 19.21 13.33 25.82 o 8 3 1 1356.27 1227.82 68.30 o 9 3 1 16.97 22.49 28.32 o -9 4 1 0.83 3.33 34.99 o -8 4 1 184.79 167.43 29.15 o -7 4 1 127.04 101.62 24.99 o -6 4 1 265.36 264.06 21.66 o -5 4 1 465.39 385.67 17.49 o -4 4 1 561.46 598.91 17.49 o -3 4 1 16.22 33.32 9.16 o -2 4 1 2055.41 1827.56 49.98 o -1 4 1 212.82 221.57 13.33 o 0 4 1 1165.46 1082.88 25.82 o 1 4 1 511.29 458.14 24.16 o 2 4 1 2164.96 2044.14 49.98 o 3 4 1 1049.44 1024.57 69.97 o 4 4 1 425.39 435.65 33.32 o 5 4 1 26.91 44.98 16.66 o 6 4 1 1.38 8.33 27.49 o 7 4 1 235.41 256.56 17.49 o 8 4 1 35.83 29.99 26.66 o 9 4 1 1.55 7.50 19.16 o -9 5 1 0.42 -10.00 25.82 o -8 5 1 35.86 28.32 18.33 o -7 5 1 217.47 199.92 22.49 o -6 5 1 35.69 54.14 16.66 o -5 5 1 16.09 24.16 19.99 o -4 5 1 838.31 1052.06 43.32 o -3 5 1 372.89 379.01 14.99 o -2 5 1 290.24 248.23 10.83 o -1 5 1 8.42 31.65 10.83 o 0 5 1 277.41 287.38 7.50 o 1 5 1 11475.22 10648.85 318.20 o 2 5 1 252.67 244.90 8.33 o 3 5 1 327.73 262.39 19.99 o 4 5 1 431.56 346.52 24.16 o 5 5 1 63.17 65.81 15.83 o 6 5 1 726.92 745.52 50.81 o 7 5 1 25.77 35.82 17.49 o 8 5 1 4.20 5.83 22.49 o 9 5 1 58.07 62.47 31.65 o -9 6 1 11.09 18.33 23.32 o -8 6 1 110.31 120.78 19.16 o -7 6 1 2025.74 1892.54 94.13 o -6 6 1 1.78 14.16 15.83 o -5 6 1 22.43 11.66 15.83 o -4 6 1 4.75 1.67 13.33 o -3 6 1 1023.45 975.42 36.65 o -2 6 1 144.02 175.76 29.15 o -1 6 1 515.70 480.63 19.16 o 0 6 1 33218.59 26628.78 775.51 o 1 6 1 113.87 97.46 12.49 o 2 6 1 18.09 33.32 10.00 o 3 6 1 1372.74 1264.47 80.80 o 4 6 1 2115.27 1956.68 123.28 o 5 6 1 1882.94 1849.22 110.79 o 6 6 1 173.65 168.26 19.16 o 7 6 1 1134.02 1150.35 74.97 o 8 6 1 7.80 10.00 19.16 o 9 6 1 135.43 146.60 40.82 o -9 7 1 34.46 55.81 30.82 o -8 7 1 179.37 168.26 21.66 o -7 7 1 201.88 214.91 19.99 o -6 7 1 462.60 489.79 35.82 o -5 7 1 104.11 95.79 18.33 o -4 7 1 1167.57 991.25 45.81 o -3 7 1 1058.65 991.25 41.65 o -2 7 1 622.21 582.25 24.16 o -1 7 1 1426.45 1328.61 40.82 o 0 7 1 160.98 154.93 10.83 o 1 7 1 295.84 280.72 146.60 o 2 7 1 33.72 49.15 8.33 o 3 7 1 7399.33 7019.54 290.71 o 4 7 1 2152.06 2034.14 87.46 o 5 7 1 805.99 771.34 36.65 o 6 7 1 1859.38 1821.73 113.29 o 7 7 1 1.75 19.16 24.16 o 8 7 1 544.24 509.79 43.32 o 9 7 1 13.61 20.82 24.99 o -9 8 1 94.35 86.63 28.32 o -8 8 1 8.60 4.16 34.99 o -7 8 1 1225.70 1160.34 65.81 o -6 8 1 10.99 23.32 21.66 o -5 8 1 191.99 184.09 14.16 o -4 8 1 491.74 469.80 27.49 o -3 8 1 121.76 96.63 15.83 o -2 8 1 1949.20 1862.55 76.63 o -1 8 1 32.54 44.15 6.66 o 0 8 1 6113.48 5599.31 356.52 o 1 8 1 222.39 207.41 24.16 o 2 8 1 535.53 757.18 47.48 o 3 8 1 2966.23 2904.61 109.12 o 4 8 1 693.27 703.87 39.98 o 5 8 1 1673.16 1534.35 68.30 o 6 8 1 4.91 5.83 13.33 o 7 8 1 701.24 665.55 51.64 o 8 8 1 3.30 3.33 19.16 o 9 8 1 53.70 41.65 34.99 o -9 9 1 32.43 30.82 33.32 o -8 9 1 17.78 29.99 23.32 o -7 9 1 0.21 11.66 19.16 o -6 9 1 68.11 62.47 22.49 o -5 9 1 65.08 76.63 14.99 o -4 9 1 167.35 170.76 14.16 o -3 9 1 281.80 303.21 21.66 o -2 9 1 788.60 748.02 39.98 o -1 9 1 104.51 92.46 13.33 o 0 9 1 528.84 513.12 29.15 o 1 9 1 1625.18 1483.54 55.81 o 2 9 1 22.64 19.16 13.33 o 3 9 1 83.10 74.97 10.83 o 4 9 1 0.81 2.50 16.66 o 5 9 1 4.11 2.50 20.82 o 6 9 1 7.40 10.83 24.16 o 7 9 1 11.26 23.32 29.15 o 8 9 1 22.36 21.66 23.32 o 9 9 1 1.08 3.33 18.33 o -9 10 1 3.99 1.67 31.65 o -8 10 1 17.49 16.66 31.65 o -7 10 1 751.51 728.03 32.49 o -6 10 1 0.04 -5.00 28.32 o -5 10 1 136.99 130.78 21.66 o -4 10 1 1.26 -0.83 13.33 o -3 10 1 2466.04 2384.83 129.95 o -2 10 1 317.88 367.35 24.16 o -1 10 1 522.14 441.48 43.32 o 0 10 1 9642.24 8884.59 251.56 o 1 10 1 5.16 8.33 10.00 o 2 10 1 1240.46 1292.79 30.82 o 3 10 1 781.22 761.35 42.48 o 4 10 1 468.08 465.64 39.98 o 5 10 1 692.88 759.68 48.31 o 6 10 1 189.18 214.08 38.32 o 7 10 1 991.89 908.78 79.97 o 8 10 1 0.59 -3.33 29.15 o -9 11 1 50.08 29.15 28.32 o -8 11 1 249.69 209.91 34.99 o -7 11 1 336.72 333.19 61.64 o -6 11 1 456.79 447.31 35.82 o -5 11 1 40.65 34.99 21.66 o -4 11 1 1144.07 947.93 51.64 o -3 11 1 4236.55 4003.31 154.93 o -2 11 1 47.48 37.48 11.66 o -1 11 1 3488.28 2963.75 223.24 o 0 11 1 601.73 613.91 31.65 o 1 11 1 221.89 159.10 29.15 o 2 11 1 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