#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/30/2203012.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_2203012_Fobs loop_ _publ_author_name 'Yang, Shi-Yao' 'Long, La-Sheng' 'Tao, Jun' 'Huang, Rong-Bin' 'Zheng, Lan-Sun' 'Ng, Seik Weng' _publ_section_title ; Poly[nickel(II)-\m-4,4'-bipyridine-\m-terephthalato] ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m454 _journal_page_last m455 _journal_volume 59 _journal_year 2003 _space_group_IT_number 12 _symmetry_space_group_name_Hall '-C 2y' _symmetry_space_group_name_H-M 'C 1 2/m 1' _cell_angle_alpha 90.000 _cell_angle_beta 119.220 _cell_angle_gamma 90.000 _cell_length_a 16.6100 _cell_length_b 10.2220 _cell_length_c 11.2370 _exptl_crystal_F_000 776.00 _reflns_d_resolution_high 0.8114 _[local]_cod_data_source_file ya6163Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ' _shelx_refln_list_code 4 _shelx_f_calc_maximum 268.64 _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, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' '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 0 201.73 239.35 40.72 o 4 0 0 38872.09 40291.98 275.70 o 6 0 0 6101.14 5550.13 134.94 o 8 0 0 4756.42 4581.97 145.41 o 10 0 0 10279.50 10349.35 241.68 o 12 0 0 8.36 23.27 62.24 o 14 0 0 3843.62 3642.31 188.46 o 16 0 0 155.64 239.06 87.83 o 1 1 0 14480.26 14926.67 118.37 o 3 1 0 67884.86 66973.86 319.91 o 5 1 0 2733.65 2688.98 91.03 o 7 1 0 36270.96 36864.88 355.97 o 9 1 0 1891.57 2130.01 113.71 o 11 1 0 5592.80 5121.75 190.20 o 13 1 0 245.46 363.24 78.23 o 15 1 0 1032.82 977.18 129.71 o 17 1 0 428.78 566.53 107.02 o 0 2 0 72167.06 81542.53 351.61 o 2 2 0 3091.85 3242.72 86.67 o 4 2 0 25477.08 26850.85 252.15 o 6 2 0 1731.79 1904.33 91.90 o 8 2 0 2850.37 2816.65 116.62 o 10 2 0 3308.55 3430.01 150.65 o 12 2 0 505.01 492.08 85.21 o 14 2 0 1259.56 1240.08 128.84 o 16 2 0 6.47 103.83 63.40 o 1 3 0 795.84 755.86 66.89 o 3 3 0 7579.51 8269.07 151.52 o 5 3 0 122.50 100.92 50.31 o 7 3 0 12412.92 13274.20 235.86 o 9 3 0 1247.73 1216.53 103.24 o 11 3 0 3414.45 3326.76 161.99 o 13 3 0 294.26 177.99 84.34 o 15 3 0 369.84 301.59 104.12 o 17 3 0 171.05 105.57 93.65 o 0 4 0 75.16 91.03 49.44 o 2 4 0 127.70 174.21 53.22 o 4 4 0 8597.94 9151.44 183.80 o 6 4 0 2204.81 2212.90 107.61 o 8 4 0 1494.60 1659.46 106.44 o 10 4 0 96.27 94.23 67.47 o 12 4 0 935.11 858.23 99.46 o 14 4 0 794.54 1140.62 110.51 o 16 4 0 2.69 73.29 82.01 o 1 5 0 4174.93 5606.84 158.79 o 3 5 0 959.05 803.55 77.65 o 5 5 0 289.04 244.00 68.64 o 7 5 0 2263.06 2093.37 116.33 o 9 5 0 288.46 261.74 72.12 o 11 5 0 3336.96 3192.40 176.53 o 13 5 0 911.48 962.93 118.37 o 15 5 0 822.70 988.81 130.00 o 0 6 0 9145.75 8540.70 211.14 o 2 6 0 229.54 112.55 56.42 o 4 6 0 6730.96 6987.11 193.98 o 6 6 0 1428.33 1715.29 114.00 o 8 6 0 678.53 855.32 91.32 o 10 6 0 1138.25 967.29 110.51 o 12 6 0 787.76 671.52 114.88 o 14 6 0 857.83 985.61 128.84 o 1 7 0 4742.81 5998.59 196.60 o 3 7 0 6762.37 6664.87 205.91 o 5 7 0 2367.79 2492.97 131.74 o 7 7 0 2110.30 2110.24 142.21 o 9 7 0 957.01 970.20 106.15 o 11 7 0 3746.79 4178.60 203.87 o 13 7 0 284.93 345.21 100.63 o 0 8 0 15464.73 14631.19 329.51 o 2 8 0 1830.74 2378.09 143.38 o 4 8 0 5561.96 6031.45 217.25 o 6 8 0 3398.41 3631.55 181.77 o 8 8 0 3715.77 3893.29 189.91 o 10 8 0 1444.62 1406.73 140.18 o 12 8 0 149.14 144.54 87.54 o 1 9 0 3227.61 3712.69 185.55 o 3 9 0 6569.39 6085.25 238.48 o 5 9 0 395.05 484.52 93.36 o 7 9 0 7927.49 7815.38 283.27 o 9 9 0 127.75 170.72 94.23 o 11 9 0 842.50 770.11 125.35 o 0 10 0 7542.12 7510.89 276.29 o 2 10 0 1759.50 1995.94 151.52 o 4 10 0 3709.30 3352.65 202.12 o 6 10 0 1452.11 1229.91 138.72 o 8 10 0 2037.22 2426.66 172.17 o 10 10 0 867.97 563.33 131.45 o 1 11 0 1178.43 1234.27 153.27 o 3 11 0 1537.61 1477.40 154.14 o 5 11 0 229.96 159.37 109.64 o 7 11 0 1999.38 1526.55 161.70 o 0 12 0 1498.96 1946.79 164.32 o 2 12 0 4.16 91.03 72.12 o 4 12 0 1368.71 1589.08 159.08 o -18 0 1 64.35 37.81 85.50 o -16 0 1 1926.84 1887.76 173.33 o -14 0 1 26.63 66.60 64.56 o -12 0 1 496.06 545.88 90.45 o -10 0 1 289.70 383.31 66.31 o -8 0 1 1013.90 1077.80 81.43 o -6 0 1 1516.26 1372.70 79.10 o -4 0 1 11251.88 11736.01 145.12 o -2 0 1 10486.60 11732.52 107.02 o 0 0 1 6775.24 6937.69 53.26 o 2 0 1 210.99 188.16 48.86 o 4 0 1 7608.26 7706.90 138.72 o 6 0 1 8913.99 9345.42 178.28 o 8 0 1 75.34 41.01 55.55 o 10 0 1 1477.58 1520.73 107.02 o 12 0 1 1047.17 1061.23 114.59 o 14 0 1 4783.71 4741.05 230.33 o 16 0 1 185.66 330.67 92.77 o -17 1 1 118.47 173.91 93.65 o -15 1 1 49.47 197.47 68.05 o -13 1 1 623.48 718.63 104.41 o -11 1 1 239.72 293.73 80.27 o -9 1 1 1587.93 1448.61 93.65 o -7 1 1 642.74 603.17 63.98 o -5 1 1 35.66 136.11 50.60 o -3 1 1 717.77 593.00 56.71 o -1 1 1 20358.78 21596.49 152.97 o 1 1 1 1444.43 1555.05 60.49 o 3 1 1 992.03 890.51 65.15 o 5 1 1 89.64 205.32 50.89 o 7 1 1 3033.95 2870.46 116.62 o 9 1 1 4454.29 4114.32 158.79 o 11 1 1 1686.09 1907.53 131.45 o 13 1 1 883.11 900.98 112.26 o 15 1 1 44.39 0.00 90.16 o 17 1 1 695.21 717.76 119.53 o -18 2 1 28.67 171.88 99.17 o -16 2 1 533.96 679.95 102.95 o -14 2 1 24.11 108.48 65.73 o -12 2 1 2078.32 2138.74 132.33 o -10 2 1 30.53 -22.39 60.78 o -8 2 1 2741.66 2512.74 110.80 o -6 2 1 4494.80 4168.13 119.24 o -4 2 1 4011.54 3812.45 104.12 o -2 2 1 10.85 44.50 51.48 o 0 2 1 502.70 556.27 41.49 o 2 2 1 8772.86 8814.37 139.02 o 4 2 1 2235.56 2157.06 89.87 o 6 2 1 8168.99 8023.90 175.95 o 8 2 1 9.10 17.16 49.73 o 10 2 1 2991.61 2956.83 148.03 o 12 2 1 282.73 326.02 81.72 o 14 2 1 915.96 877.42 114.59 o 16 2 1 436.42 306.82 121.57 o -17 3 1 37.36 -96.26 96.26 o -15 3 1 400.74 458.34 100.92 o -13 3 1 640.99 665.99 104.41 o -11 3 1 47.42 16.00 70.38 o -9 3 1 4915.10 4721.57 161.41 o -7 3 1 2223.12 2230.06 105.86 o -5 3 1 14779.23 14705.93 215.21 o -3 3 1 368.19 227.72 59.04 o -1 3 1 6586.04 6730.60 138.14 o 1 3 1 1142.39 1130.73 73.87 o 3 3 1 7484.48 7452.14 148.61 o 5 3 1 8274.93 8418.85 177.99 o 7 3 1 2922.12 2845.74 125.35 o 9 3 1 389.18 430.71 75.61 o 11 3 1 691.61 591.25 97.72 o 13 3 1 492.97 421.12 94.81 o 15 3 1 13.87 -78.81 81.72 o -16 4 1 277.40 259.13 99.17 o -14 4 1 113.91 205.61 79.98 o -12 4 1 3541.61 3941.57 170.72 o -10 4 1 1163.64 1104.85 99.75 o -8 4 1 4736.98 4845.46 162.57 o -6 4 1 1224.07 1100.49 86.38 o -4 4 1 8946.72 8800.12 180.31 o -2 4 1 815.55 868.41 73.87 o 0 4 1 84.43 47.72 40.12 o 2 4 1 9036.08 9398.35 176.82 o 4 4 1 109.49 69.22 50.60 o 6 4 1 5964.93 5715.91 167.52 o 8 4 1 154.40 204.16 55.55 o 10 4 1 3184.35 3300.59 167.52 o 12 4 1 562.36 589.51 90.16 o 14 4 1 104.79 159.37 74.45 o 16 4 1 67.88 49.15 92.77 o -17 5 1 272.44 253.31 102.37 o -15 5 1 969.97 933.84 119.24 o -13 5 1 590.79 700.60 100.34 o -11 5 1 51.63 18.61 76.49 o -9 5 1 979.27 832.35 100.04 o -7 5 1 1227.42 1456.46 101.50 o -5 5 1 9261.35 9959.94 214.34 o -3 5 1 3399.89 3344.21 127.96 o -1 5 1 14374.77 14733.85 243.71 o 1 5 1 782.08 603.76 77.94 o 3 5 1 9487.33 10030.03 209.10 o 5 5 1 2728.94 2933.57 131.45 o 7 5 1 164.45 162.57 70.67 o 9 5 1 208.37 220.45 76.20 o 11 5 1 94.64 48.86 74.74 o 13 5 1 1444.45 1544.00 151.52 o 15 5 1 81.60 152.10 79.69 o -16 6 1 307.31 441.18 98.88 o -14 6 1 4.27 16.87 77.36 o -12 6 1 2926.05 3005.40 170.72 o -10 6 1 84.73 69.51 68.93 o -8 6 1 1789.20 1485.25 121.57 o -6 6 1 338.67 288.21 68.64 o -4 6 1 1110.01 925.99 92.77 o -2 6 1 3288.19 4115.78 150.36 o 0 6 1 1838.08 2468.48 211.14 o 2 6 1 2689.13 2535.43 123.89 o 4 6 1 174.07 86.38 67.47 o 6 6 1 2049.69 1737.98 125.35 o 8 6 1 36.52 140.47 59.62 o 10 6 1 3152.70 3199.38 179.73 o 12 6 1 303.16 300.13 97.72 o 14 6 1 447.12 262.03 114.00 o -15 7 1 129.97 28.79 89.57 o -13 7 1 616.02 683.73 116.04 o -11 7 1 629.56 529.30 99.75 o -9 7 1 7.66 -19.78 61.95 o -7 7 1 322.94 299.26 77.94 o -5 7 1 2920.42 2921.64 147.45 o -3 7 1 53.65 36.35 66.89 o -1 7 1 5995.78 5648.72 190.78 o 1 7 1 208.10 380.69 79.98 o 3 7 1 5369.25 5793.26 192.24 o 5 7 1 179.57 98.88 68.05 o 7 7 1 13.27 45.08 74.45 o 9 7 1 1356.20 1172.90 119.24 o 11 7 1 419.91 238.19 91.90 o 13 7 1 755.49 627.31 127.96 o -14 8 1 72.86 29.08 87.54 o -12 8 1 277.93 277.74 93.36 o -10 8 1 234.71 257.38 90.74 o -8 8 1 2173.89 2012.81 151.81 o -6 8 1 139.63 85.21 83.47 o -4 8 1 229.99 148.61 85.79 o -2 8 1 55.30 235.28 65.15 o 0 8 1 28.81 210.76 49.70 o 2 8 1 487.26 554.32 83.47 o 4 8 1 33.60 -25.59 75.91 o 6 8 1 4853.00 4376.36 202.12 o 8 8 1 49.37 -88.41 88.41 o 10 8 1 1514.56 1737.40 157.05 o 12 8 1 0.83 -47.70 91.03 o -13 9 1 10.44 -40.13 92.77 o -11 9 1 21.19 0.00 83.18 o -9 9 1 859.69 745.97 114.88 o -7 9 1 47.94 61.36 80.56 o -5 9 1 188.03 203.00 88.12 o 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653.49 131.74 o -16 0 2 907.10 1050.76 128.55 o -14 0 2 107.01 189.04 78.81 o -12 0 2 149.18 154.43 72.71 o -10 0 2 2028.69 2043.93 107.90 o -8 0 2 1124.82 1061.81 79.10 o -6 0 2 3017.26 3702.22 106.73 o -4 0 2 5894.29 6362.70 118.37 o -2 0 2 59845.57 63025.89 275.70 o 0 0 2 250.05 224.74 33.79 o 2 0 2 150.62 104.12 52.64 o 4 0 2 4573.62 4894.61 125.64 o 6 0 2 118.33 14.54 56.42 o 8 0 2 1370.78 1288.07 100.92 o 10 0 2 73.57 46.24 73.58 o 12 0 2 2027.60 2482.20 156.46 o 14 0 2 301.29 142.80 104.70 o 16 0 2 327.40 258.25 107.02 o -19 1 2 24.69 -87.25 96.26 o -17 1 2 497.74 698.86 115.75 o -15 1 2 486.99 475.79 100.63 o -13 1 2 2383.98 2352.79 137.27 o -11 1 2 33.56 -68.34 68.34 o -9 1 2 3601.89 3536.16 128.84 o -7 1 2 1565.19 1491.36 79.40 o -5 1 2 54.40 -56.13 56.13 o -3 1 2 566.87 595.03 61.36 o -1 1 2 1674.69 1919.16 70.09 o 1 1 2 247.09 234.99 54.09 o 3 1 2 654.25 617.72 60.78 o 5 1 2 5938.37 6098.05 150.36 o 7 1 2 482.36 396.69 74.45 o 9 1 2 1178.06 1407.60 105.28 o 11 1 2 81.00 146.87 69.51 o 13 1 2 1049.45 1122.59 130.87 o 15 1 2 299.54 256.22 106.73 o -18 2 2 44.56 -27.05 95.10 o -16 2 2 361.11 466.49 99.46 o -14 2 2 279.24 383.89 88.70 o -12 2 2 100.43 31.70 68.34 o -10 2 2 1418.96 1368.63 98.88 o -8 2 2 131.17 214.05 58.17 o -6 2 2 7754.91 7556.26 155.59 o -4 2 2 713.59 729.97 68.05 o -2 2 2 12980.97 12960.98 172.17 o 0 2 2 3569.94 3470.81 93.50 o 2 2 2 5706.07 5486.44 123.89 o 4 2 2 456.28 427.51 62.24 o 6 2 2 416.20 344.05 60.78 o 8 2 2 2438.12 2611.62 125.93 o 10 2 2 378.85 413.26 73.29 o 12 2 2 656.12 649.42 102.08 o 14 2 2 48.23 -90.74 90.74 o -17 3 2 154.35 247.78 88.41 o -15 3 2 90.91 130.29 68.64 o -13 3 2 1566.38 1530.04 129.71 o -11 3 2 815.98 746.84 92.19 o -9 3 2 5709.73 5592.59 169.55 o -7 3 2 1560.95 1272.66 88.99 o -5 3 2 9921.24 9400.39 177.70 o -3 3 2 774.98 571.77 68.34 o -1 3 2 11.39 -53.80 53.80 o 1 3 2 9656.93 9911.37 167.23 o 3 3 2 1602.30 1748.45 88.70 o 5 3 2 17080.81 17166.04 266.69 o 7 3 2 36.77 119.24 50.60 o 9 3 2 3775.56 3804.59 164.61 o 11 3 2 731.44 647.09 97.43 o 13 3 2 138.55 184.67 80.85 o 15 3 2 310.29 123.31 104.12 o -18 4 2 7.20 -76.49 86.67 o -16 4 2 369.75 434.49 95.97 o -14 4 2 244.42 272.50 77.36 o -12 4 2 14.34 59.33 70.67 o -10 4 2 1120.81 1117.65 101.50 o -8 4 2 2053.60 1759.79 104.70 o -6 4 2 17650.83 18565.20 275.99 o -4 4 2 14.04 107.31 53.22 o -2 4 2 6689.57 6768.99 159.66 o 0 4 2 1352.93 1516.27 59.50 o 2 4 2 12961.62 14927.55 233.53 o 4 4 2 11516.78 11875.03 229.17 o 6 4 2 772.55 735.79 77.36 o 8 4 2 1573.29 1256.95 112.84 o 10 4 2 402.64 390.58 82.89 o 12 4 2 997.21 663.08 116.91 o 14 4 2 123.16 199.22 87.83 o -17 5 2 295.46 287.63 94.23 o -15 5 2 406.26 457.18 95.39 o -13 5 2 2102.07 2232.68 151.23 o -11 5 2 137.84 113.13 62.24 o -9 5 2 2306.49 2367.91 133.49 o -7 5 2 340.23 312.35 70.67 o -5 5 2 1773.94 1571.05 98.88 o -3 5 2 12684.27 13706.37 246.04 o -1 5 2 3750.86 4513.34 149.48 o 1 5 2 9080.09 9438.19 200.38 o 3 5 2 36.22 87.25 49.44 o 5 5 2 5125.58 5052.24 166.64 o 7 5 2 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324.27 91.61 o 13 7 2 334.78 249.53 107.02 o -14 8 2 208.66 338.23 94.81 o -12 8 2 1.97 -91.03 91.03 o -10 8 2 1914.38 1769.39 135.53 o -8 8 2 27.71 34.90 74.45 o -6 8 2 636.80 666.28 98.59 o -4 8 2 200.21 106.15 71.54 o -2 8 2 1802.94 1925.85 134.07 o 0 8 2 702.83 860.51 73.02 o 2 8 2 44.72 12.51 77.65 o 4 8 2 915.43 801.23 110.80 o 6 8 2 1069.73 1125.50 123.02 o 8 8 2 369.14 160.54 90.74 o 10 8 2 120.89 36.06 89.87 o 12 8 2 153.89 -40.42 114.00 o -13 9 2 114.69 48.57 82.01 o -11 9 2 132.05 132.91 88.12 o -9 9 2 1077.90 970.20 125.93 o -7 9 2 620.43 479.86 103.24 o -5 9 2 101.82 123.31 83.18 o -3 9 2 121.53 262.03 79.69 o -1 9 2 38.44 -63.98 78.52 o 1 9 2 74.18 85.21 71.54 o 3 9 2 5.40 -51.77 74.16 o 5 9 2 1914.51 1748.45 142.80 o 7 9 2 8.11 8.43 83.76 o 9 9 2 153.52 242.84 102.95 o -10 10 2 898.33 734.05 119.82 o -8 10 2 15.46 26.47 87.54 o -6 10 2 623.86 611.32 109.06 o -4 10 2 483.20 535.99 91.03 o -2 10 2 754.16 763.71 112.84 o 0 10 2 615.62 767.22 81.44 o 2 10 2 76.31 24.43 73.58 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