#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/71/2207162.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_2207162_Fobs loop_ _publ_author_name 'Fu, Yun-Long' 'Ren, Jia-Lin' 'Xu, Zhi-Wei' 'Ng, Seik Weng' _publ_section_title ; Bis(4,4'-bipyridinium) tetrakis(oxalato-\k^2^O,O')zirconate(IV) ; _journal_coeditor_code BT6767 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2397 _journal_page_last m2399 _journal_volume 61 _journal_year 2005 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 121.231 _cell_angle_gamma 90.000 _cell_length_a 19.4469 _cell_length_b 10.9858 _cell_length_c 15.0843 _exptl_crystal_F_000 1536.00 _reflns_d_resolution_high 0.7697 _[local]_cod_data_source_file bt6767Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 717.52 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 2 0 0 29160.55 33085.21 673.64 o 4 0 0 13669.94 13577.36 221.16 o 6 0 0 714.09 688.52 86.83 o 8 0 0 8419.16 9058.98 197.23 o 10 0 0 22166.28 24703.02 429.76 o 12 0 0 504.32 375.58 155.04 o 14 0 0 9296.47 8475.47 406.23 o 16 0 0 2927.48 2431.95 277.03 o 18 0 0 2364.53 2168.14 296.26 o 20 0 0 16.53 64.90 254.79 o 1 1 0 1160.80 1309.23 39.61 o 3 1 0 53015.49 53715.39 520.79 o 5 1 0 215.12 462.60 32.95 o 7 1 0 257.81 307.81 33.86 o 9 1 0 3427.28 3416.85 87.74 o 11 1 0 651.58 685.07 62.02 o 13 1 0 63.63 61.18 98.54 o 15 1 0 82.33 282.12 121.35 o 17 1 0 65.54 11.02 118.47 o 19 1 0 249.33 291.47 163.00 o 21 1 0 395.21 262.88 219.99 o 0 2 0 1718.52 1409.17 76.32 o 2 2 0 4050.96 3718.88 60.72 o 4 2 0 3238.53 3296.35 76.67 o 6 2 0 46274.05 47300.48 489.31 o 8 2 0 31398.35 30494.45 347.67 o 10 2 0 4831.08 4563.73 108.99 o 12 2 0 822.56 835.12 84.78 o 14 2 0 427.36 643.78 183.88 o 16 2 0 3632.64 3776.53 477.14 o 18 2 0 3650.21 3348.87 429.96 o 20 2 0 575.62 498.54 209.02 o 1 3 0 504.85 542.40 53.48 o 3 3 0 2171.78 1893.38 58.77 o 5 3 0 5334.46 5517.37 136.43 o 7 3 0 785.79 673.42 75.03 o 9 3 0 204.71 160.95 40.26 o 11 3 0 4701.13 4312.22 116.51 o 13 3 0 38.38 78.52 126.80 o 15 3 0 1686.82 1515.73 168.90 o 17 3 0 1661.80 1580.16 283.64 o 19 3 0 1669.04 1428.87 219.78 o 0 4 0 5199.72 5007.52 197.70 o 2 4 0 2906.34 2670.38 73.71 o 4 4 0 18447.75 21520.19 263.80 o 6 4 0 1830.50 1944.58 66.49 o 8 4 0 1663.50 1541.90 89.34 o 10 4 0 4551.45 4513.44 121.33 o 12 4 0 6405.23 6138.80 220.61 o 14 4 0 2748.42 2779.04 296.26 o 16 4 0 2173.46 2412.90 205.39 o 18 4 0 222.11 157.41 155.08 o 20 4 0 3.31 40.23 210.86 o 1 5 0 17369.75 17278.83 328.02 o 3 5 0 18082.18 18606.80 295.39 o 5 5 0 13908.52 15115.39 219.82 o 7 5 0 3226.13 3005.00 91.86 o 9 5 0 7481.88 7300.57 140.07 o 11 5 0 3625.20 3270.40 438.20 o 13 5 0 5018.68 4725.31 149.54 o 15 5 0 4069.70 4049.53 240.28 o 17 5 0 1.96 -73.44 123.02 o 19 5 0 1133.38 1192.94 235.72 o 0 6 0 12.77 55.89 76.92 o 2 6 0 3077.70 3244.40 140.46 o 4 6 0 4098.92 3943.77 138.13 o 6 6 0 44.37 88.16 42.36 o 8 6 0 101.07 115.49 46.04 o 10 6 0 458.41 551.94 65.27 o 12 6 0 49.00 67.03 44.33 o 14 6 0 109.83 358.00 128.25 o 16 6 0 234.54 393.31 150.16 o 18 6 0 0.41 60.92 180.38 o 1 7 0 559.36 540.95 88.47 o 3 7 0 7517.96 7243.97 231.06 o 5 7 0 9880.60 9802.21 223.17 o 7 7 0 10826.89 10053.81 205.15 o 9 7 0 5596.75 5538.23 142.07 o 11 7 0 4806.42 4794.29 156.82 o 13 7 0 4695.33 4841.65 439.58 o 15 7 0 1891.16 2011.06 207.58 o 17 7 0 1377.70 1429.20 239.86 o 0 8 0 142.43 530.62 138.21 o 2 8 0 19.43 -88.35 74.20 o 4 8 0 2579.51 2154.81 153.00 o 6 8 0 7.77 64.42 108.24 o 8 8 0 79.56 128.76 68.01 o 10 8 0 1294.91 1476.39 109.38 o 12 8 0 1577.14 1891.68 149.86 o 14 8 0 1622.06 1875.32 255.69 o 16 8 0 466.39 568.18 195.84 o 1 9 0 1090.13 1312.32 140.22 o 3 9 0 3026.73 3234.93 186.60 o 5 9 0 1602.43 1905.79 234.06 o 7 9 0 43.16 6.60 74.31 o 9 9 0 1014.76 1121.81 104.10 o 11 9 0 2802.90 3124.79 179.23 o 13 9 0 1906.20 2012.28 202.21 o 15 9 0 645.66 871.26 204.10 o 0 10 0 104.73 52.28 125.59 o 2 10 0 240.86 413.94 111.10 o 4 10 0 3790.11 3992.77 210.66 o 6 10 0 6258.46 6113.17 258.28 o 8 10 0 4048.01 4616.30 169.00 o 10 10 0 2730.95 2788.34 175.03 o 12 10 0 807.60 998.87 142.18 o 14 10 0 1087.98 1130.93 218.17 o 1 11 0 49.93 52.33 103.25 o 3 11 0 1453.70 1432.64 214.53 o 5 11 0 824.19 731.58 136.98 o 7 11 0 1.04 2.35 102.01 o 9 11 0 274.30 367.71 111.09 o 11 11 0 246.96 216.50 129.50 o 13 11 0 16.64 -81.26 191.85 o 0 12 0 8449.32 8356.48 475.33 o 2 12 0 4954.51 4807.74 263.02 o 4 12 0 2005.23 1781.69 189.13 o 6 12 0 2071.37 2007.34 201.33 o 8 12 0 471.86 497.98 166.10 o 10 12 0 670.74 553.54 196.80 o 1 13 0 312.88 255.02 139.97 o 3 13 0 121.07 68.28 140.22 o 5 13 0 201.91 201.75 158.11 o 7 13 0 14.93 -222.43 148.29 o 0 14 0 195.12 -15.62 186.89 o 2 14 0 1834.25 1605.07 298.66 o 4 14 0 901.09 704.29 268.01 o -21 1 1 1700.60 1501.82 246.64 o -19 1 1 1703.21 1498.74 345.53 o -17 1 1 5779.34 5464.22 261.40 o -15 1 1 9381.24 8733.54 304.01 o -13 1 1 6174.27 5792.94 466.32 o -11 1 1 3031.39 2510.08 80.97 o -9 1 1 8713.32 8282.56 129.49 o -7 1 1 8253.67 7675.87 112.07 o -5 1 1 1848.60 1609.29 63.66 o -3 1 1 71558.51 67771.65 762.07 o -1 1 1 26716.93 29966.24 290.56 o 1 1 1 36037.96 40417.38 452.19 o 3 1 1 2842.77 3019.28 63.63 o 5 1 1 22372.64 24574.76 275.79 o 7 1 1 44314.25 45539.04 482.42 o 9 1 1 5205.43 4882.29 118.15 o 11 1 1 1247.53 1291.30 99.31 o 13 1 1 1886.50 1855.81 166.99 o 15 1 1 5290.09 5516.78 250.95 o 17 1 1 443.58 374.04 189.29 o 19 1 1 713.87 454.91 186.65 o -20 2 1 154.08 -97.07 237.07 o -18 2 1 2423.84 2143.64 203.49 o -16 2 1 325.37 380.98 128.09 o -14 2 1 4022.49 4027.81 252.99 o -12 2 1 1232.68 1106.11 85.12 o -10 2 1 559.12 983.54 66.87 o -8 2 1 3582.16 3498.61 80.89 o -6 2 1 23694.27 24681.94 274.18 o -4 2 1 1043.75 881.29 57.86 o -2 2 1 2115.66 1982.86 54.17 o 0 2 1 1086.89 991.33 55.59 o 2 2 1 35999.61 38128.48 391.54 o 4 2 1 4821.85 4418.63 87.52 o 6 2 1 1486.97 1404.87 57.73 o 8 2 1 1190.72 1127.71 61.60 o 10 2 1 1919.71 1766.64 81.02 o 12 2 1 2941.51 2900.75 132.57 o 14 2 1 12.13 -153.60 102.40 o 16 2 1 1827.13 1877.48 286.64 o 18 2 1 652.02 576.12 249.99 o 20 2 1 478.60 372.54 213.91 o -21 3 1 147.20 120.06 213.49 o -19 3 1 484.01 571.48 166.56 o -17 3 1 54.26 -7.08 108.57 o -15 3 1 152.74 248.41 120.42 o -13 3 1 942.73 863.13 131.56 o -11 3 1 3597.06 3591.15 100.96 o -9 3 1 14408.38 13533.38 189.21 o -7 3 1 5893.21 5740.85 85.22 o -5 3 1 2752.49 2972.62 67.23 o -3 3 1 13566.75 13588.32 169.45 o -1 3 1 468.58 469.91 38.98 o 1 3 1 3602.83 3909.10 118.67 o 3 3 1 1279.60 1243.35 61.80 o 5 3 1 130.92 229.76 45.28 o 7 3 1 10056.41 9474.00 267.67 o 9 3 1 2068.27 2185.07 85.73 o 11 3 1 571.03 569.66 66.95 o 13 3 1 1348.77 1621.01 161.21 o 15 3 1 1329.25 1408.25 165.07 o 17 3 1 2271.55 2283.00 257.80 o 19 3 1 594.59 546.42 356.65 o -20 4 1 1784.92 1328.29 235.38 o -18 4 1 566.73 745.25 165.18 o -16 4 1 34.69 -24.93 109.77 o -14 4 1 7026.38 6662.81 270.45 o -12 4 1 1460.82 1575.39 88.53 o -10 4 1 14984.37 15368.44 227.05 o -8 4 1 6272.92 5912.73 116.81 o -6 4 1 7075.91 6268.11 94.14 o -4 4 1 8595.94 7951.18 127.27 o -2 4 1 39.57 18.52 31.43 o 0 4 1 12276.78 13293.57 207.88 o 2 4 1 1702.71 1671.49 61.63 o 4 4 1 50774.06 54484.40 577.71 o 6 4 1 2668.93 2440.37 83.35 o 8 4 1 2165.62 2174.25 89.37 o 10 4 1 4067.16 4365.55 124.44 o 12 4 1 77.58 124.32 77.23 o 14 4 1 4905.41 4337.61 231.32 o 16 4 1 1019.12 1429.16 189.59 o 18 4 1 1095.53 1214.18 206.94 o 20 4 1 1403.24 1665.77 414.04 o -19 5 1 168.79 5.87 254.19 o -17 5 1 25.67 -90.09 123.16 o -15 5 1 473.29 522.94 136.92 o -13 5 1 18.36 165.42 62.24 o -11 5 1 268.02 258.66 58.65 o -9 5 1 223.00 266.25 52.34 o -7 5 1 2052.33 2368.94 67.22 o -5 5 1 959.29 960.75 70.25 o -3 5 1 1907.71 2110.49 88.06 o -1 5 1 6371.35 6271.42 176.08 o 1 5 1 5019.57 5152.81 129.61 o 3 5 1 48.60 90.57 34.75 o 5 5 1 726.41 930.55 74.61 o 7 5 1 122.19 192.99 67.16 o 9 5 1 2065.30 2144.48 100.65 o 11 5 1 1219.16 1156.46 106.06 o 13 5 1 643.07 599.23 210.62 o 15 5 1 3142.97 3243.36 227.27 o 17 5 1 301.65 339.01 166.31 o 19 5 1 17.70 11.61 213.28 o -18 6 1 2167.51 1976.70 244.36 o -16 6 1 2844.09 3046.53 231.51 o -14 6 1 6163.95 5930.66 268.12 o -12 6 1 157.96 77.60 58.09 o -10 6 1 2176.88 2326.29 95.94 o -8 6 1 6595.51 6259.07 159.59 o -6 6 1 11793.70 11388.60 227.41 o -4 6 1 34231.54 36480.34 500.34 o -2 6 1 25081.44 26194.13 881.26 o 0 6 1 14814.55 15953.68 332.27 o 2 6 1 8722.65 8719.44 186.57 o 4 6 1 2346.53 2243.75 109.89 o 6 6 1 2352.79 2381.43 89.88 o 8 6 1 6762.34 6508.45 281.61 o 10 6 1 4843.46 4932.84 222.54 o 12 6 1 6515.22 5264.61 711.06 o 14 6 1 1586.01 1692.61 185.07 o 16 6 1 82.08 71.91 153.50 o 18 6 1 1176.07 972.32 458.51 o -19 7 1 702.48 713.90 370.17 o -17 7 1 349.36 488.69 187.79 o -15 7 1 257.27 260.11 260.80 o -13 7 1 7.07 94.14 71.01 o -11 7 1 1.74 -2.81 73.83 o -9 7 1 3027.45 2905.70 123.81 o -7 7 1 442.91 457.77 77.82 o -5 7 1 2165.54 1925.06 111.16 o -3 7 1 787.04 885.44 166.16 o -1 7 1 0.26 168.92 70.65 o 1 7 1 1075.58 1195.34 112.88 o 3 7 1 998.34 1007.06 105.66 o 5 7 1 1110.06 1290.67 84.97 o 7 7 1 214.11 183.13 54.76 o 9 7 1 346.52 436.29 67.22 o 11 7 1 663.22 872.59 91.92 o 13 7 1 0.36 122.42 79.46 o 15 7 1 471.65 546.73 234.06 o 17 7 1 106.11 -38.21 197.76 o -18 8 1 2.79 -188.69 316.69 o -16 8 1 94.92 93.76 158.34 o -14 8 1 870.66 767.63 165.28 o -12 8 1 5957.66 5686.63 266.44 o -10 8 1 5181.13 5539.88 172.93 o -8 8 1 11984.30 11927.15 274.17 o -6 8 1 10652.90 10398.52 247.01 o -4 8 1 6879.91 7074.01 283.64 o -2 8 1 6130.75 5693.06 215.21 o 0 8 1 393.85 587.83 101.56 o 2 8 1 6550.26 6760.17 487.65 o 4 8 1 4073.86 4118.88 230.15 o 6 8 1 1145.70 1236.00 93.42 o 8 8 1 2104.64 2083.86 104.83 o 10 8 1 1890.27 1999.85 108.78 o 12 8 1 2422.65 2452.84 140.57 o 14 8 1 745.09 846.47 226.25 o 16 8 1 757.50 769.93 219.24 o -17 9 1 209.11 342.53 323.90 o -15 9 1 15.18 -2.19 159.20 o -13 9 1 160.67 361.82 137.83 o -11 9 1 2948.05 3143.72 182.92 o -9 9 1 5317.26 5050.91 166.90 o -7 9 1 1679.31 2002.28 135.32 o -5 9 1 6002.23 6016.39 242.59 o -3 9 1 256.76 391.83 104.16 o -1 9 1 99.60 217.51 101.33 o 1 9 1 11894.34 12765.31 352.15 o 3 9 1 69.68 111.44 100.66 o 5 9 1 282.38 130.53 110.87 o 7 9 1 9.64 98.52 68.72 o 9 9 1 290.93 390.97 83.39 o 11 9 1 4298.59 3921.90 369.34 o 13 9 1 980.85 1122.37 150.16 o 15 9 1 397.84 438.88 212.27 o -14 10 1 167.35 235.30 169.79 o -12 10 1 537.84 774.71 128.15 o -10 10 1 19.42 234.83 90.84 o -8 10 1 250.47 349.61 82.00 o -6 10 1 1.56 -27.76 90.63 o -4 10 1 511.43 738.75 129.31 o -2 10 1 335.10 317.35 108.46 o 0 10 1 17.73 -38.44 115.68 o 2 10 1 3043.11 2562.31 186.47 o 4 10 1 500.05 534.48 114.51 o 6 10 1 579.11 442.10 117.39 o 8 10 1 292.67 368.24 91.69 o 10 10 1 1841.05 1883.43 155.32 o 12 10 1 973.91 1011.49 154.34 o 14 10 1 46.52 58.89 329.91 o -13 11 1 2158.95 2160.63 210.97 o -11 11 1 957.04 1062.40 195.61 o -9 11 1 2623.78 2307.52 170.78 o -7 11 1 2764.14 2410.41 200.02 o -5 11 1 1671.06 1825.73 307.37 o -3 11 1 2473.47 2495.37 195.62 o -1 11 1 459.75 659.08 136.58 o 1 11 1 2399.91 2103.75 184.59 o 3 11 1 1659.59 1822.05 268.01 o 5 11 1 2456.21 2364.88 194.91 o 7 11 1 6702.77 6644.67 340.73 o 9 11 1 971.00 1035.78 124.55 o 11 11 1 1459.84 1282.94 172.88 o 13 11 1 1002.34 1286.33 256.14 o -12 12 1 60.02 -46.27 246.38 o -10 12 1 101.46 126.65 162.60 o -8 12 1 26.96 -179.74 119.83 o -6 12 1 746.86 1058.23 170.04 o -4 12 1 0.98 -109.17 99.33 o -2 12 1 10.02 165.80 122.58 o 0 12 1 0.03 -87.73 107.73 o 2 12 1 892.31 830.19 154.46 o 4 12 1 4.16 14.88 113.82 o 6 12 1 94.12 113.85 130.75 o 8 12 1 474.69 443.32 172.27 o 10 12 1 85.82 -161.51 288.75 o -9 13 1 1102.82 1030.59 296.86 o -7 13 1 1375.80 1216.27 207.79 o -5 13 1 2676.16 2162.80 235.94 o -3 13 1 151.81 113.51 141.27 o -1 13 1 4385.43 3428.64 255.59 o 1 13 1 3121.26 2863.85 240.93 o 3 13 1 2849.98 2031.92 348.54 o 5 13 1 283.66 161.96 152.55 o 7 13 1 1128.47 1086.89 177.39 o -4 14 1 292.85 153.24 224.15 o -2 14 1 600.81 389.40 228.95 o -22 0 2 1376.07 918.82 341.33 o -20 0 2 894.86 743.95 255.99 o -18 0 2 7982.55 6874.00 406.23 o -16 0 2 24000.07 21950.04 716.91 o -14 0 2 4923.77 4936.01 310.08 o -12 0 2 255.92 45.07 113.58 o -10 0 2 21940.62 21438.18 351.25 o -8 0 2 36958.30 35583.26 822.07 o -6 0 2 35122.00 35990.68 791.42 o -4 0 2 33493.71 34784.63 729.52 o -2 0 2 21856.46 24191.26 344.33 o 0 0 2 26173.37 30012.23 508.98 o 4 0 2 5059.16 4827.94 152.64 o 6 0 2 4996.13 4887.91 143.38 o 8 0 2 3717.95 3459.16 167.06 o 10 0 2 18.40 38.18 68.22 o 12 0 2 6627.18 6053.73 335.32 o 14 0 2 4193.59 4025.61 317.89 o 16 0 2 3.58 -255.99 170.66 o 18 0 2 68.69 32.45 213.33 o 20 0 2 888.56 408.03 333.51 o -21 1 2 20.98 -16.13 172.02 o -19 1 2 1855.94 1873.07 190.84 o -17 1 2 132.96 216.63 118.53 o -15 1 2 65.76 134.96 123.49 o -13 1 2 1018.96 1067.84 202.21 o -11 1 2 1149.23 1102.36 135.06 o -9 1 2 688.71 462.08 90.56 o -7 1 2 592.65 546.34 41.89 o -5 1 2 11.44 0.58 23.91 o -3 1 2 2692.04 2668.37 87.69 o -1 1 2 4078.82 3934.04 70.49 o 1 1 2 857.47 951.93 41.95 o 3 1 2 8741.87 8937.42 146.56 o 5 1 2 2174.17 2423.08 69.54 o 7 1 2 625.39 732.06 53.06 o 9 1 2 4.09 -30.76 40.77 o 11 1 2 4.43 -75.99 50.66 o 13 1 2 26.33 -20.47 101.55 o 15 1 2 1151.91 1012.32 155.29 o 17 1 2 1242.87 1519.31 191.18 o 19 1 2 57.63 177.51 198.44 o -22 2 2 864.85 564.44 255.69 o -20 2 2 127.39 178.43 158.29 o -18 2 2 1306.69 1183.34 165.74 o -16 2 2 494.90 487.14 130.40 o -14 2 2 4486.25 4361.04 212.46 o -12 2 2 4942.59 4383.94 106.91 o -10 2 2 19469.48 19167.60 228.04 o -8 2 2 14149.52 12927.32 135.51 o -6 2 2 36.16 85.17 23.12 o -2 2 2 4264.33 4544.17 75.55 o 0 2 2 13896.87 16044.74 216.18 o 2 2 2 20579.12 20687.20 273.76 o 4 2 2 10870.99 10472.59 151.78 o 6 2 2 23021.34 22513.75 276.69 o 8 2 2 6314.40 6071.22 129.17 o 10 2 2 428.78 493.90 61.88 o 12 2 2 1146.23 1063.73 102.29 o 14 2 2 1605.84 1409.49 164.82 o 16 2 2 3880.71 3709.35 271.62 o 18 2 2 726.25 714.08 188.34 o -21 3 2 241.67 193.58 196.90 o -19 3 2 375.99 435.00 143.24 o -17 3 2 1236.84 1274.09 169.31 o -15 3 2 2098.93 1922.69 173.53 o -13 3 2 3182.41 3273.56 372.87 o -11 3 2 429.28 383.37 49.27 o -9 3 2 955.24 1132.33 44.52 o -7 3 2 2274.24 2014.33 57.95 o -5 3 2 10268.22 11157.55 136.92 o -3 3 2 13831.23 13407.75 168.93 o -1 3 2 5322.50 5667.77 137.01 o 1 3 2 4571.10 4081.68 124.97 o 3 3 2 1938.46 1960.71 65.60 o 5 3 2 1665.98 1757.91 69.29 o 7 3 2 2129.15 1832.41 76.25 o 9 3 2 10367.58 10164.33 183.04 o 11 3 2 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