#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/86/2218691.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_2218691_Fobs loop_ _publ_author_name 'Liu, Lijun' _publ_section_title ; catena-Poly[[tripyridinenickel(II)]-\m-5-bromoisophthalato] ; _journal_coeditor_code FJ2127 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m974 _journal_volume 64 _journal_year 2008 _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 111.504 _cell_angle_gamma 90.000 _cell_length_a 19.6621 _cell_length_b 16.0190 _cell_length_c 14.8755 _exptl_crystal_F_000 2176.00 _reflns_d_resolution_high 0.7499 _[local]_cod_data_source_file fj2127Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' LLJ0607 in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 1104.10 _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 21832.25 22450.86 761.85 o 4 0 0 185985.23 200804.44 2896.49 o 6 0 0 31919.60 33361.99 500.22 o 8 0 0 5604.18 6935.32 142.76 o 10 0 0 15353.09 17945.30 372.22 o 12 0 0 24149.59 26183.27 472.57 o 14 0 0 34893.77 33940.48 605.84 o 16 0 0 5191.41 5459.79 144.11 o 18 0 0 14815.54 14785.92 538.89 o 20 0 0 538.61 569.68 92.51 o 22 0 0 1744.47 1924.62 141.26 o 24 0 0 171.14 84.43 93.06 o 3 1 0 2264.74 2116.91 34.94 o 5 1 0 117136.63 127004.39 1384.84 o 7 1 0 1008.24 1222.03 29.55 o 9 1 0 43592.26 43947.20 532.69 o 11 1 0 1669.21 1376.25 41.51 o 13 1 0 9949.89 10149.17 149.93 o 15 1 0 2326.11 2397.86 63.12 o 17 1 0 198.97 238.82 43.06 o 19 1 0 4602.43 4768.30 151.31 o 21 1 0 6018.51 5984.39 159.39 o 23 1 0 2142.05 2109.54 119.71 o 0 2 0 7910.78 8759.90 183.55 o 2 2 0 145660.84 159969.34 2877.05 o 4 2 0 12461.70 14115.25 176.42 o 6 2 0 93041.29 102841.23 1125.54 o 8 2 0 58063.02 65220.32 724.32 o 10 2 0 55863.38 60558.73 727.35 o 12 2 0 5759.98 5431.06 130.23 o 14 2 0 9780.54 9516.62 176.41 o 16 2 0 2098.70 1971.02 87.50 o 18 2 0 932.72 986.35 61.39 o 20 2 0 8084.03 7836.28 215.73 o 22 2 0 10.48 -52.38 54.65 o 24 2 0 3706.72 3881.14 167.57 o 1 3 0 93823.34 102299.75 1580.45 o 3 3 0 164097.91 179143.30 2278.14 o 5 3 0 1052.06 979.63 25.45 o 7 3 0 3406.48 3524.83 80.84 o 9 3 0 79.02 77.01 17.21 o 11 3 0 17555.49 16618.59 221.17 o 13 3 0 168.23 211.48 40.38 o 15 3 0 24139.49 23444.24 319.24 o 17 3 0 4397.87 4218.67 103.94 o 19 3 0 12494.66 11784.53 236.76 o 21 3 0 313.13 237.44 74.93 o 23 3 0 33.40 35.49 139.35 o 0 4 0 3780.96 4629.43 92.99 o 2 4 0 85997.34 97796.70 1250.32 o 4 4 0 110421.14 125179.89 1600.51 o 6 4 0 15338.12 14789.15 226.19 o 8 4 0 28403.60 30204.40 346.21 o 10 4 0 16060.10 16062.37 198.61 o 12 4 0 6390.88 5981.38 139.51 o 14 4 0 750.81 808.43 47.59 o 16 4 0 58.89 74.95 37.86 o 18 4 0 63.98 78.92 42.60 o 20 4 0 3327.50 3616.10 225.50 o 22 4 0 42.19 97.85 73.80 o 1 5 0 2556.74 2985.99 49.19 o 3 5 0 5654.83 5769.32 92.31 o 5 5 0 12410.94 11984.39 174.29 o 7 5 0 6950.79 7213.31 104.58 o 9 5 0 39050.70 40543.11 460.39 o 11 5 0 730.00 807.27 33.10 o 13 5 0 1257.22 1200.61 46.44 o 15 5 0 1881.17 1710.28 67.91 o 17 5 0 668.22 766.96 65.66 o 19 5 0 3658.39 3441.18 156.98 o 21 5 0 2135.60 2097.15 146.99 o 23 5 0 1291.59 1464.88 143.81 o 0 6 0 31343.71 31031.67 532.82 o 2 6 0 33901.42 36902.44 487.56 o 4 6 0 44227.09 46314.65 609.39 o 6 6 0 62639.29 69502.61 1237.23 o 8 6 0 1997.63 1878.73 44.04 o 10 6 0 326.29 442.40 29.24 o 12 6 0 7882.51 7701.73 121.98 o 14 6 0 15763.77 16171.96 502.95 o 16 6 0 1564.28 1526.71 92.97 o 18 6 0 14976.21 14697.82 278.56 o 20 6 0 62.31 80.23 70.69 o 22 6 0 631.18 614.60 94.50 o 1 7 0 363.32 388.68 21.66 o 3 7 0 10104.69 10632.92 187.67 o 5 7 0 16356.61 17358.30 247.60 o 7 7 0 473.90 713.48 46.65 o 9 7 0 15633.38 15916.44 247.59 o 11 7 0 1262.14 1301.84 60.39 o 13 7 0 713.30 791.63 49.15 o 15 7 0 1649.98 1669.46 83.62 o 17 7 0 9.08 -21.73 51.86 o 19 7 0 580.03 538.15 71.94 o 21 7 0 885.05 990.80 102.88 o 23 7 0 89.55 136.13 103.05 o 0 8 0 11244.27 11585.35 396.48 o 2 8 0 730.90 715.18 27.35 o 4 8 0 5990.70 6721.91 113.86 o 6 8 0 25291.05 25711.29 357.73 o 8 8 0 5412.21 5548.11 125.68 o 10 8 0 1134.41 1180.08 54.58 o 12 8 0 1934.57 1784.38 110.51 o 14 8 0 2581.63 2290.63 89.72 o 16 8 0 1.69 2.25 51.14 o 18 8 0 149.91 141.05 85.28 o 20 8 0 227.41 174.14 63.98 o 22 8 0 8.07 56.80 93.40 o 1 9 0 7438.32 7157.99 106.51 o 3 9 0 16881.92 15814.17 230.62 o 5 9 0 13186.61 13199.36 200.28 o 7 9 0 2013.40 1860.04 57.69 o 9 9 0 17986.26 17847.91 266.36 o 11 9 0 19220.54 18669.77 442.42 o 13 9 0 6099.10 5762.73 159.62 o 15 9 0 9890.29 9544.93 240.03 o 17 9 0 2556.17 2503.63 105.37 o 19 9 0 566.09 760.30 99.97 o 21 9 0 295.43 344.87 87.86 o 0 10 0 88.06 79.08 31.87 o 2 10 0 299.31 372.51 24.53 o 4 10 0 6034.00 5762.83 109.10 o 6 10 0 14.09 -3.79 26.22 o 8 10 0 756.79 713.52 51.28 o 10 10 0 1655.64 1426.64 62.17 o 12 10 0 2095.61 2179.52 87.21 o 14 10 0 7.19 54.44 50.74 o 16 10 0 2211.66 2292.03 103.05 o 18 10 0 1036.14 1037.53 85.81 o 20 10 0 61.97 90.18 97.67 o 1 11 0 2369.20 2291.81 54.50 o 3 11 0 5669.17 5208.48 107.13 o 5 11 0 288.50 311.97 36.57 o 7 11 0 15.73 44.85 30.58 o 9 11 0 6870.13 6711.86 139.40 o 11 11 0 4790.68 4649.60 109.30 o 13 11 0 341.73 333.66 56.55 o 15 11 0 1631.60 1648.51 93.06 o 17 11 0 98.67 134.36 64.57 o 19 11 0 258.14 271.22 97.82 o 0 12 0 10920.29 9907.44 205.54 o 2 12 0 122.70 172.54 32.62 o 4 12 0 446.54 528.91 70.68 o 6 12 0 17021.31 16224.83 504.37 o 8 12 0 5104.56 4931.55 108.96 o 10 12 0 5730.62 5906.54 125.30 o 12 12 0 11548.04 10903.00 250.00 o 14 12 0 22.95 -26.66 54.37 o 16 12 0 150.57 167.49 62.39 o 18 12 0 643.89 633.85 97.46 o 20 12 0 933.44 953.99 109.78 o 1 13 0 11245.95 10789.42 175.48 o 3 13 0 15667.74 14967.76 306.68 o 5 13 0 2182.93 2026.71 68.36 o 7 13 0 3464.69 3305.01 88.05 o 9 13 0 58.75 20.49 39.14 o 11 13 0 832.69 919.69 73.93 o 13 13 0 35.57 -18.32 53.98 o 15 13 0 3757.77 3565.47 151.57 o 17 13 0 59.22 128.57 82.71 o 19 13 0 340.35 276.02 94.38 o 0 14 0 14866.96 13859.79 346.64 o 2 14 0 6108.07 5753.18 156.64 o 4 14 0 13669.09 12673.60 406.58 o 6 14 0 11.11 70.85 37.25 o 8 14 0 1229.30 1221.55 63.89 o 10 14 0 233.89 207.08 64.01 o 12 14 0 1812.99 1701.50 93.49 o 14 14 0 2004.84 1873.32 125.13 o 16 14 0 903.60 751.52 106.35 o 18 14 0 553.41 580.31 103.43 o 1 15 0 37.80 43.22 42.43 o 3 15 0 9822.59 9790.57 248.74 o 5 15 0 16327.14 15680.71 250.58 o 7 15 0 4957.29 4791.26 113.24 o 9 15 0 21549.54 20334.44 376.96 o 11 15 0 61.14 -22.65 92.16 o 13 15 0 812.58 824.71 90.61 o 15 15 0 13.08 -62.07 81.78 o 17 15 0 526.46 820.41 108.82 o 0 16 0 1415.48 1679.64 110.62 o 2 16 0 293.27 239.49 49.52 o 4 16 0 4533.92 4136.82 121.13 o 6 16 0 920.88 877.01 67.17 o 8 16 0 502.66 401.45 89.26 o 10 16 0 168.69 200.92 62.59 o 12 16 0 268.42 386.90 70.01 o 14 16 0 1535.79 1383.13 114.51 o 16 16 0 746.51 851.00 108.00 o 1 17 0 3733.05 3475.44 109.09 o 3 17 0 7602.39 7192.20 165.49 o 5 17 0 60.66 63.26 49.66 o 7 17 0 383.71 375.25 59.73 o 9 17 0 21.13 82.61 55.17 o 11 17 0 1970.69 1984.70 124.37 o 13 17 0 12.52 -0.14 72.59 o 0 18 0 13.69 5.34 71.94 o 2 18 0 1982.19 1967.55 89.89 o 4 18 0 61.98 20.51 51.17 o 6 18 0 6907.65 6590.61 197.09 o 8 18 0 1279.37 1350.69 100.85 o 10 18 0 1210.11 1082.05 105.26 o 12 18 0 1096.09 1304.02 111.39 o 1 19 0 1424.01 1200.52 83.14 o 3 19 0 1244.97 1437.90 107.80 o 5 19 0 968.03 914.04 77.79 o 7 19 0 23.32 -75.72 78.38 o 9 19 0 8.95 -63.92 69.05 o 11 19 0 482.53 635.11 114.61 o 0 20 0 3168.75 3082.87 169.92 o 2 20 0 4.21 -17.09 58.70 o 4 20 0 972.93 1010.28 95.77 o 6 20 0 767.99 650.81 89.14 o 8 20 0 2.18 -66.36 66.36 o 1 21 0 520.57 563.76 77.31 o 3 21 0 1248.67 1251.34 92.63 o -23 1 1 555.42 619.12 92.57 o -21 1 1 7162.39 6758.12 172.58 o -19 1 1 307.40 324.63 54.28 o -17 1 1 2380.52 2399.37 80.45 o -15 1 1 8329.17 8151.35 130.43 o -13 1 1 191.83 318.31 28.51 o -11 1 1 10176.08 10709.57 149.81 o -9 1 1 4281.86 3568.97 68.71 o -7 1 1 975.07 1323.13 30.48 o -5 1 1 11829.36 11544.05 144.98 o -3 1 1 54779.08 59771.93 769.63 o -1 1 1 5914.86 6243.19 197.17 o 1 1 1 59445.68 65654.17 934.70 o 3 1 1 8095.95 7926.00 94.35 o 5 1 1 2163.73 2318.23 43.30 o 7 1 1 8688.67 8395.86 103.66 o 9 1 1 18989.74 18310.28 209.34 o 11 1 1 6198.39 6449.06 97.51 o 13 1 1 4005.36 3976.50 79.01 o 15 1 1 926.72 880.36 54.50 o 17 1 1 24.49 42.47 38.29 o 19 1 1 28.94 26.41 52.93 o 21 1 1 885.59 865.05 119.07 o 23 1 1 312.85 313.89 87.55 o -24 2 1 1410.01 1512.73 117.29 o -22 2 1 2.85 -53.07 53.07 o -20 2 1 395.92 498.51 64.80 o -18 2 1 7721.74 6970.37 246.77 o -16 2 1 8085.85 7961.74 308.42 o -14 2 1 6969.66 6651.25 111.61 o -12 2 1 23232.75 22526.88 289.61 o -10 2 1 5446.52 6239.74 95.51 o -8 2 1 17152.46 16857.67 248.85 o -6 2 1 1104.23 853.20 22.91 o -4 2 1 341.22 467.57 22.20 o -2 2 1 18095.88 19545.86 288.26 o 0 2 1 74239.66 82947.84 972.73 o 2 2 1 35747.50 39257.57 569.88 o 4 2 1 46788.25 49650.84 548.79 o 6 2 1 49261.16 50983.65 569.66 o 8 2 1 7869.30 9555.58 125.03 o 10 2 1 26243.55 27110.12 319.11 o 12 2 1 8318.86 8598.51 123.31 o 14 2 1 8923.03 8541.71 135.83 o 16 2 1 793.79 866.39 59.87 o 18 2 1 4277.82 4397.80 110.86 o 20 2 1 47.55 39.71 53.73 o 22 2 1 2089.24 2482.11 261.87 o -23 3 1 194.83 240.22 157.06 o -21 3 1 941.90 994.87 77.45 o -19 3 1 80.82 67.98 64.41 o -17 3 1 1393.19 1289.76 63.56 o -15 3 1 35.95 18.65 38.21 o -13 3 1 1735.58 1904.97 56.73 o -11 3 1 21678.75 22479.52 287.40 o -9 3 1 1505.28 1797.30 40.95 o -7 3 1 27378.17 30237.80 388.70 o -5 3 1 5171.42 5390.09 77.30 o -3 3 1 2957.69 3434.96 51.33 o -1 3 1 23654.81 26796.02 317.97 o 1 3 1 1091.21 1214.50 26.06 o 3 3 1 14056.87 14358.38 219.58 o 5 3 1 1752.33 1811.38 38.08 o 7 3 1 133.64 95.18 17.35 o 9 3 1 4463.38 4147.75 68.21 o 11 3 1 14080.20 14964.55 190.39 o 13 3 1 7965.54 7679.57 134.62 o 15 3 1 263.09 192.88 32.92 o 17 3 1 9334.12 8828.07 166.54 o 19 3 1 141.96 77.02 47.80 o 21 3 1 1396.56 1469.41 246.78 o 23 3 1 206.40 363.21 103.68 o -24 4 1 1486.84 1657.74 122.24 o -22 4 1 3289.59 3350.77 178.18 o -20 4 1 4454.73 4367.03 155.90 o -18 4 1 11093.69 10899.36 193.55 o -16 4 1 83.81 106.95 36.19 o -14 4 1 214.64 266.04 36.54 o -12 4 1 5960.31 5821.22 96.40 o -10 4 1 8850.20 8626.49 124.76 o -8 4 1 1618.72 1565.10 37.36 o -6 4 1 126142.94 130353.45 2108.78 o -4 4 1 13745.18 15330.42 210.77 o -2 4 1 22057.98 22311.99 295.51 o 0 4 1 4178.54 3648.33 52.55 o 2 4 1 1990.39 2615.10 47.65 o 4 4 1 2634.97 2615.30 54.79 o 6 4 1 23699.35 25365.68 314.63 o 8 4 1 4568.97 4511.42 76.78 o 10 4 1 30310.74 31068.49 362.01 o 12 4 1 32617.50 32239.36 379.31 o 14 4 1 11323.41 10830.17 175.57 o 16 4 1 8851.20 8591.25 166.14 o 18 4 1 78.73 126.72 53.20 o 20 4 1 45.80 -1.48 64.68 o 22 4 1 106.59 148.65 93.74 o -23 5 1 3262.64 3201.42 197.55 o -21 5 1 13.20 2.18 68.23 o -19 5 1 2296.63 2039.10 96.24 o -17 5 1 380.92 351.88 49.85 o -15 5 1 5616.00 5432.69 196.59 o -13 5 1 5426.06 5458.42 94.50 o -11 5 1 11220.46 10620.38 151.40 o -9 5 1 6049.95 5789.44 113.07 o -7 5 1 1720.35 1702.73 58.75 o -5 5 1 3077.97 3156.95 73.42 o -3 5 1 6292.08 6264.48 86.23 o -1 5 1 50228.61 54176.96 834.71 o 1 5 1 904.08 1279.81 31.47 o 3 5 1 76739.48 82692.35 1064.04 o 5 5 1 179.05 226.17 16.84 o 7 5 1 59805.70 61809.86 739.79 o 9 5 1 1004.13 892.34 35.67 o 11 5 1 518.32 537.07 30.67 o 13 5 1 4358.47 4332.76 82.86 o 15 5 1 10600.88 10429.17 181.53 o 17 5 1 11179.67 10612.28 215.72 o 19 5 1 6642.86 6178.80 182.58 o 21 5 1 4976.66 4825.82 216.30 o 23 5 1 924.90 872.74 127.47 o -22 6 1 479.44 573.57 85.86 o -20 6 1 3177.76 3159.70 134.44 o -18 6 1 72.96 141.34 53.62 o -16 6 1 9989.35 9819.23 200.15 o -14 6 1 2273.93 2177.51 68.29 o -12 6 1 13047.17 13066.08 183.06 o -10 6 1 4961.52 5120.37 85.71 o -8 6 1 2054.17 1956.94 54.91 o -6 6 1 35549.95 37369.84 615.24 o -4 6 1 2848.17 3086.88 51.51 o -2 6 1 86832.22 97280.67 1140.90 o 0 6 1 738.33 830.94 30.25 o 2 6 1 4033.55 4007.41 71.30 o 4 6 1 24945.38 27171.42 367.96 o 6 6 1 128.52 63.98 27.72 o 8 6 1 25115.12 25227.79 319.40 o 10 6 1 92.36 159.77 24.63 o 12 6 1 17453.65 17244.12 217.82 o 14 6 1 142.34 147.00 37.82 o 16 6 1 49.87 45.72 48.77 o 18 6 1 3588.63 3507.59 150.50 o 20 6 1 23.29 4.08 58.13 o 22 6 1 1378.24 1274.83 139.91 o -23 7 1 0.31 -74.73 74.73 o -21 7 1 5463.01 5478.44 192.59 o -19 7 1 399.17 376.05 66.42 o -17 7 1 13332.51 13998.79 266.89 o -15 7 1 32.17 -17.46 42.86 o -13 7 1 1430.87 1398.02 75.55 o -11 7 1 2373.92 2450.68 57.03 o -9 7 1 17084.52 16683.71 220.83 o -7 7 1 44422.57 44855.05 595.29 o -5 7 1 40306.84 42200.47 589.59 o -3 7 1 73054.87 73934.51 874.11 o -1 7 1 5273.77 5604.46 82.71 o 1 7 1 5611.24 4572.71 70.58 o 3 7 1 2342.38 2635.57 57.95 o 5 7 1 17886.64 19338.69 274.57 o 7 7 1 1784.70 1771.95 76.25 o 9 7 1 38892.10 39584.89 488.76 o 11 7 1 2731.41 2535.99 70.72 o 13 7 1 25226.59 24128.00 441.16 o 15 7 1 7373.48 7351.31 166.54 o 17 7 1 1961.38 1909.10 93.22 o 19 7 1 5.17 -35.26 56.31 o 21 7 1 6.40 -58.67 79.44 o -22 8 1 1274.82 1125.05 111.21 o -20 8 1 31.71 31.35 60.35 o -18 8 1 188.49 146.62 68.67 o -16 8 1 11265.50 10586.66 268.39 o -14 8 1 2119.46 2243.24 87.72 o -12 8 1 30718.35 31089.17 541.24 o -10 8 1 11000.11 10526.59 188.04 o -8 8 1 39446.00 41292.50 557.50 o -6 8 1 1342.73 1054.06 41.04 o -4 8 1 4533.04 4418.06 77.47 o -2 8 1 13256.44 15225.87 197.47 o 0 8 1 36776.79 37696.16 457.23 o 2 8 1 8768.38 7737.96 124.99 o 4 8 1 25267.34 24764.09 344.07 o 6 8 1 15929.50 15737.74 233.25 o 8 8 1 1267.00 1235.62 50.02 o 10 8 1 285.54 290.60 37.56 o 12 8 1 618.62 723.84 49.20 o 14 8 1 5766.80 5625.87 145.23 o 16 8 1 137.22 105.13 54.62 o 18 8 1 15575.83 15159.06 340.33 o 20 8 1 409.41 450.08 87.93 o 22 8 1 4097.88 3786.39 441.36 o -21 9 1 1590.30 1286.02 96.64 o -19 9 1 6.26 -10.21 60.97 o -17 9 1 1585.81 1564.97 89.83 o -15 9 1 6356.34 6234.09 225.54 o -13 9 1 1774.91 1779.25 81.30 o -11 9 1 8600.75 8574.79 151.37 o -9 9 1 1550.49 1530.71 54.55 o -7 9 1 7455.56 7732.63 132.94 o -5 9 1 12102.98 12819.22 194.09 o -3 9 1 12267.71 12801.94 191.16 o -1 9 1 13163.52 13477.55 180.01 o 1 9 1 453.10 430.24 30.87 o 3 9 1 38400.38 40896.00 549.78 o 5 9 1 101.41 84.81 27.08 o 7 9 1 13240.03 12851.75 200.30 o 9 9 1 15504.69 15258.17 234.92 o 11 9 1 756.89 751.11 49.76 o 13 9 1 12245.83 11926.63 280.12 o 15 9 1 301.84 234.35 57.12 o 17 9 1 4875.66 4950.53 234.36 o 19 9 1 1034.40 832.53 96.65 o 21 9 1 2472.17 2683.97 179.44 o -22 10 1 1237.88 1205.32 141.39 o -20 10 1 2005.53 1870.01 135.31 o -18 10 1 2877.27 3219.54 159.68 o -16 10 1 1985.41 1780.06 92.32 o -14 10 1 894.71 969.20 72.33 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