#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/51/2215102.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_2215102_Fobs loop_ _publ_author_name 'Yin, Pei-Xiu' 'Li, Zhao-Ji' 'Cao, Xin-Yi' 'Qin, Ye-Yan' 'Yao, Yuan-Gen' _publ_section_title ; Poly[[aqua(\m~2~-4,4'-bipyridine)(\m~5~-4,4'-oxydibenzene-1,2-carboxylato)dizinc(II)] 4,4'-bipyridine hemisolvate] ; _journal_coeditor_code GG3085 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2258 _journal_volume 63 _journal_year 2007 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 92.063 _cell_angle_gamma 90.000 _cell_length_a 10.9516 _cell_length_b 15.1202 _cell_length_c 16.5498 _exptl_crystal_F_000 1468.00 _reflns_d_resolution_high 0.8198 _[local]_cod_data_source_file gg3085Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' a in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 311.79 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 0 923.24 751.34 33.82 o 4 0 0 3591.91 4053.78 130.64 o 6 0 0 9621.89 9617.53 281.17 o 8 0 0 1583.32 1313.68 104.78 o 10 0 0 2777.28 3047.02 132.34 o 12 0 0 745.22 815.66 178.38 o 1 1 0 7039.66 6174.70 95.27 o 2 1 0 97211.36 91944.27 1153.74 o 3 1 0 2.98 -18.41 24.46 o 4 1 0 37.91 97.56 37.47 o 5 1 0 7358.03 7648.98 253.32 o 6 1 0 310.17 468.53 81.57 o 7 1 0 808.48 657.57 48.81 o 8 1 0 5417.30 5390.38 148.48 o 9 1 0 39.31 85.95 234.75 o 10 1 0 111.14 148.28 107.43 o 11 1 0 66.48 -54.11 74.50 o 12 1 0 23.47 -99.97 99.97 o 13 1 0 502.87 547.72 139.37 o 0 2 0 48.44 136.13 37.80 o 1 2 0 383.02 497.44 12.41 o 2 2 0 74.91 134.26 34.64 o 3 2 0 681.91 815.27 21.06 o 4 2 0 1341.95 1378.93 28.37 o 5 2 0 1439.68 1863.13 46.82 o 6 2 0 1915.38 2038.42 151.20 o 7 2 0 5471.47 5370.84 135.40 o 8 2 0 336.47 415.23 63.99 o 9 2 0 265.79 199.33 68.67 o 10 2 0 70.18 -20.83 71.29 o 11 2 0 10.19 -49.27 69.54 o 12 2 0 130.14 218.99 99.79 o 13 2 0 675.11 614.29 152.01 o 1 3 0 5820.04 5615.72 88.04 o 2 3 0 10187.49 9603.99 128.35 o 3 3 0 6230.97 6227.24 164.82 o 4 3 0 2262.69 2294.49 41.86 o 5 3 0 7103.02 7241.98 104.38 o 6 3 0 7826.64 8348.20 142.29 o 7 3 0 324.18 288.96 52.51 o 8 3 0 9656.98 10361.74 256.30 o 9 3 0 1121.74 1288.45 119.70 o 10 3 0 2724.07 2594.29 174.74 o 11 3 0 1538.56 1271.52 114.08 o 12 3 0 202.76 94.30 139.59 o 13 3 0 394.27 453.59 127.07 o 0 4 0 24609.97 25080.16 456.13 o 1 4 0 3561.72 3385.34 66.04 o 2 4 0 1975.62 2128.53 39.06 o 3 4 0 765.99 818.07 26.82 o 4 4 0 3836.67 3952.49 64.25 o 5 4 0 2658.56 2887.31 53.15 o 6 4 0 1711.72 1690.21 62.92 o 7 4 0 5403.33 5918.56 147.22 o 8 4 0 23.22 4.64 57.03 o 9 4 0 7042.64 7004.48 299.41 o 10 4 0 4215.95 4277.32 149.57 o 11 4 0 645.96 453.82 97.67 o 12 4 0 731.52 733.03 112.72 o 13 4 0 156.82 236.49 127.65 o 1 5 0 55.26 83.93 17.11 o 2 5 0 8120.54 7899.45 112.18 o 3 5 0 808.74 812.35 31.68 o 4 5 0 84.38 149.35 23.60 o 5 5 0 157.92 86.12 39.79 o 6 5 0 4578.80 4594.10 78.78 o 7 5 0 4871.29 4878.75 102.45 o 8 5 0 2217.99 2279.47 120.03 o 9 5 0 1492.24 1488.67 92.76 o 10 5 0 522.56 556.13 91.00 o 11 5 0 229.99 140.01 135.94 o 12 5 0 551.62 426.83 117.26 o 0 6 0 911.04 892.93 42.81 o 1 6 0 520.95 498.44 26.13 o 2 6 0 31.64 93.64 25.36 o 3 6 0 13069.99 13000.45 181.55 o 4 6 0 24640.42 24386.93 321.95 o 5 6 0 3832.72 4005.88 72.10 o 6 6 0 138.18 121.79 28.79 o 7 6 0 647.65 772.09 51.85 o 8 6 0 338.64 353.94 62.59 o 9 6 0 0.24 -29.10 59.09 o 10 6 0 523.30 528.35 141.25 o 11 6 0 53.60 -74.51 74.51 o 12 6 0 31.01 25.54 94.67 o 1 7 0 23302.54 24350.22 320.77 o 2 7 0 1160.27 1297.02 37.96 o 3 7 0 883.91 821.37 35.46 o 4 7 0 6081.33 6118.26 97.71 o 5 7 0 6373.40 6409.52 144.82 o 6 7 0 5021.12 4923.92 129.03 o 7 7 0 6.44 -13.69 51.06 o 8 7 0 3384.57 3632.93 309.69 o 9 7 0 384.54 327.30 106.10 o 10 7 0 746.46 852.69 116.05 o 11 7 0 292.43 88.76 149.54 o 12 7 0 471.74 480.11 147.22 o 0 8 0 1963.36 2047.87 84.55 o 1 8 0 13859.97 14316.02 251.69 o 2 8 0 116.90 142.23 28.29 o 3 8 0 1308.05 1377.66 45.57 o 4 8 0 1109.83 1116.46 43.48 o 5 8 0 1321.65 1310.46 46.26 o 6 8 0 3.35 68.00 32.64 o 7 8 0 1849.20 1907.69 70.05 o 8 8 0 686.29 694.23 91.18 o 9 8 0 2360.56 2239.83 112.30 o 10 8 0 452.26 427.50 213.53 o 11 8 0 1353.40 1091.53 159.15 o 12 8 0 160.43 47.08 129.98 o 1 9 0 624.56 613.81 49.87 o 2 9 0 79.97 159.78 28.39 o 3 9 0 4292.82 4333.95 81.09 o 4 9 0 1481.41 1408.81 53.60 o 5 9 0 23.86 -13.70 27.79 o 6 9 0 4139.96 4159.83 84.87 o 7 9 0 3542.57 3441.87 96.46 o 8 9 0 415.87 411.04 73.61 o 9 9 0 2526.13 2732.63 162.47 o 10 9 0 232.45 315.65 118.70 o 11 9 0 123.12 313.67 143.90 o 0 10 0 236.86 143.97 117.71 o 1 10 0 1196.42 1347.34 53.89 o 2 10 0 7487.43 7681.53 123.05 o 3 10 0 863.94 925.52 47.89 o 4 10 0 6978.78 7138.46 120.60 o 5 10 0 432.43 385.66 57.72 o 6 10 0 352.59 384.60 46.80 o 7 10 0 38.39 73.55 55.19 o 8 10 0 678.18 767.76 255.31 o 9 10 0 3.58 123.34 120.69 o 10 10 0 49.38 99.47 118.04 o 11 10 0 47.69 178.38 141.25 o 1 11 0 3439.10 3514.13 76.75 o 2 11 0 640.23 779.28 49.16 o 3 11 0 1193.08 1267.36 53.21 o 4 11 0 1548.87 1509.67 60.92 o 5 11 0 257.72 443.66 73.70 o 6 11 0 2884.23 2897.67 78.52 o 7 11 0 376.01 372.75 62.22 o 8 11 0 391.84 309.50 227.13 o 9 11 0 1594.71 1792.47 181.04 o 10 11 0 773.03 838.87 165.79 o 0 12 0 3180.50 3592.71 116.51 o 1 12 0 5596.22 5847.41 109.61 o 2 12 0 814.11 876.65 96.67 o 3 12 0 15.52 78.36 36.68 o 4 12 0 406.11 360.52 102.96 o 5 12 0 2.01 70.69 71.61 o 6 12 0 443.59 485.50 67.19 o 7 12 0 1281.84 1408.39 82.04 o 8 12 0 22.53 -40.45 95.49 o 9 12 0 1021.63 957.57 142.58 o 10 12 0 160.94 127.99 145.89 o 1 13 0 1722.81 1746.23 69.97 o 2 13 0 0.07 -11.55 79.44 o 3 13 0 1194.90 1210.97 58.80 o 4 13 0 153.78 79.36 48.53 o 5 13 0 71.02 151.40 60.59 o 6 13 0 3163.86 3465.06 153.84 o 7 13 0 129.96 87.24 74.59 o 8 13 0 4.36 53.05 110.74 o 9 13 0 1374.16 1084.90 163.80 o 0 14 0 1002.53 1158.83 91.35 o 1 14 0 87.76 149.31 78.58 o 2 14 0 343.61 497.31 60.88 o 3 14 0 309.26 296.58 86.53 o 4 14 0 4377.45 4546.71 105.39 o 5 14 0 4.11 -18.84 44.94 o 6 14 0 3.67 10.12 69.49 o 7 14 0 146.44 296.31 95.02 o 8 14 0 529.99 62.34 122.02 o 1 15 0 127.45 143.11 67.38 o 2 15 0 305.86 438.35 67.58 o 3 15 0 1466.54 1422.53 70.23 o 4 15 0 34.10 -52.19 52.19 o 5 15 0 1041.89 1059.38 84.98 o 6 15 0 364.41 549.75 102.12 o 7 15 0 961.75 799.00 365.72 o 0 16 0 1536.28 1528.00 125.00 o 1 16 0 659.60 779.93 69.75 o 2 16 0 17.60 124.04 57.31 o 3 16 0 609.26 686.00 82.47 o 4 16 0 675.57 755.94 84.89 o 5 16 0 5.06 -70.64 88.55 o 6 16 0 32.85 -198.28 198.28 o 1 17 0 516.83 551.83 71.12 o 2 17 0 275.11 241.46 77.01 o 3 17 0 243.74 315.85 76.88 o 4 17 0 586.60 614.37 121.05 o 5 17 0 591.98 518.93 88.53 o 0 18 0 272.83 143.81 86.28 o 1 18 0 297.57 363.47 87.32 o 2 18 0 564.77 462.66 88.54 o -13 0 1 12.88 -147.88 147.88 o -11 0 1 2907.44 3156.55 220.83 o -9 0 1 651.33 657.18 85.41 o -7 0 1 55.17 10.61 44.43 o -5 0 1 23822.06 24475.86 645.90 o -3 0 1 9533.76 9271.37 251.99 o -1 0 1 18804.03 17595.11 447.62 o 1 0 1 136.21 194.54 11.64 o 3 0 1 1977.22 1706.47 38.09 o 5 0 1 20646.10 20151.16 380.41 o 7 0 1 18304.85 18245.65 502.00 o 9 0 1 219.34 194.96 77.59 o 11 0 1 4.04 -117.38 117.38 o 13 0 1 1885.94 2511.98 275.87 o -13 1 1 536.81 591.13 162.47 o -12 1 1 580.14 534.42 117.00 o -11 1 1 471.99 504.38 84.00 o -10 1 1 2693.50 2805.03 120.59 o -9 1 1 3763.11 3972.49 129.87 o -8 1 1 79.34 95.10 56.65 o -7 1 1 1510.91 1666.30 143.24 o -6 1 1 6890.46 7381.10 165.11 o -5 1 1 623.07 554.70 54.79 o -4 1 1 4513.96 4533.13 187.67 o -3 1 1 4234.06 3897.31 85.58 o -2 1 1 1939.07 1970.99 47.35 o -1 1 1 7355.41 7078.49 131.06 o 0 1 1 25382.02 1768.46 2901.03 o 1 1 1 317.27 391.29 19.62 o 2 1 1 37353.55 34276.31 388.78 o 3 1 1 2954.58 2758.03 39.79 o 4 1 1 209.51 241.96 16.50 o 5 1 1 838.82 754.65 23.74 o 6 1 1 226.05 171.92 34.93 o 7 1 1 4258.46 4444.13 116.75 o 8 1 1 361.97 477.06 68.71 o 9 1 1 783.38 666.84 81.57 o 10 1 1 605.56 556.10 123.68 o 11 1 1 6.01 103.31 77.33 o 12 1 1 1111.57 1072.00 111.51 o 13 1 1 242.77 341.98 139.83 o -13 2 1 29.09 -114.83 284.49 o -12 2 1 33.50 121.58 164.85 o -11 2 1 13.24 16.43 73.93 o -10 2 1 119.23 105.48 67.71 o -9 2 1 5.49 -81.57 89.52 o -8 2 1 20950.76 22014.61 432.90 o -7 2 1 1271.73 1392.85 74.05 o -6 2 1 7591.04 7178.31 261.61 o -5 2 1 687.44 889.34 30.13 o -4 2 1 629.76 687.00 25.49 o -3 2 1 1000.37 1088.69 62.12 o -2 2 1 10502.11 10015.63 132.14 o -1 2 1 96.54 186.87 11.07 o 0 2 1 123.39 175.83 10.29 o 1 2 1 5499.48 5147.46 60.85 o 2 2 1 2847.49 2665.43 33.88 o 3 2 1 4665.98 4535.37 65.83 o 4 2 1 10871.48 10469.34 136.64 o 5 2 1 61.06 67.90 28.79 o 6 2 1 46.59 51.39 25.40 o 7 2 1 330.74 381.27 53.04 o 8 2 1 4570.01 4892.64 133.16 o 9 2 1 28.43 172.69 122.68 o 10 2 1 372.62 289.84 74.66 o 11 2 1 0.25 143.74 85.08 o 12 2 1 15.20 -55.45 81.26 o 13 2 1 315.60 479.21 179.54 o -13 3 1 418.99 720.94 227.24 o -12 3 1 26.01 -92.17 92.17 o -11 3 1 481.86 758.49 104.20 o -10 3 1 1283.67 1199.11 94.88 o -9 3 1 2.37 -33.99 100.47 o -8 3 1 969.73 911.97 77.13 o -7 3 1 8.65 46.98 49.60 o -6 3 1 8294.20 7937.60 186.20 o -5 3 1 5990.93 5962.00 130.13 o -4 3 1 989.16 1076.87 30.63 o -3 3 1 117.18 166.06 28.12 o -2 3 1 2377.46 2343.76 71.12 o -1 3 1 19734.00 18280.56 368.41 o 0 3 1 38239.84 35658.41 404.13 o 1 3 1 569.54 506.09 21.55 o 2 3 1 560.23 402.85 18.49 o 3 3 1 504.24 437.58 16.61 o 4 3 1 2204.01 2262.74 42.29 o 5 3 1 1238.84 1323.21 42.05 o 6 3 1 3998.75 4305.44 85.16 o 7 3 1 2729.73 2666.48 135.28 o 8 3 1 1758.29 1739.97 100.80 o 9 3 1 390.27 475.79 101.13 o 10 3 1 72.80 180.17 72.62 o 11 3 1 318.51 307.50 97.43 o 12 3 1 686.69 430.58 103.80 o 13 3 1 883.75 1062.76 172.75 o -13 4 1 9.74 -110.74 110.74 o -12 4 1 565.86 560.15 342.51 o -11 4 1 525.21 615.07 98.48 o -10 4 1 1508.58 1418.10 100.91 o -9 4 1 572.48 873.38 90.83 o -8 4 1 252.89 420.54 67.37 o -7 4 1 58.17 104.10 47.95 o -6 4 1 2277.69 2374.45 58.63 o -5 4 1 650.25 513.82 37.81 o -4 4 1 7147.12 7080.24 102.24 o -3 4 1 5232.86 5026.04 92.63 o -2 4 1 1487.80 1698.31 55.61 o -1 4 1 25054.19 24994.49 286.68 o 0 4 1 960.43 820.10 27.04 o 1 4 1 6054.24 5579.98 71.02 o 2 4 1 218.60 221.79 17.89 o 3 4 1 841.97 941.57 22.47 o 4 4 1 1480.88 1548.27 45.61 o 5 4 1 6598.21 6048.46 91.35 o 6 4 1 7957.17 7815.39 136.23 o 7 4 1 10597.84 10911.73 313.33 o 8 4 1 4808.00 4726.70 189.99 o 9 4 1 361.56 366.96 162.14 o 10 4 1 38.37 179.92 68.64 o 11 4 1 3.48 135.24 151.20 o 12 4 1 524.53 558.46 202.92 o -12 5 1 1086.90 937.89 133.62 o -11 5 1 150.79 327.53 96.82 o -10 5 1 7.07 -93.10 187.67 o -9 5 1 3349.08 3171.50 122.35 o -8 5 1 994.43 892.44 74.72 o -7 5 1 899.19 913.64 160.15 o -6 5 1 1597.84 1419.14 70.26 o -5 5 1 5689.94 5719.73 90.23 o -4 5 1 519.53 467.00 26.83 o -3 5 1 8178.45 8373.80 119.15 o -2 5 1 5538.42 5107.06 78.00 o -1 5 1 1276.19 1238.34 35.97 o 0 5 1 12740.83 12436.82 148.20 o 1 5 1 1320.72 1119.46 48.22 o 2 5 1 5244.06 5195.37 69.78 o 3 5 1 598.23 710.80 28.39 o 4 5 1 599.45 636.93 27.03 o 5 5 1 5666.14 5702.80 89.52 o 6 5 1 22.08 14.37 31.62 o 7 5 1 2428.20 2221.25 88.39 o 8 5 1 130.16 96.78 100.47 o 9 5 1 44.40 64.98 72.28 o 10 5 1 3245.02 3183.21 293.44 o 11 5 1 714.98 637.62 346.49 o 12 5 1 366.35 486.08 136.61 o -12 6 1 109.44 -68.89 88.59 o -11 6 1 1.49 -13.43 159.15 o -10 6 1 236.86 227.63 79.86 o -9 6 1 3874.26 3818.37 135.32 o -8 6 1 9356.87 9125.81 215.46 o -7 6 1 4783.38 4671.67 103.08 o -6 6 1 95.46 124.55 46.42 o -5 6 1 1376.54 1462.19 58.39 o -4 6 1 113.91 207.34 27.90 o -3 6 1 67.41 96.16 30.92 o -2 6 1 1188.40 1238.28 35.27 o -1 6 1 7730.33 7544.12 134.73 o 0 6 1 91.35 118.19 19.68 o 1 6 1 708.71 612.53 21.14 o 2 6 1 2253.20 2126.59 38.87 o 3 6 1 4584.85 4210.57 110.11 o 4 6 1 9376.68 9950.78 197.28 o 5 6 1 5.85 -23.95 28.93 o 6 6 1 7.18 23.90 25.78 o 7 6 1 89.16 120.37 64.95 o 8 6 1 3329.14 3363.84 117.34 o 9 6 1 821.57 907.89 88.08 o 10 6 1 488.54 581.59 83.23 o 11 6 1 31.56 115.92 100.80 o 12 6 1 9.84 -37.80 123.34 o -12 7 1 329.24 229.68 111.53 o -11 7 1 1920.09 1915.08 257.96 o -10 7 1 1635.84 1753.03 119.56 o -9 7 1 3.51 128.15 107.43 o -8 7 1 76.88 -3.70 53.83 o -7 7 1 188.34 248.55 47.84 o -6 7 1 2557.58 2482.39 59.60 o -5 7 1 2462.88 2429.44 56.10 o -4 7 1 146.14 156.62 30.05 o -3 7 1 3300.94 3390.00 64.09 o -2 7 1 14220.13 13517.93 163.80 o -1 7 1 10384.38 10436.18 148.16 o 0 7 1 4576.35 4916.61 84.52 o 1 7 1 7408.05 7257.57 95.25 o 2 7 1 923.98 948.09 35.11 o 3 7 1 1083.92 970.92 35.83 o 4 7 1 4752.09 4511.36 98.20 o 5 7 1 143.19 157.73 49.10 o 6 7 1 960.53 974.26 42.14 o 7 7 1 273.12 323.00 46.55 o 8 7 1 1973.54 2076.00 95.79 o 9 7 1 3852.35 3850.11 397.22 o 10 7 1 123.67 146.88 151.53 o 11 7 1 815.83 832.24 161.14 o 12 7 1 277.18 551.73 155.84 o -12 8 1 511.14 389.26 165.12 o -11 8 1 1036.13 949.92 122.74 o -10 8 1 3081.14 3087.87 143.77 o -9 8 1 3136.90 2937.37 140.59 o -8 8 1 125.23 168.49 102.79 o -7 8 1 337.69 445.30 92.61 o -6 8 1 635.95 638.48 74.28 o -5 8 1 3728.03 3807.41 76.39 o -4 8 1 4216.60 3942.80 134.39 o -3 8 1 4008.01 3916.71 72.79 o -2 8 1 4489.30 4977.05 84.91 o -1 8 1 310.07 317.86 32.22 o 0 8 1 7844.15 8212.80 124.06 o 1 8 1 105.06 105.51 24.51 o 2 8 1 1800.21 1849.39 70.29 o 3 8 1 78.77 50.79 24.79 o 4 8 1 943.02 1005.56 54.85 o 5 8 1 92.55 69.90 47.19 o 6 8 1 13736.13 13897.78 249.53 o 7 8 1 4266.86 3932.79 129.51 o 8 8 1 1737.81 1745.42 96.11 o 9 8 1 46.26 125.39 98.14 o 10 8 1 0.86 -72.28 72.28 o 11 8 1 80.95 6.63 109.42 o -11 9 1 2.57 36.91 155.51 o -10 9 1 87.54 386.97 99.40 o -9 9 1 1349.90 1453.55 141.25 o -8 9 1 101.50 172.86 150.20 o -7 9 1 46.52 103.72 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