#------------------------------------------------------------------------------ #$Date: 2009-12-10 09:06:56 +0200 (Thu, 10 Dec 2009) $ #$Revision: 927 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2223691.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_2223691_Fobs loop_ _publ_author_name 'H\"okelek, Tuncer' 'Y\?ilmaz, Filiz' 'Tercan, Bar\?i\,s' 'Sert\,celik, Mustafa' 'Necefo\(glu, Hacali' _publ_section_title ; catena-Poly[[(4-formylbenzoato-\kO^1^)(isonicotinamide-\kN^1^)zinc(II)]-\m-4-formylbenzoato-\k^2^O^1^:O^1'^] ; _journal_coeditor_code CI2939 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1399 _journal_page_last m1400 _journal_volume 65 _journal_year 2009 _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 91.458 _cell_angle_gamma 90.000 _cell_length_a 13.3143 _cell_length_b 6.7857 _cell_length_c 21.3927 _exptl_crystal_F_000 992.00 _reflns_d_resolution_high 0.7482 _[local]_cod_data_source_file ci2939Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ser5 in P 21/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 244.17 _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 4042.39 3988.91 76.57 o 4 0 0 127.20 101.68 5.31 o 6 0 0 10556.87 10713.50 271.07 o 8 0 0 3555.37 3560.95 76.64 o 10 0 0 6758.40 6765.88 90.96 o 12 0 0 224.89 237.17 33.34 o 14 0 0 2245.94 2200.72 87.13 o 16 0 0 673.16 652.36 61.31 o 1 1 0 6605.66 6591.90 109.66 o 2 1 0 1326.95 1406.34 9.53 o 3 1 0 43.00 82.01 5.12 o 4 1 0 9167.17 8784.32 382.43 o 5 1 0 15356.67 14958.87 146.30 o 6 1 0 1478.94 1559.76 16.68 o 7 1 0 2493.04 2682.70 21.27 o 8 1 0 580.56 623.90 8.52 o 9 1 0 1085.92 1070.46 20.35 o 10 1 0 2587.65 2500.06 34.95 o 11 1 0 1097.62 1177.09 40.05 o 12 1 0 7.61 5.98 14.77 o 13 1 0 1635.60 1708.87 51.82 o 14 1 0 36.04 46.02 19.18 o 15 1 0 338.03 323.06 30.09 o 16 1 0 8.35 -18.97 18.97 o 17 1 0 407.36 404.43 53.24 o 0 2 0 24276.74 24645.85 722.92 o 1 2 0 11721.20 12693.40 392.90 o 2 2 0 1164.94 1149.28 34.63 o 3 2 0 1428.52 1437.49 28.82 o 4 2 0 1806.36 1984.67 33.90 o 5 2 0 9.30 5.75 3.43 o 6 2 0 7033.48 6944.48 89.59 o 7 2 0 629.83 764.44 14.50 o 8 2 0 587.91 536.99 12.07 o 9 2 0 811.18 852.60 17.78 o 10 2 0 717.27 655.21 19.10 o 11 2 0 83.14 74.05 9.74 o 12 2 0 389.64 392.65 27.95 o 13 2 0 63.87 53.05 17.99 o 14 2 0 1291.27 1212.22 72.07 o 15 2 0 117.02 105.95 34.42 o 16 2 0 1665.90 1703.24 90.89 o 17 2 0 188.18 240.40 48.94 o 1 3 0 201.64 180.12 6.75 o 2 3 0 450.08 437.22 15.73 o 3 3 0 2288.34 2137.25 45.20 o 4 3 0 1522.48 1600.96 33.51 o 5 3 0 8365.67 8004.57 112.27 o 6 3 0 1073.44 1086.87 27.10 o 7 3 0 2.58 7.25 5.23 o 8 3 0 185.15 170.49 9.82 o 9 3 0 212.45 208.37 12.38 o 10 3 0 3641.21 3720.75 259.49 o 11 3 0 3062.82 2990.22 96.81 o 12 3 0 316.60 305.48 39.80 o 13 3 0 943.69 972.36 65.07 o 14 3 0 486.50 513.07 55.93 o 15 3 0 859.44 776.06 65.61 o 16 3 0 231.40 260.84 47.33 o 0 4 0 51.83 95.00 9.73 o 1 4 0 1558.42 1784.23 64.20 o 2 4 0 810.93 846.83 45.13 o 3 4 0 214.94 240.80 10.06 o 4 4 0 1179.50 1142.90 21.77 o 5 4 0 5.66 12.18 4.47 o 6 4 0 1703.48 1622.17 19.22 o 7 4 0 2628.56 2543.44 43.21 o 8 4 0 2345.21 2319.59 35.52 o 9 4 0 11.34 12.53 7.26 o 10 4 0 769.87 765.96 24.80 o 11 4 0 270.63 248.10 19.52 o 12 4 0 465.54 397.44 49.48 o 13 4 0 110.73 106.49 32.81 o 14 4 0 2645.64 2604.61 108.64 o 15 4 0 866.42 971.28 75.83 o 1 5 0 381.91 358.30 11.20 o 2 5 0 363.14 345.83 14.95 o 3 5 0 2948.62 2998.45 63.64 o 4 5 0 1867.46 1907.86 43.13 o 5 5 0 3249.37 3143.56 38.36 o 6 5 0 2535.75 2471.64 32.85 o 7 5 0 50.59 50.99 7.06 o 8 5 0 148.28 162.10 12.34 o 9 5 0 3008.38 3123.68 46.99 o 10 5 0 100.21 119.53 16.66 o 11 5 0 5507.80 5681.28 162.42 o 12 5 0 90.83 79.06 31.73 o 13 5 0 487.41 460.90 56.47 o 14 5 0 121.75 148.44 39.80 o 0 6 0 947.53 874.36 37.26 o 1 6 0 1737.72 1663.38 35.35 o 2 6 0 1592.95 1574.30 34.25 o 3 6 0 141.81 141.14 11.75 o 4 6 0 232.37 234.11 14.19 o 5 6 0 37.27 34.30 9.32 o 6 6 0 326.28 307.89 13.37 o 7 6 0 156.21 157.44 11.06 o 8 6 0 2033.82 2123.52 42.24 o 9 6 0 446.67 519.73 29.49 o 10 6 0 701.02 772.26 34.45 o 11 6 0 7.48 -0.39 14.48 o 12 6 0 3.43 -17.00 17.00 o 13 6 0 7.51 -13.98 26.35 o 1 7 0 3.19 -0.39 9.58 o 2 7 0 70.91 35.25 11.79 o 3 7 0 586.47 609.97 25.88 o 4 7 0 171.48 157.05 17.31 o 5 7 0 1616.17 1607.07 38.90 o 6 7 0 87.03 62.00 11.99 o 7 7 0 636.33 672.31 24.31 o 8 7 0 51.34 41.88 13.57 o 9 7 0 1030.62 1098.99 41.35 o 10 7 0 5.12 11.51 19.20 o 11 7 0 641.67 698.04 45.82 o 0 8 0 498.81 471.90 36.28 o 1 8 0 2457.57 2273.55 55.58 o 2 8 0 33.12 49.62 14.20 o 3 8 0 113.25 93.42 18.65 o 4 8 0 124.40 125.62 19.72 o 5 8 0 303.35 300.87 25.70 o 6 8 0 244.72 276.74 25.45 o 7 8 0 768.58 795.29 61.31 o 8 8 0 241.19 230.18 45.18 o 1 9 0 96.21 93.76 24.91 o 2 9 0 428.70 447.48 38.60 o -17 0 1 618.61 558.25 58.08 o -15 0 1 6421.59 6456.95 148.44 o -13 0 1 16.71 18.82 22.59 o -11 0 1 3.37 4.30 17.75 o -9 0 1 2842.18 2806.42 50.55 o -7 0 1 4189.49 4020.40 95.46 o -5 0 1 6101.76 5912.15 234.51 o -3 0 1 8632.54 8806.69 368.23 o -1 0 1 5022.50 5015.21 392.24 o 1 0 1 18297.93 17369.57 851.35 o 3 0 1 26033.28 25666.45 300.34 o 5 0 1 1910.49 2163.49 63.16 o 7 0 1 8588.30 8571.21 178.38 o 9 0 1 8086.61 8183.01 98.19 o 11 0 1 1411.70 1436.49 62.92 o 13 0 1 1549.76 1625.80 72.07 o 15 0 1 201.07 183.93 37.65 o 17 0 1 128.20 82.82 37.65 o -17 1 1 144.66 101.11 39.80 o -16 1 1 2929.90 2944.46 90.08 o -15 1 1 418.05 419.17 34.60 o -14 1 1 100.95 64.18 19.56 o -13 1 1 2.71 -0.27 14.45 o -12 1 1 2249.15 2248.61 55.38 o -11 1 1 707.15 701.80 23.47 o -10 1 1 18915.56 19413.46 204.17 o -9 1 1 142.11 121.87 7.72 o -8 1 1 493.07 478.27 11.72 o -7 1 1 252.25 270.78 11.16 o -6 1 1 3934.60 3955.54 58.50 o -5 1 1 2651.08 2716.68 45.75 o -4 1 1 19466.03 19347.75 350.22 o -3 1 1 19357.07 19389.15 344.52 o -2 1 1 15117.17 14805.15 262.12 o -1 1 1 14.34 17.94 1.42 o 0 1 1 163.23 190.81 3.09 o 1 1 1 0.02 13.42 1.59 o 2 1 1 6583.00 6668.61 101.74 o 3 1 1 62.78 42.80 4.08 o 4 1 1 1791.47 1587.49 14.17 o 5 1 1 3409.99 3633.50 31.78 o 6 1 1 8720.25 8701.01 84.90 o 7 1 1 867.91 904.06 14.95 o 8 1 1 1082.45 1239.16 21.93 o 9 1 1 39.21 46.01 5.00 o 10 1 1 1643.25 1543.04 26.96 o 11 1 1 49.59 35.12 15.54 o 12 1 1 4424.29 4429.60 140.10 o 13 1 1 151.74 141.73 21.04 o 14 1 1 561.82 575.14 36.84 o 15 1 1 7.52 12.81 18.15 o 16 1 1 29.92 10.61 26.89 o 17 1 1 0.65 -26.35 30.12 o -17 2 1 2.72 11.83 33.88 o -16 2 1 268.85 244.17 46.25 o -15 2 1 1854.50 1840.92 89.28 o -14 2 1 34.13 22.05 26.35 o -13 2 1 1322.45 1298.47 45.93 o -12 2 1 0.72 8.17 14.23 o -11 2 1 341.58 340.21 15.81 o -10 2 1 5.81 9.26 7.22 o -9 2 1 838.80 865.20 18.92 o -8 2 1 280.07 320.76 11.24 o -7 2 1 31.72 51.16 12.41 o -6 2 1 3288.00 3295.07 62.77 o -5 2 1 8178.51 8067.86 143.23 o -4 2 1 542.18 587.02 15.19 o -3 2 1 251.08 301.79 7.10 o -2 2 1 17.81 23.04 3.60 o -1 2 1 698.46 855.65 20.22 o 0 2 1 32110.27 32687.41 793.84 o 1 2 1 2812.07 2799.15 76.21 o 2 2 1 1837.87 2168.82 78.78 o 3 2 1 1368.17 1298.54 26.21 o 4 2 1 664.46 777.39 10.92 o 5 2 1 110.39 103.92 6.12 o 6 2 1 196.94 170.29 8.94 o 7 2 1 5482.47 5411.87 133.39 o 8 2 1 127.04 129.95 7.86 o 9 2 1 4755.09 4884.88 74.05 o 10 2 1 416.84 395.18 19.13 o 11 2 1 99.64 97.17 17.05 o 12 2 1 11.45 26.65 15.31 o 13 2 1 144.99 152.53 25.55 o 14 2 1 305.00 272.13 41.41 o 15 2 1 1483.39 1410.68 81.75 o 16 2 1 793.64 787.89 66.69 o 17 2 1 263.87 291.49 49.48 o -16 3 1 368.36 439.93 55.93 o -15 3 1 58.95 87.66 36.03 o -14 3 1 66.89 91.43 31.73 o -13 3 1 56.73 73.14 29.58 o -12 3 1 1125.86 1147.69 66.15 o -11 3 1 261.61 224.27 36.03 o -10 3 1 1958.65 2016.31 40.96 o -9 3 1 45.65 45.99 7.69 o -8 3 1 493.91 473.78 13.11 o -7 3 1 152.43 148.26 8.06 o -6 3 1 17.30 20.34 4.73 o -5 3 1 17.53 16.28 3.49 o -4 3 1 5629.75 5511.30 133.42 o -3 3 1 336.94 346.63 8.26 o -2 3 1 1559.47 1380.82 40.73 o -1 3 1 446.25 459.91 14.63 o 0 3 1 341.83 340.73 9.93 o 1 3 1 225.18 280.44 6.38 o 2 3 1 796.13 861.95 25.86 o 3 3 1 8.01 3.67 2.48 o 4 3 1 5080.25 4866.64 105.17 o 5 3 1 495.19 493.40 10.26 o 6 3 1 2471.23 2281.68 41.82 o 7 3 1 54.81 61.08 6.25 o 8 3 1 26.85 30.67 5.81 o 9 3 1 54.27 63.23 8.78 o 10 3 1 596.17 635.36 30.36 o 11 3 1 2.67 -5.13 9.40 o 12 3 1 1320.96 1302.04 70.45 o 13 3 1 127.99 129.61 32.81 o 14 3 1 1224.03 1136.39 72.60 o 15 3 1 343.37 320.00 47.87 o 16 3 1 317.09 256.00 47.33 o -15 4 1 792.24 902.98 73.68 o -14 4 1 132.32 121.55 37.65 o -13 4 1 1312.49 1324.63 76.91 o -12 4 1 134.18 161.34 36.57 o -11 4 1 544.20 564.76 26.38 o -10 4 1 94.80 95.92 14.49 o -9 4 1 565.41 568.10 21.39 o -8 4 1 1552.28 1576.57 26.55 o -7 4 1 4523.87 4494.84 57.26 o -6 4 1 1974.99 1987.17 42.81 o -5 4 1 6436.05 6256.57 91.98 o -4 4 1 270.58 280.95 8.94 o -3 4 1 39.14 42.89 5.84 o -2 4 1 817.21 957.17 48.44 o -1 4 1 5716.53 6201.65 190.99 o 0 4 1 8036.61 8692.27 278.88 o 1 4 1 4767.70 5047.84 179.03 o 2 4 1 121.25 149.53 6.56 o 3 4 1 2368.89 2695.01 110.58 o 4 4 1 1203.55 1246.76 32.52 o 5 4 1 305.47 303.64 12.55 o 6 4 1 2674.85 2609.17 29.18 o 7 4 1 1668.28 1678.70 29.39 o 8 4 1 7.02 7.56 6.38 o 9 4 1 3674.43 3628.90 77.09 o 10 4 1 379.83 399.27 19.54 o 11 4 1 1199.28 1195.71 47.33 o 12 4 1 177.76 145.21 33.88 o 13 4 1 907.64 907.82 66.15 o 14 4 1 45.64 36.57 30.66 o 15 4 1 912.46 783.59 70.45 o -14 5 1 5.28 8.60 29.04 o -13 5 1 20.53 -10.22 26.89 o -12 5 1 302.83 337.49 33.08 o -11 5 1 2.68 12.65 13.60 o -10 5 1 1388.66 1440.31 49.70 o -9 5 1 225.45 227.28 15.98 o -8 5 1 503.09 522.93 20.31 o -7 5 1 388.84 376.54 14.93 o -6 5 1 3.83 5.21 5.55 o -5 5 1 936.63 886.07 16.38 o -4 5 1 1650.03 1615.10 26.13 o -3 5 1 496.24 471.14 14.32 o -2 5 1 3485.53 3455.14 119.29 o -1 5 1 1705.41 1823.73 58.97 o 0 5 1 1138.00 1252.06 52.80 o 1 5 1 266.89 329.72 12.99 o 2 5 1 178.73 166.46 9.50 o 3 5 1 567.80 600.59 16.64 o 4 5 1 6819.06 6736.17 146.41 o 5 5 1 4659.45 4750.40 90.18 o 6 5 1 30.69 31.21 6.08 o 7 5 1 706.82 694.75 15.16 o 8 5 1 62.26 68.27 8.94 o 9 5 1 703.19 697.68 28.93 o 10 5 1 76.22 71.28 14.92 o 11 5 1 76.68 98.49 17.41 o 12 5 1 1970.56 2088.32 94.65 o 13 5 1 74.99 72.60 33.34 o 14 5 1 444.85 453.37 56.47 o -13 6 1 319.79 311.93 49.48 o -12 6 1 2.88 -3.60 18.82 o -11 6 1 79.88 76.36 18.15 o -10 6 1 161.88 177.78 20.38 o -9 6 1 1054.42 1074.11 32.04 o -8 6 1 370.84 395.89 19.27 o -7 6 1 1738.03 1809.31 49.49 o -6 6 1 336.16 359.07 14.44 o -5 6 1 2155.33 2122.86 39.42 o -4 6 1 46.07 33.73 7.36 o -3 6 1 10.61 11.13 6.47 o -2 6 1 481.30 498.05 33.40 o -1 6 1 9976.36 9026.64 104.33 o 0 6 1 42.39 42.76 10.32 o 1 6 1 5786.23 5528.00 78.71 o 2 6 1 821.13 743.98 24.73 o 3 6 1 2113.19 2109.84 81.38 o 4 6 1 412.48 422.57 17.66 o 5 6 1 392.73 393.14 17.93 o 6 6 1 247.35 251.41 14.99 o 7 6 1 1010.06 1040.72 26.47 o 8 6 1 212.71 230.31 17.67 o 9 6 1 1771.42 1962.11 49.03 o 10 6 1 267.24 287.01 24.00 o 11 6 1 346.85 388.54 27.55 o 12 6 1 5.01 -4.30 27.97 o 13 6 1 247.63 311.93 51.63 o -11 7 1 1737.43 1792.85 66.17 o -10 7 1 41.57 46.37 21.46 o -9 7 1 231.57 287.19 31.18 o -8 7 1 560.12 589.61 27.30 o -7 7 1 1.69 2.51 9.82 o -6 7 1 502.93 527.22 18.50 o -5 7 1 41.29 41.15 9.98 o -4 7 1 620.86 605.36 20.37 o -3 7 1 38.09 48.31 9.88 o -2 7 1 2527.02 2389.30 35.91 o -1 7 1 303.56 278.97 19.02 o 0 7 1 388.74 337.80 20.30 o 1 7 1 2.94 -1.25 9.52 o 2 7 1 30.59 38.29 11.82 o 3 7 1 452.82 479.96 23.65 o 4 7 1 495.41 492.11 24.32 o 5 7 1 471.28 464.07 24.12 o 6 7 1 904.30 964.81 31.37 o 7 7 1 4.73 -4.77 10.42 o 8 7 1 129.67 134.02 16.36 o 9 7 1 5.86 9.21 15.20 o 10 7 1 4.59 -3.30 17.76 o 11 7 1 252.79 237.90 31.56 o -8 8 1 39.87 51.70 21.67 o -7 8 1 361.21 381.46 34.29 o -6 8 1 143.60 124.27 20.21 o -5 8 1 9.54 5.63 14.69 o -4 8 1 347.25 358.34 26.97 o -3 8 1 356.76 324.90 25.90 o -2 8 1 13.50 22.36 13.20 o -1 8 1 576.10 537.21 27.31 o 0 8 1 152.75 93.61 15.59 o 1 8 1 863.79 817.35 31.92 o 2 8 1 274.00 284.63 21.19 o 3 8 1 391.56 356.58 26.21 o 4 8 1 305.52 314.37 25.51 o 5 8 1 267.90 261.25 24.32 o 6 8 1 83.72 94.80 22.99 o 7 8 1 761.70 827.45 52.17 o 8 8 1 811.57 793.81 69.92 o -2 9 1 204.17 174.81 28.71 o -1 9 1 103.63 87.10 24.91 o 0 9 1 87.02 84.79 24.15 o 1 9 1 188.35 156.84 27.37 o 2 9 1 148.75 143.89 26.93 o -16 0 2 361.87 353.34 47.87 o -14 0 2 3043.75 3185.99 102.18 o -12 0 2 1538.78 1578.47 66.69 o -10 0 2 198.31 142.23 13.60 o -8 0 2 2814.27 3002.80 42.63 o -6 0 2 6006.17 5921.52 52.45 o -4 0 2 55.33 34.72 4.47 o -2 0 2 991.51 1085.12 44.20 o 0 0 2 15962.11 16390.00 2809.25 o 2 0 2 17784.38 16732.07 405.91 o 4 0 2 17989.76 17427.52 177.84 o 6 0 2 3153.55 2911.16 36.84 o 8 0 2 5849.44 5696.76 97.32 o 10 0 2 5603.16 5334.54 106.49 o 12 0 2 32.01 -0.54 20.97 o 14 0 2 242.20 217.28 37.65 o 16 0 2 5447.53 5684.65 148.97 o -17 1 2 832.90 806.18 67.76 o -16 1 2 294.62 282.39 31.36 o -15 1 2 1416.88 1501.77 53.48 o -14 1 2 190.95 166.56 23.97 o -13 1 2 246.03 246.72 34.69 o -12 1 2 546.18 590.13 32.98 o -11 1 2 516.11 529.65 17.79 o -10 1 2 386.96 396.72 12.87 o -9 1 2 2573.60 2620.50 26.74 o -8 1 2 485.42 469.95 12.17 o -7 1 2 7623.86 8043.06 68.82 o -6 1 2 85.68 115.87 7.26 o -5 1 2 203.04 202.03 8.38 o -4 1 2 679.20 646.33 13.71 o -3 1 2 59619.57 58693.81 2078.82 o -2 1 2 10.89 36.06 4.96 o -1 1 2 8361.54 8284.51 210.42 o 0 1 2 221.49 190.32 4.24 o 1 1 2 2408.30 2264.46 119.67 o 2 1 2 96.62 92.19 2.83 o 3 1 2 8564.15 8457.48 121.52 o 4 1 2 3014.74 3052.42 18.54 o 5 1 2 272.20 176.36 4.13 o 6 1 2 1581.66 1684.08 18.88 o 7 1 2 9058.43 8890.25 87.33 o 8 1 2 102.42 129.22 10.57 o 9 1 2 436.09 464.74 16.96 o 10 1 2 41.30 43.47 7.51 o 11 1 2 1170.74 1155.95 28.02 o 12 1 2 57.66 66.61 18.06 o 13 1 2 1859.24 1853.26 54.75 o 14 1 2 9.38 0.26 17.48 o 15 1 2 488.56 486.31 37.25 o 16 1 2 0.11 -10.77 19.68 o 17 1 2 43.23 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