#------------------------------------------------------------------------------ #$Date: 2016-04-03 05:03:21 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181216 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/95/2229522.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_2229522_Fobs loop_ _publ_author_name 'Necefo\(glu, Hacali' '\"Ozbek, F\"ureya Elif' 'Akta\,s, Vedat' 'Tercan, Bar\?i\,s' 'H\"okelek, Tuncer' _publ_section_title ; Bis(4-ethylbenzoato-\kO)bis(nicotinamide-\kN^1^)zinc(II) ; _journal_coeditor_code SU2256 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m382 _journal_page_last m383 _journal_volume 67 _journal_year 2011 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 94.384 _cell_angle_gamma 90.000 _cell_length_a 8.0601 _cell_length_b 15.9736 _cell_length_c 21.2568 _exptl_crystal_F_000 1264.00 _reflns_d_resolution_high 0.7488 _cod_data_source_file su2256Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' TVA11_0m in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 365.76 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 155.71 146.18 5.81 o 2 0 0 9284.96 9335.76 269.09 o 3 0 0 1351.05 1542.49 40.46 o 4 0 0 1014.15 933.79 30.79 o 5 0 0 15091.48 15060.67 374.37 o 6 0 0 476.25 586.65 89.39 o 7 0 0 2251.24 2563.53 106.77 o 8 0 0 1880.83 1742.52 189.87 o 9 0 0 1536.28 1513.86 166.45 o 10 0 0 764.70 694.93 51.42 o 1 1 0 3081.34 3042.93 55.98 o 2 1 0 2876.86 2975.49 52.99 o 3 1 0 2402.44 2561.58 49.73 o 4 1 0 43.06 22.79 3.09 o 5 1 0 8.52 24.17 3.21 o 6 1 0 4880.33 4751.27 101.34 o 7 1 0 6.24 -0.77 10.29 o 8 1 0 1116.87 1151.24 44.31 o 9 1 0 26.36 5.19 13.32 o 10 1 0 245.08 246.49 23.30 o 1 2 0 719.19 767.73 15.76 o 2 2 0 4613.65 4469.49 89.30 o 3 2 0 3738.64 3703.44 66.48 o 4 2 0 601.79 593.32 14.19 o 5 2 0 1.69 5.08 3.45 o 6 2 0 601.58 604.32 26.49 o 7 2 0 765.82 764.80 35.77 o 8 2 0 26.32 30.36 12.99 o 9 2 0 129.54 145.70 18.18 o 10 2 0 76.19 103.80 22.51 o 1 3 0 4447.96 4358.37 82.50 o 2 3 0 10068.58 10676.82 176.56 o 3 3 0 1597.49 1584.58 29.98 o 4 3 0 12.88 41.66 3.66 o 5 3 0 493.83 483.18 13.31 o 6 3 0 3080.89 3224.85 78.92 o 7 3 0 350.83 360.01 24.20 o 8 3 0 2332.22 2324.84 71.76 o 9 3 0 315.34 320.17 29.17 o 10 3 0 327.71 339.98 31.77 o 0 4 0 133781.64 119390.73 2939.58 o 1 4 0 17816.98 17666.64 308.65 o 2 4 0 9678.40 9503.39 167.33 o 3 4 0 291.76 303.70 8.93 o 4 4 0 1194.68 1145.87 23.12 o 5 4 0 4435.67 4297.39 91.72 o 6 4 0 750.26 758.51 38.44 o 7 4 0 8803.60 8219.03 217.12 o 8 4 0 1.61 1.23 13.52 o 9 4 0 2034.37 2168.95 82.10 o 10 4 0 1843.00 1952.65 78.75 o 1 5 0 9333.75 8949.16 149.48 o 2 5 0 189.73 207.34 7.66 o 3 5 0 8649.79 9263.01 190.71 o 4 5 0 82.40 39.32 5.27 o 5 5 0 260.37 280.66 12.62 o 6 5 0 117.46 125.22 10.59 o 7 5 0 3083.44 2848.82 97.28 o 8 5 0 123.11 133.48 19.63 o 9 5 0 2.93 -9.09 16.84 o 10 5 0 232.15 205.18 27.03 o 0 6 0 1520.37 1442.30 39.70 o 1 6 0 197.79 265.54 11.53 o 2 6 0 5114.34 5443.36 114.01 o 3 6 0 678.26 677.41 17.89 o 4 6 0 74.53 126.40 17.01 o 5 6 0 20.52 27.28 6.13 o 6 6 0 1870.47 1819.36 54.69 o 7 6 0 357.04 364.16 31.28 o 8 6 0 119.32 156.99 20.37 o 9 6 0 278.75 281.67 30.06 o 10 6 0 39.01 31.79 20.50 o 1 7 0 7493.29 7328.35 130.99 o 2 7 0 2905.96 3080.87 66.90 o 3 7 0 3571.31 3247.23 85.61 o 4 7 0 3616.73 3600.29 93.38 o 5 7 0 204.99 178.33 11.53 o 6 7 0 2951.46 2788.80 79.27 o 7 7 0 0.84 16.64 13.40 o 8 7 0 1767.38 1787.76 69.51 o 9 7 0 191.99 204.03 24.83 o 10 7 0 898.21 886.44 52.11 o 0 8 0 14678.45 14025.80 460.56 o 1 8 0 1251.66 1155.17 23.84 o 2 8 0 4541.57 4782.73 101.79 o 3 8 0 2388.90 2480.52 60.90 o 4 8 0 846.35 838.41 25.90 o 5 8 0 523.73 516.53 20.11 o 6 8 0 138.61 150.28 14.11 o 7 8 0 774.52 750.25 42.57 o 8 8 0 1192.39 1251.98 55.03 o 9 8 0 190.26 148.40 41.95 o 1 9 0 248.80 266.03 11.23 o 2 9 0 276.10 362.67 17.66 o 3 9 0 0.23 -0.21 6.56 o 4 9 0 7.54 4.70 7.28 o 5 9 0 637.60 613.83 22.78 o 6 9 0 384.04 368.76 29.22 o 7 9 0 1169.26 1021.29 50.08 o 8 9 0 806.54 702.15 41.96 o 9 9 0 228.67 252.08 28.71 o 0 10 0 1087.45 986.22 36.49 o 1 10 0 896.93 818.12 22.63 o 2 10 0 1389.68 1389.62 55.19 o 3 10 0 2509.31 2497.46 62.89 o 4 10 0 499.16 443.01 19.67 o 5 10 0 191.34 221.01 14.54 o 6 10 0 234.28 201.81 26.11 o 7 10 0 60.44 46.98 20.31 o 8 10 0 286.44 279.52 27.76 o 9 10 0 796.51 920.57 53.08 o 1 11 0 3575.26 3334.92 74.99 o 2 11 0 2351.18 2274.55 65.60 o 3 11 0 8021.37 7394.24 171.36 o 4 11 0 1172.48 1195.54 36.13 o 5 11 0 1900.63 1878.03 51.51 o 6 11 0 1625.63 1586.52 62.39 o 7 11 0 2.25 -2.78 18.73 o 8 11 0 1205.76 1169.41 68.43 o 9 11 0 153.84 150.47 25.63 o 0 12 0 17.74 10.42 9.81 o 1 12 0 1.19 14.35 8.42 o 2 12 0 1133.99 1163.78 40.22 o 3 12 0 1470.57 1447.38 57.24 o 4 12 0 6.10 7.58 9.00 o 5 12 0 228.52 255.37 16.97 o 6 12 0 1111.32 1089.92 49.58 o 7 12 0 132.56 154.23 22.53 o 8 12 0 1927.69 1898.34 76.37 o 1 13 0 215.88 207.63 14.42 o 2 13 0 1015.94 949.07 31.33 o 3 13 0 231.71 277.05 16.92 o 4 13 0 121.94 92.70 12.26 o 5 13 0 635.54 635.33 35.84 o 6 13 0 236.97 195.34 23.33 o 7 13 0 395.32 366.26 43.32 o 8 13 0 1414.09 1400.55 62.84 o 0 14 0 175.88 144.58 21.35 o 1 14 0 371.79 373.83 26.16 o 2 14 0 434.05 484.94 22.60 o 3 14 0 234.18 199.21 15.37 o 4 14 0 862.46 878.80 31.13 o 5 14 0 664.81 716.52 30.34 o 6 14 0 1.05 -15.13 15.13 o 7 14 0 411.98 435.08 35.58 o 8 14 0 372.62 341.10 33.91 o 1 15 0 1411.85 1482.32 49.95 o 2 15 0 905.40 852.17 31.11 o 3 15 0 517.18 506.03 27.79 o 4 15 0 1502.85 1482.63 45.35 o 5 15 0 280.31 257.87 19.27 o 6 15 0 546.13 591.77 39.33 o 7 15 0 12.07 22.01 23.79 o 0 16 0 373.70 325.13 31.74 o 1 16 0 68.34 53.20 14.05 o 2 16 0 374.52 398.60 25.22 o 3 16 0 62.39 53.91 14.21 o 4 16 0 16.30 -1.11 11.92 o 5 16 0 10.78 -11.45 12.79 o 6 16 0 492.87 561.52 39.85 o 7 16 0 39.42 51.72 23.25 o 1 17 0 3414.67 3315.79 96.24 o 2 17 0 1151.25 1136.10 56.75 o 3 17 0 1098.31 1112.28 43.95 o 4 17 0 264.95 244.63 20.76 o 5 17 0 61.65 98.85 16.72 o 6 17 0 47.88 39.50 26.14 o 0 18 0 2271.86 2362.07 104.92 o 1 18 0 301.28 286.37 23.67 o 2 18 0 1203.22 1284.73 48.55 o 3 18 0 218.81 243.27 33.97 o 4 18 0 28.24 2.57 18.81 o 5 18 0 1084.02 1085.48 54.42 o 1 19 0 168.61 195.69 30.94 o 2 19 0 89.20 112.97 27.74 o 3 19 0 18.01 12.81 23.35 o 4 19 0 501.36 456.17 49.93 o 0 20 0 21.84 41.92 35.76 o 1 20 0 13.13 37.20 25.71 o 2 20 0 182.88 144.34 30.48 o 3 20 0 32.74 54.50 33.91 o 1 21 0 447.36 431.81 44.89 o -10 1 1 1145.00 1083.69 45.44 o -9 1 1 190.99 196.51 19.88 o -8 1 1 1184.38 1131.15 41.41 o -7 1 1 499.93 527.55 31.68 o -6 1 1 241.94 233.98 21.63 o -5 1 1 77.04 68.38 4.54 o -4 1 1 8971.42 9431.38 178.25 o -3 1 1 783.58 879.64 19.71 o -2 1 1 12706.69 11815.31 206.40 o -1 1 1 2827.07 2920.18 51.34 o 1 1 1 9491.89 9657.68 150.95 o 2 1 1 21.02 46.41 2.76 o 3 1 1 11746.06 11767.69 215.58 o 4 1 1 5406.76 5792.44 111.01 o 5 1 1 3746.88 3367.70 71.43 o 6 1 1 2806.45 2893.05 69.02 o 7 1 1 2720.04 2726.92 103.93 o 8 1 1 182.59 185.70 17.60 o 9 1 1 2.84 2.98 12.92 o 10 1 1 2207.04 2253.88 86.08 o -10 2 1 1576.34 1539.73 65.69 o -9 2 1 284.96 296.73 23.29 o -8 2 1 1657.26 1529.49 51.56 o -7 2 1 6320.87 5975.00 160.89 o -6 2 1 1276.93 1204.22 44.56 o -5 2 1 7839.91 7593.80 145.00 o -4 2 1 14013.02 14903.43 279.79 o -3 2 1 5744.24 5560.53 98.61 o -2 2 1 3602.01 3823.25 72.07 o -1 2 1 5956.58 5720.95 100.57 o 0 2 1 9170.77 9557.77 179.17 o 1 2 1 20782.57 19317.74 430.07 o 2 2 1 2594.96 2359.36 40.55 o 3 2 1 1433.84 1440.51 31.59 o 4 2 1 6185.64 6392.00 131.37 o 5 2 1 4339.68 4349.32 85.00 o 6 2 1 1681.54 1796.90 56.52 o 7 2 1 4267.94 4210.67 116.81 o 8 2 1 45.37 42.72 13.25 o 9 2 1 1878.39 1764.23 70.59 o 10 2 1 598.15 554.73 39.06 o -10 3 1 528.76 516.20 37.85 o -9 3 1 622.61 602.58 38.34 o -8 3 1 3.73 0.74 11.69 o -7 3 1 263.31 292.09 19.52 o -6 3 1 3051.47 3157.01 88.59 o -5 3 1 1444.43 1554.71 32.90 o -4 3 1 9408.72 9553.18 290.24 o -3 3 1 2926.98 3191.92 75.72 o -2 3 1 858.45 739.60 14.97 o -1 3 1 8647.29 8815.59 179.12 o 0 3 1 4820.73 5142.13 103.97 o 1 3 1 145.60 143.07 6.00 o 2 3 1 95.62 90.99 5.11 o 3 3 1 1311.85 1697.98 36.51 o 4 3 1 465.69 423.44 11.33 o 5 3 1 2658.79 2714.86 54.79 o 6 3 1 1961.46 1952.72 59.62 o 7 3 1 194.02 206.37 16.88 o 8 3 1 12.82 -6.74 13.17 o 9 3 1 17.42 38.41 17.48 o 10 3 1 977.93 994.91 53.82 o -10 4 1 3.27 11.54 18.92 o -9 4 1 1.19 -10.37 15.63 o -8 4 1 1113.06 1039.87 46.91 o -7 4 1 15.52 3.32 10.06 o -6 4 1 569.97 596.33 41.11 o -5 4 1 494.68 490.96 12.71 o -4 4 1 0.16 7.17 3.35 o -3 4 1 8490.52 9139.53 179.26 o -2 4 1 17.14 14.00 3.05 o -1 4 1 1568.58 1634.23 30.59 o 0 4 1 1246.19 1441.96 27.43 o 1 4 1 5877.66 6105.16 116.10 o 2 4 1 2586.55 2749.94 47.22 o 3 4 1 4.73 -1.69 2.79 o 4 4 1 865.47 1144.26 27.54 o 5 4 1 30.60 15.90 5.11 o 6 4 1 60.16 54.70 7.09 o 7 4 1 112.93 82.90 16.55 o 8 4 1 230.11 221.29 22.71 o 9 4 1 151.09 165.13 23.01 o 10 4 1 185.33 232.49 27.92 o -10 5 1 180.53 168.83 25.98 o -9 5 1 221.40 229.41 25.56 o -8 5 1 2156.34 2090.58 77.58 o -7 5 1 535.71 506.63 26.10 o -6 5 1 6188.60 6150.45 163.95 o -5 5 1 380.11 397.46 16.68 o -4 5 1 7312.41 7171.77 149.10 o -3 5 1 547.87 601.31 20.37 o -2 5 1 501.60 391.96 12.40 o -1 5 1 15406.51 14737.51 276.91 o 0 5 1 6879.43 7361.98 130.10 o 1 5 1 758.21 693.85 19.26 o 2 5 1 4.15 12.51 4.46 o 3 5 1 8928.45 9341.89 192.31 o 4 5 1 2877.16 3137.92 63.15 o 5 5 1 2301.27 2128.87 50.02 o 6 5 1 4762.09 4555.11 98.35 o 7 5 1 678.16 662.07 36.76 o 8 5 1 610.42 639.17 37.49 o 9 5 1 107.80 109.06 21.06 o 10 5 1 1276.12 1272.92 59.23 o -10 6 1 213.12 193.05 27.50 o -9 6 1 163.64 110.72 21.58 o -8 6 1 863.08 902.35 43.89 o -7 6 1 1679.11 1670.35 64.29 o -6 6 1 302.26 276.95 17.68 o -5 6 1 6059.83 5874.13 128.35 o -4 6 1 4.07 1.69 4.88 o -3 6 1 5081.81 4827.66 101.42 o -2 6 1 1556.09 1327.97 33.62 o -1 6 1 8317.99 8387.12 190.15 o 0 6 1 47451.01 46521.69 870.96 o 1 6 1 14539.64 14705.60 300.59 o 2 6 1 13700.32 13560.29 277.61 o 3 6 1 91.44 90.43 5.78 o 4 6 1 3588.21 3318.12 66.59 o 5 6 1 5765.14 5315.28 116.24 o 6 6 1 695.89 737.11 24.49 o 7 6 1 2387.03 2390.50 84.94 o 8 6 1 222.77 186.46 22.04 o 9 6 1 1986.02 1984.47 77.08 o 10 6 1 16.85 25.67 20.06 o -10 7 1 103.60 135.02 24.76 o -9 7 1 13.99 29.72 17.34 o -8 7 1 91.40 103.12 19.19 o -7 7 1 2229.95 2224.08 79.95 o -6 7 1 55.35 39.87 20.15 o -5 7 1 775.51 783.67 22.04 o -4 7 1 916.56 929.07 29.32 o -3 7 1 0.16 -0.89 3.91 o -2 7 1 26.96 37.46 4.39 o -1 7 1 531.14 456.99 12.13 o 0 7 1 965.91 970.79 21.88 o 1 7 1 1905.12 1985.73 40.75 o 2 7 1 16.19 7.38 4.75 o 3 7 1 1350.89 1538.28 44.13 o 4 7 1 933.98 965.32 23.21 o 5 7 1 29.84 24.18 7.46 o 6 7 1 418.68 374.91 17.34 o 7 7 1 279.26 230.34 28.24 o 8 7 1 34.51 45.01 16.60 o 9 7 1 6.82 -4.10 16.34 o 10 7 1 44.00 77.63 23.53 o -9 8 1 80.91 81.92 20.62 o -8 8 1 1250.71 1199.58 53.60 o -7 8 1 874.41 752.58 40.54 o -6 8 1 304.48 276.18 23.25 o -5 8 1 2796.75 2681.18 66.84 o -4 8 1 0.49 -1.15 6.42 o -3 8 1 664.14 689.77 22.00 o -2 8 1 59.86 81.56 5.87 o -1 8 1 627.46 596.83 15.34 o 0 8 1 352.85 560.25 14.90 o 1 8 1 15.47 18.43 4.19 o 2 8 1 2849.18 2590.44 57.50 o 3 8 1 619.04 773.11 21.91 o 4 8 1 1273.69 1180.63 33.32 o 5 8 1 341.36 354.20 16.56 o 6 8 1 84.93 72.92 14.44 o 7 8 1 1096.17 1013.17 45.55 o 8 8 1 84.94 106.67 24.56 o 9 8 1 957.79 964.09 50.38 o -9 9 1 94.76 76.43 20.73 o -8 9 1 1495.96 1376.27 59.28 o -7 9 1 142.83 170.37 21.11 o -6 9 1 3337.21 3613.90 119.58 o -5 9 1 25.52 19.59 8.34 o -4 9 1 4703.41 4390.16 104.31 o -3 9 1 684.32 693.81 22.93 o -2 9 1 27.30 47.27 4.30 o -1 9 1 9905.39 10080.44 207.64 o 0 9 1 152.11 118.76 6.99 o 1 9 1 446.92 413.11 12.90 o 2 9 1 2900.95 2863.42 73.06 o 3 9 1 625.47 566.67 18.63 o 4 9 1 705.84 682.15 23.35 o 5 9 1 267.47 272.89 15.23 o 6 9 1 1517.93 1513.75 42.79 o 7 9 1 2884.30 2410.97 145.15 o 8 9 1 3164.97 2843.93 101.06 o 9 9 1 166.68 174.33 25.63 o -9 10 1 247.47 307.58 31.46 o -8 10 1 468.55 430.31 33.84 o -7 10 1 2203.81 2105.18 78.30 o -6 10 1 19.03 5.49 13.13 o -5 10 1 5432.30 5083.81 121.20 o -4 10 1 35.16 17.22 8.16 o -3 10 1 9.87 24.43 8.31 o -2 10 1 2475.66 2509.74 61.57 o -1 10 1 516.31 481.63 19.73 o 0 10 1 7014.62 6615.94 139.09 o 1 10 1 4953.22 5214.92 102.85 o 2 10 1 7053.72 7116.51 165.03 o 3 10 1 23.09 43.93 7.70 o 4 10 1 429.37 376.92 18.10 o 5 10 1 1658.54 1601.04 44.80 o 6 10 1 744.23 719.09 29.09 o 7 10 1 1731.40 1663.38 65.95 o 8 10 1 11.74 15.26 17.05 o 9 10 1 1649.82 1652.25 70.87 o -9 11 1 6.56 -4.03 19.30 o -8 11 1 5.08 -15.63 15.63 o -7 11 1 328.41 211.43 30.48 o -6 11 1 75.14 53.44 16.81 o -5 11 1 29.94 30.07 9.88 o -4 11 1 200.14 155.69 12.82 o -3 11 1 99.91 101.72 10.92 o -2 11 1 868.77 911.45 32.37 o -1 11 1 476.14 525.08 16.00 o 0 11 1 1487.67 1492.62 33.60 o 1 11 1 1221.11 1168.85 27.85 o 2 11 1 984.52 958.77 37.43 o 3 11 1 1226.53 1226.63 35.90 o 4 11 1 296.19 265.28 16.00 o 5 11 1 111.77 129.48 12.59 o 6 11 1 14.32 12.83 14.09 o 7 11 1 414.88 337.06 29.13 o 8 11 1 43.84 19.59 40.69 o 9 11 1 3.23 27.04 19.86 o -8 12 1 1385.04 1323.80 60.02 o -7 12 1 1220.26 1215.66 54.32 o -6 12 1 367.02 337.86 28.63 o -5 12 1 2264.91 2257.30 60.23 o -4 12 1 356.79 398.63 19.92 o -3 12 1 1653.96 1673.82 46.49 o -2 12 1 2477.93 2333.96 68.35 o -1 12 1 850.87 851.97 27.76 o 0 12 1 852.19 848.27 27.76 o 1 12 1 1115.33 1032.61 29.04 o 2 12 1 5871.27 5737.80 135.53 o 3 12 1 541.66 490.62 38.21 o 4 12 1 1691.41 1638.94 46.36 o 5 12 1 916.44 875.83 30.48 o 6 12 1 29.33 45.62 16.37 o 7 12 1 1142.09 1216.30 62.04 o 8 12 1 1.36 13.26 18.71 o -8 13 1 598.95 605.04 49.03 o -7 13 1 693.78 767.11 45.26 o -6 13 1 1776.74 1809.34 70.22 o -5 13 1 28.05 35.83 11.29 o -4 13 1 5475.52 5420.39 129.89 o -3 13 1 58.57 50.65 10.93 o -2 13 1 414.79 417.55 22.84 o -1 13 1 1593.36 1615.46 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