#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:14:57 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180837 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/68/2016873.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_2016873_Fobs loop_ _publ_author_name 'Wang, Xiu-Yan' 'Wang, Jia-Jun' 'Ng, Seik Weng' _publ_section_title ; Influence of nitrogen-containing chelating ligands on the structures of zinc(II) 4,4'-ethylenedibenzoates ; _journal_coeditor_code SK3269 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m401 _journal_page_last m404 _journal_volume 64 _journal_year 2008 _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 98.391 _cell_angle_gamma 90.000 _cell_length_a 13.1521 _cell_length_b 11.9082 _cell_length_c 15.9668 _exptl_crystal_F_000 1184.00 _reflns_d_resolution_high 0.8111 _cod_data_source_file sk3269Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' sad in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 371.41 _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 54448.59 58469.82 1038.98 o 4 0 0 2219.49 1920.18 54.85 o 6 0 0 375.09 530.46 39.44 o 8 0 0 4809.46 4919.79 179.66 o 10 0 0 5649.98 5610.22 147.59 o 12 0 0 1452.29 1354.48 87.36 o 14 0 0 216.67 217.90 105.34 o 16 0 0 160.16 210.68 131.32 o 1 1 0 3751.92 3805.55 59.08 o 2 1 0 305.22 382.84 18.69 o 3 1 0 2341.21 2383.36 52.49 o 4 1 0 579.38 666.65 21.86 o 5 1 0 2029.07 1968.17 36.11 o 6 1 0 2588.19 2739.44 46.33 o 7 1 0 1003.69 916.58 30.67 o 8 1 0 569.21 561.65 27.40 o 9 1 0 1186.97 1178.98 48.18 o 10 1 0 25.95 -8.76 24.97 o 11 1 0 4.65 2.53 27.37 o 12 1 0 1490.81 1323.03 85.32 o 13 1 0 44.23 34.23 63.02 o 14 1 0 572.07 506.71 86.66 o 15 1 0 2.68 -49.06 65.30 o 16 1 0 128.83 268.44 90.20 o 0 2 0 8502.18 8616.29 177.49 o 1 2 0 42.19 3.02 8.36 o 2 2 0 74.04 75.31 10.95 o 3 2 0 2698.52 2452.51 36.84 o 4 2 0 2544.74 2649.54 41.66 o 5 2 0 11.49 8.55 13.00 o 6 2 0 1203.98 1236.49 39.41 o 7 2 0 94.99 167.80 19.68 o 8 2 0 42.42 37.88 17.91 o 9 2 0 494.49 470.19 35.31 o 10 2 0 2596.32 2493.02 124.61 o 11 2 0 59.70 80.92 29.23 o 12 2 0 494.82 499.96 105.26 o 13 2 0 62.34 -21.20 37.33 o 14 2 0 39.62 -56.46 56.46 o 15 2 0 41.64 9.68 66.30 o 1 3 0 809.97 590.91 23.95 o 2 3 0 1885.33 2066.96 33.18 o 3 3 0 3120.62 3032.18 38.81 o 4 3 0 77.08 57.92 12.73 o 5 3 0 4254.37 4113.88 59.28 o 6 3 0 1145.94 1238.83 35.36 o 7 3 0 3903.06 3805.29 63.21 o 8 3 0 723.49 765.06 33.81 o 9 3 0 4625.13 4624.79 77.50 o 10 3 0 144.99 147.71 30.19 o 11 3 0 1536.15 1476.97 74.97 o 12 3 0 54.23 74.69 44.64 o 13 3 0 660.78 709.81 74.11 o 14 3 0 37.91 66.12 46.51 o 15 3 0 130.11 31.83 76.01 o 0 4 0 46.15 44.45 18.28 o 1 4 0 1208.85 1217.64 32.73 o 2 4 0 204.19 292.36 16.14 o 3 4 0 2927.91 2924.89 45.94 o 4 4 0 5719.52 4956.01 80.14 o 5 4 0 363.47 354.04 21.49 o 6 4 0 5654.04 5410.21 75.96 o 7 4 0 2.81 -13.13 16.06 o 8 4 0 3340.29 3474.91 65.80 o 9 4 0 433.45 416.80 31.57 o 10 4 0 899.67 909.36 61.57 o 11 4 0 33.36 72.93 39.23 o 12 4 0 600.07 556.69 59.16 o 13 4 0 39.47 65.49 45.08 o 14 4 0 624.63 669.20 73.04 o 15 4 0 12.79 59.05 49.99 o 1 5 0 113.24 129.91 17.55 o 2 5 0 405.59 431.45 28.43 o 3 5 0 155.58 153.13 24.44 o 4 5 0 499.02 574.19 21.91 o 5 5 0 353.34 351.75 22.26 o 6 5 0 932.91 961.42 34.26 o 7 5 0 1296.05 1245.37 41.04 o 8 5 0 774.54 833.31 58.08 o 9 5 0 299.19 257.15 36.66 o 10 5 0 24.64 81.45 38.51 o 11 5 0 60.78 43.88 42.32 o 12 5 0 425.09 478.93 57.07 o 13 5 0 60.36 28.15 44.58 o 14 5 0 130.96 105.97 52.78 o 15 5 0 96.42 70.76 55.16 o 0 6 0 9239.11 8453.15 158.65 o 1 6 0 163.20 134.83 20.37 o 2 6 0 2692.90 2455.54 44.87 o 3 6 0 41.10 60.00 16.41 o 4 6 0 5124.82 5153.42 65.02 o 5 6 0 567.05 496.00 26.83 o 6 6 0 633.09 605.67 31.93 o 7 6 0 4.78 11.44 19.97 o 8 6 0 1526.53 1643.00 76.65 o 9 6 0 9.60 1.30 29.03 o 10 6 0 525.61 585.36 45.81 o 11 6 0 190.42 149.70 85.46 o 12 6 0 840.11 887.42 69.95 o 13 6 0 94.71 63.35 48.21 o 14 6 0 57.47 89.33 53.03 o 1 7 0 6045.72 5422.02 88.53 o 2 7 0 513.10 557.02 46.24 o 3 7 0 4739.29 4755.86 70.26 o 4 7 0 148.03 137.96 19.46 o 5 7 0 1040.62 1006.71 38.19 o 6 7 0 13.29 51.98 19.74 o 7 7 0 1178.53 1138.80 59.68 o 8 7 0 33.92 8.34 34.31 o 9 7 0 1426.66 1442.78 69.91 o 10 7 0 0.15 22.17 34.82 o 11 7 0 1775.42 1974.47 237.38 o 12 7 0 2.96 0.94 59.16 o 13 7 0 406.79 489.23 81.57 o 14 7 0 6.64 -43.29 59.16 o 0 8 0 1516.34 1361.82 69.30 o 1 8 0 206.35 128.94 35.47 o 2 8 0 678.06 676.95 37.97 o 3 8 0 249.93 162.74 33.65 o 4 8 0 5.41 4.70 21.30 o 5 8 0 37.46 5.88 22.47 o 6 8 0 333.68 367.01 32.94 o 7 8 0 37.94 39.12 57.00 o 8 8 0 93.97 70.56 36.84 o 9 8 0 177.85 181.45 42.76 o 10 8 0 826.03 784.48 61.86 o 11 8 0 129.63 208.53 62.25 o 12 8 0 64.84 43.20 74.32 o 13 8 0 280.24 255.54 71.91 o 1 9 0 778.42 742.24 42.68 o 2 9 0 474.91 452.65 31.22 o 3 9 0 92.62 64.06 26.69 o 4 9 0 76.81 43.28 25.68 o 5 9 0 1029.22 1041.84 48.84 o 6 9 0 13.80 -23.09 54.83 o 7 9 0 602.30 670.79 156.57 o 8 9 0 314.56 302.02 58.61 o 9 9 0 582.31 565.84 91.63 o 10 9 0 48.03 -6.58 49.06 o 11 9 0 110.55 102.59 54.05 o 12 9 0 137.49 37.52 80.81 o 0 10 0 3807.32 3559.72 118.31 o 1 10 0 47.85 45.15 29.37 o 2 10 0 426.74 386.25 46.73 o 3 10 0 43.67 17.33 26.06 o 4 10 0 772.59 788.75 52.90 o 5 10 0 147.69 151.80 36.91 o 6 10 0 118.90 138.70 52.01 o 7 10 0 1506.49 1418.71 94.18 o 8 10 0 15.59 12.48 48.85 o 9 10 0 221.69 160.02 57.11 o 10 10 0 695.66 660.51 140.69 o 11 10 0 1.14 36.76 55.55 o 1 11 0 753.75 715.98 51.31 o 2 11 0 48.53 34.29 29.32 o 3 11 0 372.69 413.66 39.98 o 4 11 0 20.72 -7.79 34.19 o 5 11 0 1283.29 1243.10 92.70 o 6 11 0 5.38 6.80 49.42 o 7 11 0 2391.95 2697.01 173.16 o 8 11 0 252.86 291.15 219.34 o 9 11 0 486.68 414.99 71.89 o 10 11 0 0.44 -51.93 97.40 o 0 12 0 1343.60 1193.73 84.67 o 1 12 0 88.18 71.54 43.11 o 2 12 0 26.96 8.34 30.85 o 3 12 0 0.54 -3.25 36.09 o 4 12 0 10.58 -1.47 57.47 o 5 12 0 101.49 89.39 56.09 o 6 12 0 1.84 -49.72 49.89 o 7 12 0 701.15 606.96 81.61 o 8 12 0 5.36 -49.34 79.37 o 9 12 0 1.01 -41.29 54.58 o 1 13 0 76.47 56.44 34.79 o 2 13 0 33.36 70.88 42.06 o 3 13 0 235.47 203.58 49.31 o 4 13 0 12.00 34.05 41.39 o 5 13 0 376.58 471.17 77.03 o 6 13 0 35.45 37.08 90.19 o 7 13 0 153.41 204.53 70.38 o 0 14 0 354.05 261.21 190.48 o 1 14 0 24.40 32.69 43.52 o 2 14 0 404.93 541.45 62.14 o 3 14 0 5.76 -8.54 45.45 o 4 14 0 226.36 224.02 86.13 o -15 0 1 381.33 321.79 122.66 o -13 0 1 1026.89 1202.04 142.86 o -11 0 1 5088.91 4809.08 233.77 o -9 0 1 731.11 801.46 57.55 o -7 0 1 3750.02 3946.69 145.75 o -5 0 1 256.99 250.78 25.29 o -3 0 1 14926.63 14724.51 209.60 o -1 0 1 767.55 810.98 23.09 o 1 0 1 6309.31 6590.28 134.20 o 3 0 1 169.85 181.51 21.36 o 5 0 1 3003.81 3332.49 172.44 o 7 0 1 4250.51 4585.70 115.24 o 9 0 1 220.07 174.23 51.95 o 11 0 1 918.94 699.51 67.25 o 13 0 1 452.82 530.00 68.65 o 15 0 1 427.78 395.39 126.99 o -16 1 1 111.48 129.85 84.42 o -15 1 1 14.27 -5.02 116.88 o -14 1 1 396.80 381.21 148.63 o -13 1 1 419.71 304.73 80.09 o -12 1 1 424.30 448.68 58.14 o -11 1 1 3236.93 3181.23 108.93 o -10 1 1 422.66 463.85 42.05 o -9 1 1 2853.31 2818.46 66.90 o -8 1 1 764.26 696.03 32.95 o -7 1 1 1014.60 806.71 28.89 o -6 1 1 549.32 632.18 36.12 o -5 1 1 3555.82 3274.12 49.34 o -4 1 1 452.54 481.61 17.94 o -3 1 1 93.79 103.77 10.53 o -2 1 1 12801.08 12258.48 208.52 o -1 1 1 11437.85 11902.32 164.24 o 0 1 1 4175.81 4127.63 62.75 o 1 1 1 38699.95 42194.14 535.18 o 2 1 1 5421.70 5672.67 76.65 o 3 1 1 579.00 547.19 21.83 o 4 1 1 5094.51 5043.20 71.98 o 5 1 1 231.23 323.42 25.09 o 6 1 1 2052.75 2355.95 43.80 o 7 1 1 101.08 32.90 14.52 o 8 1 1 284.69 214.01 26.72 o 9 1 1 5541.71 5299.30 117.62 o 10 1 1 11.12 -28.74 28.74 o 11 1 1 3076.88 3029.00 102.09 o 12 1 1 9.99 11.12 30.96 o 13 1 1 20.87 -6.90 39.89 o 14 1 1 0.47 68.17 66.69 o 15 1 1 457.18 268.67 83.65 o -15 2 1 5.13 -64.19 64.19 o -14 2 1 144.65 177.18 86.58 o -13 2 1 155.62 124.44 56.04 o -12 2 1 2916.89 2930.56 104.37 o -11 2 1 121.36 103.27 37.74 o -10 2 1 1517.20 1528.47 55.19 o -9 2 1 1107.15 1183.75 61.23 o -8 2 1 311.15 240.52 22.31 o -7 2 1 4482.68 4798.51 69.22 o -6 2 1 2064.28 2133.41 41.54 o -5 2 1 3621.17 3768.41 52.85 o -4 2 1 1856.94 1653.69 31.19 o -3 2 1 1272.46 1297.22 25.38 o -2 2 1 31695.02 30123.97 321.42 o -1 2 1 356.40 337.14 21.66 o 0 2 1 10667.99 10409.37 121.89 o 1 2 1 2832.47 2860.68 46.91 o 2 2 1 3609.92 3845.07 46.92 o 3 2 1 752.75 817.83 23.36 o 4 2 1 2877.71 2846.52 44.64 o 5 2 1 1102.82 1191.76 40.21 o 6 2 1 5102.33 4554.41 85.40 o 7 2 1 111.56 131.86 18.83 o 8 2 1 5599.58 5636.51 84.87 o 9 2 1 11.59 11.81 24.80 o 10 2 1 6630.34 6834.01 140.38 o 11 2 1 1.01 -38.23 38.23 o 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1 49.47 78.58 42.33 o -11 5 1 319.51 425.66 51.13 o -10 5 1 304.42 324.45 40.82 o -9 5 1 1976.45 1984.91 64.36 o -8 5 1 506.11 434.75 36.60 o -7 5 1 1564.37 1505.50 43.17 o -6 5 1 0.07 -6.52 14.97 o -5 5 1 4888.84 4583.02 66.34 o -4 5 1 884.49 1062.52 27.62 o -3 5 1 18182.42 18262.40 156.42 o -2 5 1 1162.20 1067.79 30.02 o -1 5 1 9259.81 8690.69 117.86 o 0 5 1 536.09 458.64 24.33 o 1 5 1 3943.25 3496.79 60.42 o 2 5 1 713.58 736.23 25.13 o 3 5 1 1654.02 1538.34 39.40 o 4 5 1 1911.48 1962.20 37.10 o 5 5 1 7792.00 7835.04 86.17 o 6 5 1 25.27 37.22 15.07 o 7 5 1 9049.34 8986.76 114.53 o 8 5 1 19.96 41.50 21.71 o 9 5 1 1099.20 1076.53 75.18 o 10 5 1 0.95 0.40 35.91 o 11 5 1 1200.97 1265.68 74.19 o 12 5 1 55.52 79.07 45.31 o 13 5 1 306.36 360.04 58.30 o 14 5 1 25.41 11.13 48.19 o -14 6 1 2.49 -43.49 45.65 o -13 6 1 255.32 357.58 58.22 o -12 6 1 79.92 80.66 48.94 o -11 6 1 544.22 509.69 56.95 o -10 6 1 535.39 577.66 47.20 o -9 6 1 10.38 -15.36 28.58 o -8 6 1 382.22 389.08 37.53 o -7 6 1 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