#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:30:32 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181245 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/23/2232385.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_2232385_Fobs loop_ _publ_author_name 'Luo, Feihua' 'Yang, Li' 'Zhang, Ping' 'Liu, Dan' _publ_section_title ; catena-Poly[[zinc-\m-[2-(2-{[2-(2-hydroxybenzoyl)hydrazinylidene]methyl}phenoxy)acetato(2--)]] monohydrate] ; _journal_coeditor_code LH5346 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1608 _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 106.620 _cell_angle_gamma 90.000 _cell_length_a 14.7300 _cell_length_b 5.4063 _cell_length_c 20.9830 _exptl_crystal_F_000 808.00 _reflns_d_resolution_high 0.8107 _cod_data_source_file lh5346Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' I P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 204.78 _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 2 0 0 8265.08 7959.70 591.56 o 3 0 0 1332.12 1540.71 94.43 o 4 0 0 2131.63 1915.27 41.54 o 5 0 0 5041.64 5383.01 220.73 o 6 0 0 4.74 3.60 2.41 o 7 0 0 8112.37 8865.85 282.08 o 8 0 0 1207.31 1085.24 35.10 o 9 0 0 79.12 69.53 14.26 o 10 0 0 1551.34 1430.64 40.37 o 11 0 0 2580.76 2550.04 56.67 o 12 0 0 3190.71 3275.42 67.69 o 13 0 0 1015.18 995.93 59.64 o 14 0 0 282.16 252.75 36.50 o 15 0 0 544.34 594.35 50.74 o 16 0 0 1165.50 1037.47 69.43 o 17 0 0 65.08 93.15 26.96 o 1 1 0 61.49 53.63 3.20 o 2 1 0 2667.44 2826.99 105.73 o 3 1 0 94.72 118.65 7.97 o 4 1 0 198.89 195.04 11.13 o 5 1 0 1683.82 1833.17 106.08 o 6 1 0 1176.48 1160.03 28.81 o 7 1 0 1818.18 1946.68 68.56 o 8 1 0 10.92 15.14 3.63 o 9 1 0 1.04 9.33 3.39 o 10 1 0 150.04 149.20 10.45 o 11 1 0 564.19 543.70 23.00 o 12 1 0 14.74 18.51 7.04 o 13 1 0 547.95 542.92 25.38 o 14 1 0 342.04 331.09 20.73 o 15 1 0 13.43 18.80 10.85 o 16 1 0 25.97 13.31 15.56 o 17 1 0 103.62 103.62 30.73 o 0 2 0 112.05 116.17 10.23 o 1 2 0 481.52 468.42 11.52 o 2 2 0 140.78 142.62 5.88 o 3 2 0 7036.41 7346.34 231.44 o 4 2 0 4648.10 5018.56 251.03 o 5 2 0 2242.95 2317.12 124.99 o 6 2 0 147.57 185.32 14.36 o 7 2 0 1230.64 1247.06 90.37 o 8 2 0 2422.30 2625.02 214.18 o 9 2 0 2512.81 2449.18 243.17 o 10 2 0 919.42 850.53 53.80 o 11 2 0 51.29 66.63 10.62 o 12 2 0 875.89 817.74 30.96 o 13 2 0 680.02 593.33 55.38 o 14 2 0 79.02 89.11 17.53 o 15 2 0 270.06 235.06 27.87 o 16 2 0 571.37 537.50 36.65 o 1 3 0 2166.21 2233.63 57.93 o 2 3 0 4378.19 4408.17 150.39 o 3 3 0 29.73 23.67 3.81 o 4 3 0 221.15 265.72 23.38 o 5 3 0 21.79 12.57 3.19 o 6 3 0 1565.76 1497.45 91.04 o 7 3 0 2645.54 2748.87 230.02 o 8 3 0 35.17 37.44 6.35 o 9 3 0 201.84 239.88 27.65 o 10 3 0 152.28 156.57 21.67 o 11 3 0 3.88 10.56 8.12 o 12 3 0 1.94 5.56 8.49 o 13 3 0 110.45 130.06 21.37 o 14 3 0 670.61 656.04 60.25 o 15 3 0 89.25 110.01 20.19 o 0 4 0 367.41 346.40 25.03 o 1 4 0 206.35 203.67 11.31 o 2 4 0 13.34 15.47 3.86 o 3 4 0 329.83 306.41 12.34 o 4 4 0 915.34 897.68 59.41 o 5 4 0 385.20 374.97 22.51 o 6 4 0 94.37 102.36 11.27 o 7 4 0 241.69 240.62 19.28 o 8 4 0 126.18 106.01 15.07 o 9 4 0 372.40 342.02 22.49 o 10 4 0 13.90 17.61 8.40 o 11 4 0 369.72 316.39 29.73 o 12 4 0 29.44 18.53 11.86 o 13 4 0 79.58 83.64 18.05 o 1 5 0 757.57 849.82 29.85 o 2 5 0 754.95 701.97 59.05 o 3 5 0 531.94 503.26 24.25 o 4 5 0 85.60 78.64 19.35 o 5 5 0 33.78 38.35 10.09 o 6 5 0 704.98 699.44 41.20 o 7 5 0 368.61 365.96 23.91 o 8 5 0 70.91 58.18 11.57 o 9 5 0 441.98 456.74 27.88 o 10 5 0 380.68 393.02 26.80 o 11 5 0 186.19 198.51 28.00 o 1 6 0 1.04 0.00 10.96 o 2 6 0 9.73 26.84 9.47 o 3 6 0 89.21 86.91 14.14 o 4 6 0 18.29 27.05 9.43 o 5 6 0 53.44 56.43 11.94 o 6 6 0 0.09 5.48 7.29 o 7 6 0 6.51 6.01 7.55 o -17 1 1 531.90 504.47 52.25 o -16 1 1 109.84 129.31 21.66 o -15 1 1 424.20 416.65 30.69 o -14 1 1 1033.04 976.97 35.03 o -13 1 1 988.63 957.08 33.30 o -12 1 1 197.83 199.73 16.43 o -11 1 1 958.59 978.53 49.31 o -10 1 1 3444.98 3631.84 118.79 o -9 1 1 4650.07 5010.97 109.78 o -8 1 1 68.70 84.25 6.78 o -7 1 1 1398.57 1472.21 35.43 o -6 1 1 5636.05 5731.70 318.96 o -5 1 1 2138.35 2513.36 122.10 o -4 1 1 427.87 456.25 31.14 o -3 1 1 3605.13 3846.26 212.84 o -2 1 1 9328.32 8859.20 213.96 o -1 1 1 6250.82 6167.67 145.01 o 0 1 1 65.79 66.97 3.10 o 1 1 1 3061.07 3087.31 152.89 o 2 1 1 29651.13 27836.49 986.98 o 3 1 1 14144.27 15872.03 769.70 o 4 1 1 2227.53 2730.58 177.34 o 5 1 1 1021.60 1077.11 48.61 o 6 1 1 14252.73 14121.33 592.71 o 7 1 1 1296.73 1230.17 45.40 o 8 1 1 73.68 82.27 7.56 o 9 1 1 2032.79 2081.77 74.48 o 10 1 1 2850.85 2852.10 93.23 o 11 1 1 383.08 358.95 18.89 o 12 1 1 16.90 19.04 6.92 o 13 1 1 59.32 63.58 10.99 o 14 1 1 654.50 611.26 28.23 o 15 1 1 920.23 818.80 41.82 o 16 1 1 10.64 33.71 18.40 o 17 1 1 180.78 194.92 38.41 o -16 2 1 156.21 188.13 26.12 o -15 2 1 329.12 308.15 28.94 o -14 2 1 114.80 114.35 19.10 o -13 2 1 35.04 36.94 9.19 o -12 2 1 93.73 103.97 13.70 o -11 2 1 1294.56 1258.22 82.95 o -10 2 1 19.96 15.44 6.01 o -9 2 1 855.96 914.77 86.13 o -8 2 1 2280.55 2431.18 205.45 o -7 2 1 495.89 537.59 25.43 o -6 2 1 44.41 57.56 4.41 o -5 2 1 1725.07 1862.14 103.15 o -4 2 1 6074.68 6441.04 214.61 o -3 2 1 357.02 323.10 10.29 o -2 2 1 383.60 358.90 9.16 o -1 2 1 1140.15 1017.97 25.66 o 0 2 1 7.08 8.04 1.93 o 1 2 1 168.89 200.06 8.58 o 2 2 1 716.23 717.06 30.36 o 3 2 1 1617.43 1706.74 91.97 o 4 2 1 4872.75 5550.20 254.99 o 5 2 1 2500.41 2769.50 165.82 o 6 2 1 240.37 240.60 17.12 o 7 2 1 333.20 361.07 24.79 o 8 2 1 3016.35 3430.35 267.74 o 9 2 1 35.68 35.51 8.10 o 10 2 1 200.09 184.47 15.27 o 11 2 1 253.20 250.60 17.38 o 12 2 1 15.43 28.97 10.09 o 13 2 1 221.61 238.02 26.64 o 14 2 1 42.80 49.81 19.42 o 15 2 1 346.06 275.04 30.28 o 16 2 1 162.99 180.76 25.98 o -15 3 1 105.56 116.89 36.89 o -14 3 1 327.31 358.24 32.16 o -13 3 1 192.70 195.50 25.87 o -12 3 1 436.50 353.19 36.35 o -11 3 1 1033.41 913.79 54.69 o -10 3 1 2294.52 2470.59 242.97 o -9 3 1 144.34 173.55 16.20 o -8 3 1 109.56 135.06 12.52 o -7 3 1 761.99 743.80 55.11 o -6 3 1 504.97 501.99 36.15 o -5 3 1 2795.75 2851.05 95.82 o -4 3 1 3.34 10.92 3.03 o -3 3 1 939.79 891.28 37.88 o -2 3 1 257.34 234.63 9.32 o -1 3 1 1327.53 1365.64 59.27 o 0 3 1 113.18 139.23 8.08 o 1 3 1 28.97 34.04 4.99 o 2 3 1 15.58 16.18 3.48 o 3 3 1 70.73 63.41 5.91 o 4 3 1 1931.37 2164.12 64.55 o 5 3 1 1657.74 1683.55 85.62 o 6 3 1 1950.11 2037.99 110.67 o 7 3 1 1295.97 1413.14 116.81 o 8 3 1 238.98 247.02 23.69 o 9 3 1 71.66 63.18 13.41 o 10 3 1 497.44 417.33 42.27 o 11 3 1 1853.20 1748.24 93.03 o 12 3 1 36.12 41.09 13.06 o 13 3 1 233.47 202.38 26.39 o 14 3 1 289.52 273.64 31.29 o 15 3 1 167.63 183.11 26.53 o -14 4 1 17.16 23.19 21.11 o -13 4 1 230.26 208.01 28.51 o -12 4 1 573.56 544.10 36.96 o -11 4 1 73.09 74.29 14.28 o -10 4 1 220.63 188.93 20.05 o -9 4 1 15.23 9.72 6.82 o -8 4 1 191.78 211.42 19.85 o -7 4 1 164.95 190.83 14.73 o -6 4 1 33.17 37.45 7.07 o -5 4 1 365.13 361.92 35.52 o -4 4 1 945.35 887.25 48.55 o -3 4 1 778.38 729.66 26.56 o -2 4 1 14.18 15.97 3.99 o -1 4 1 658.76 641.25 27.36 o 0 4 1 3088.55 3046.57 106.68 o 1 4 1 2857.54 2828.38 112.40 o 2 4 1 478.47 457.19 16.46 o 3 4 1 562.23 582.63 32.27 o 4 4 1 950.30 933.60 47.63 o 5 4 1 561.96 588.02 42.69 o 6 4 1 274.61 278.27 18.66 o 7 4 1 67.90 76.92 12.50 o 8 4 1 789.67 728.90 31.73 o 9 4 1 544.21 526.29 33.14 o 10 4 1 150.94 140.83 21.79 o 11 4 1 62.75 64.39 16.14 o 12 4 1 293.90 307.47 32.70 o 13 4 1 523.40 475.24 58.86 o -11 5 1 14.08 10.53 8.18 o -10 5 1 11.14 11.42 7.56 o -9 5 1 30.72 41.23 10.45 o -8 5 1 1.33 6.48 6.55 o -7 5 1 9.24 20.36 7.23 o -6 5 1 198.44 195.56 20.07 o -5 5 1 217.40 228.00 24.98 o -4 5 1 2.33 9.63 6.93 o -3 5 1 13.26 16.70 6.38 o -2 5 1 104.50 104.39 11.70 o -1 5 1 343.97 356.57 19.30 o 0 5 1 0.44 9.39 5.18 o 1 5 1 37.07 37.16 8.50 o 2 5 1 252.22 257.89 14.78 o 3 5 1 67.29 82.97 12.74 o 4 5 1 88.41 97.18 14.14 o 5 5 1 237.34 232.49 21.17 o 6 5 1 115.78 113.79 16.13 o 7 5 1 0.96 0.00 5.74 o 8 5 1 3.74 6.88 7.16 o 9 5 1 23.31 29.97 9.13 o 10 5 1 58.09 45.10 13.84 o 11 5 1 0.80 7.78 8.69 o -7 6 1 139.79 156.53 20.20 o -6 6 1 75.21 79.81 14.29 o -5 6 1 2.84 6.35 9.75 o -4 6 1 466.92 478.76 33.05 o -3 6 1 847.90 910.16 64.63 o -2 6 1 14.93 29.31 16.19 o -1 6 1 660.91 694.55 38.12 o 1 6 1 23.77 44.98 10.51 o 2 6 1 51.88 64.59 12.10 o 3 6 1 168.62 190.87 20.49 o 4 6 1 387.93 430.84 37.92 o 5 6 1 72.31 78.10 16.67 o 6 6 1 1.33 14.84 8.00 o 7 6 1 73.77 110.84 17.13 o -17 0 2 220.91 230.93 40.75 o -16 0 2 1995.20 1762.44 90.85 o -15 0 2 2455.16 2261.68 98.29 o -14 0 2 183.53 186.26 33.51 o -13 0 2 536.68 535.88 43.69 o -12 0 2 2772.84 2890.25 61.66 o -11 0 2 3248.06 3171.62 61.30 o -10 0 2 649.48 607.71 25.50 o -9 0 2 74.73 58.07 9.15 o -8 0 2 214.00 126.06 11.06 o -7 0 2 14103.58 14570.89 1029.00 o -6 0 2 3668.80 3804.76 253.73 o -5 0 2 23586.22 24220.86 955.58 o -4 0 2 1415.58 1593.13 50.70 o -3 0 2 10206.16 11441.48 84.05 o -2 0 2 1631.17 1941.36 33.17 o -1 0 2 5679.55 5844.30 669.89 o 0 0 2 41934.95 26016.04 295.75 o 1 0 2 16008.03 12998.97 94.62 o 2 0 2 1196.94 1286.97 36.38 o 3 0 2 88.79 81.00 5.79 o 4 0 2 12413.44 12494.26 89.46 o 5 0 2 3101.24 3180.59 44.15 o 6 0 2 929.14 934.82 26.15 o 7 0 2 3300.97 3385.14 89.88 o 8 0 2 5135.65 5501.81 139.34 o 9 0 2 2541.99 2455.02 72.24 o 10 0 2 5.09 14.43 11.62 o 11 0 2 1302.87 1329.80 42.52 o 12 0 2 2971.24 3085.37 240.10 o 13 0 2 618.71 667.62 62.36 o 14 0 2 25.72 34.69 16.73 o 15 0 2 3.94 7.78 12.48 o 16 0 2 203.48 239.00 39.39 o -17 1 2 196.77 224.03 40.73 o -16 1 2 13.95 18.41 10.69 o -15 1 2 68.94 82.38 17.34 o -14 1 2 533.40 559.75 31.69 o -13 1 2 895.39 879.70 31.87 o -12 1 2 44.17 58.10 9.81 o -11 1 2 0.83 7.64 5.01 o -10 1 2 403.30 350.69 17.99 o -9 1 2 629.61 644.66 15.64 o -8 1 2 353.07 347.52 10.71 o -7 1 2 2599.44 2995.32 124.97 o -6 1 2 852.43 920.71 43.56 o -5 1 2 258.39 231.44 10.82 o -4 1 2 2310.49 2802.61 239.74 o -3 1 2 4495.21 5134.05 190.89 o -2 1 2 3477.01 3799.00 71.45 o -1 1 2 1804.11 1896.07 47.62 o 0 1 2 1564.47 1562.87 54.97 o 1 1 2 738.42 699.15 30.75 o 2 1 2 332.64 339.82 22.43 o 3 1 2 4971.71 6507.48 473.10 o 4 1 2 208.28 224.35 10.16 o 5 1 2 722.28 765.94 25.80 o 6 1 2 251.60 254.05 10.06 o 7 1 2 178.27 199.28 10.70 o 8 1 2 408.13 410.22 14.33 o 9 1 2 3.30 3.27 2.82 o 10 1 2 870.04 916.43 43.09 o 11 1 2 199.93 224.39 13.73 o 12 1 2 0.69 5.40 5.31 o 13 1 2 305.54 290.83 19.80 o 14 1 2 59.16 69.46 15.02 o 15 1 2 1.43 6.22 8.46 o 16 1 2 28.89 38.36 17.91 o -16 2 2 254.09 300.68 29.02 o -15 2 2 520.32 445.46 47.31 o -14 2 2 107.25 110.13 15.21 o -13 2 2 276.72 279.99 20.03 o -12 2 2 430.39 409.64 22.03 o -11 2 2 475.34 497.34 30.39 o -10 2 2 586.65 587.67 57.21 o -9 2 2 1070.57 1139.30 92.49 o -8 2 2 6295.02 6834.89 514.05 o -7 2 2 3683.45 4139.86 417.65 o -6 2 2 1266.74 1420.28 65.44 o -5 2 2 1377.57 1413.26 61.25 o -4 2 2 3202.82 3160.75 123.26 o -3 2 2 277.14 247.80 10.35 o -2 2 2 740.21 794.35 24.02 o -1 2 2 752.10 658.87 19.07 o 0 2 2 3963.39 3622.72 93.99 o 1 2 2 990.01 813.19 30.87 o 2 2 2 420.74 518.09 17.35 o 3 2 2 155.07 156.72 8.42 o 4 2 2 2665.03 2882.70 169.27 o 5 2 2 6167.37 7112.50 393.00 o 6 2 2 1819.87 2228.19 184.63 o 7 2 2 185.09 178.68 19.68 o 8 2 2 1672.84 1806.61 115.87 o 9 2 2 2010.33 2031.78 161.68 o 10 2 2 2017.72 1886.01 112.68 o 11 2 2 299.71 279.86 23.08 o 12 2 2 1564.63 1385.56 52.32 o 13 2 2 565.42 510.24 58.98 o 14 2 2 27.10 36.49 11.83 o 15 2 2 115.89 121.37 21.33 o 16 2 2 428.30 464.77 34.64 o -15 3 2 62.51 77.96 17.38 o -14 3 2 924.30 822.55 51.84 o -13 3 2 601.59 549.92 42.00 o -12 3 2 285.09 277.79 23.19 o -11 3 2 7.16 7.06 4.74 o -10 3 2 8.74 17.98 5.85 o -9 3 2 1417.07 1530.71 131.74 o -8 3 2 811.28 780.80 76.62 o -7 3 2 859.65 943.52 102.72 o -6 3 2 860.23 925.26 65.46 o -5 3 2 89.38 96.43 6.81 o -4 3 2 1443.01 1600.31 46.83 o -3 3 2 49.66 60.30 5.79 o -2 3 2 2605.96 2599.95 98.14 o -1 3 2 1542.22 1465.69 43.39 o 0 3 2 3.15 1.45 2.18 o 1 3 2 405.14 361.88 12.62 o 2 3 2 2044.43 1847.95 41.84 o 3 3 2 1948.29 1833.28 52.37 o 4 3 2 176.55 169.88 7.92 o 5 3 2 834.77 929.61 41.22 o 6 3 2 2383.26 2686.69 171.66 o 7 3 2 2619.75 2475.41 155.35 o 8 3 2 526.26 500.75 37.65 o 9 3 2 12.85 4.33 6.45 o 10 3 2 134.26 145.84 21.26 o 11 3 2 363.21 356.63 27.95 o 12 3 2 21.32 11.48 8.96 o 13 3 2 168.64 165.46 24.39 o 14 3 2 250.01 240.40 30.15 o 15 3 2 53.34 71.49 23.58 o -14 4 2 14.61 13.65 9.73 o -13 4 2 28.19 26.78 11.25 o -12 4 2 382.48 381.73 25.29 o -11 4 2 366.67 321.98 24.94 o -10 4 2 6.94 6.28 6.27 o -9 4 2 95.54 110.85 15.61 o -8 4 2 125.02 123.00 13.26 o -7 4 2 120.71 141.86 16.33 o -6 4 2 0.33 2.41 4.10 o -5 4 2 715.56 704.61 24.93 o -4 4 2 1543.29 1496.61 71.08 o -3 4 2 657.39 640.40 37.80 o -2 4 2 91.68 110.53 9.04 o -1 4 2 33.15 28.78 5.37 o 0 4 2 45.44 38.11 6.21 o 1 4 2 500.01 489.06 17.29 o 2 4 2 307.57 295.17 11.24 o 3 4 2 68.29 76.14 7.05 o 4 4 2 716.52 654.17 43.75 o 5 4 2 65.53 66.54 11.42 o 6 4 2 129.43 120.05 14.98 o 7 4 2 78.72 57.43 11.27 o 8 4 2 177.64 198.06 20.34 o 9 4 2 438.16 379.34 29.34 o 10 4 2 103.42 106.06 19.61 o 11 4 2 293.06 295.60 31.91 o 12 4 2 32.57 23.02 12.28 o 13 4 2 39.74 51.84 14.66 o -11 5 2 127.79 147.13 19.42 o -10 5 2 365.71 375.35 25.85 o -9 5 2 324.02 341.51 25.00 o -8 5 2 63.50 49.58 11.10 o -7 5 2 51.75 64.63 12.40 o -6 5 2 450.83 420.17 29.88 o -5 5 2 251.61 274.87 38.50 o -4 5 2 6.89 7.21 4.63 o -3 5 2 278.51 299.63 24.72 o -2 5 2 368.56 368.13 17.70 o -1 5 2 758.09 746.32 44.38 o 0 5 2 643.27 688.33 27.27 o 1 5 2 302.71 311.82 16.46 o 2 5 2 1332.14 1358.62 57.21 o 3 5 2 1159.15 1157.53 58.05 o 4 5 2 99.75 115.53 15.61 o 5 5 2 180.58 204.67 20.19 o 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