#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/02/2230211.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_2230211_Fobs loop_ _publ_author_name 'Huang, Jin-Feng' 'Zheng, Jian-You' 'Dai, Yu-Mei' _publ_section_title ; trans-Bis(2-acetamido-5-methylbenzoato-\kO^1^)tetraaquazinc ; _journal_coeditor_code ZS2102 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m542 _journal_volume 67 _journal_year 2011 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 107.600 _cell_angle_gamma 90.000 _cell_length_a 19.3000 _cell_length_b 9.3000 _cell_length_c 13.3000 _exptl_crystal_F_000 1088.00 _reflns_d_resolution_high 0.8240 _[local]_cod_data_source_file zs2102Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' a in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 414.62 _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, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 4 0 0 30.68 300.05 13.35 o 6 0 0 12472.99 17957.36 81.28 o 8 0 0 4755.22 4070.45 49.02 o 10 0 0 18303.79 18963.62 162.72 o 12 0 0 8426.88 9381.02 136.93 o 14 0 0 1297.23 1337.89 39.18 o 16 0 0 441.95 423.12 29.78 o 18 0 0 138.80 141.16 48.29 o 20 0 0 3109.64 2905.82 140.29 o 3 1 0 44076.18 43586.26 226.17 o 5 1 0 5926.50 5016.54 29.89 o 7 1 0 476.25 203.12 8.89 o 9 1 0 3472.75 3024.86 33.76 o 11 1 0 11087.46 11565.47 72.21 o 13 1 0 7470.68 7528.07 57.90 o 15 1 0 2357.53 2303.13 38.87 o 17 1 0 93.72 104.32 9.96 o 19 1 0 8.03 29.45 10.15 o 21 1 0 198.15 194.44 30.17 o 0 2 0 41743.71 37388.45 247.77 o 2 2 0 16745.70 15459.10 52.08 o 4 2 0 10468.02 9557.74 57.98 o 6 2 0 724.63 1690.68 28.29 o 8 2 0 7286.33 7090.35 42.74 o 10 2 0 5184.64 5109.58 41.49 o 12 2 0 6258.39 6548.69 55.37 o 14 2 0 1491.71 1431.96 28.85 o 16 2 0 1980.16 1925.37 35.04 o 18 2 0 1233.97 1321.10 36.42 o 20 2 0 802.55 778.86 77.01 o 1 3 0 926.56 1713.25 24.04 o 3 3 0 1568.31 751.41 19.44 o 5 3 0 3218.42 2616.28 32.12 o 7 3 0 31184.04 34861.15 255.99 o 9 3 0 5692.05 4981.48 60.20 o 11 3 0 2161.35 2042.22 42.20 o 13 3 0 2380.41 2146.94 44.48 o 15 3 0 697.50 700.61 28.78 o 17 3 0 2930.58 2974.64 61.60 o 19 3 0 564.40 581.43 49.59 o 21 3 0 764.03 879.40 72.62 o 0 4 0 423.94 1114.68 33.61 o 2 4 0 80.29 6.15 7.67 o 4 4 0 18949.46 18135.25 94.11 o 6 4 0 15831.84 16758.15 144.60 o 8 4 0 1598.11 1165.30 33.77 o 10 4 0 1942.76 2219.89 47.27 o 12 4 0 930.43 866.20 32.73 o 14 4 0 2246.41 2264.69 60.71 o 16 4 0 1556.32 1567.57 47.46 o 18 4 0 620.12 655.71 66.02 o 20 4 0 2400.50 2243.97 134.07 o 1 5 0 718.75 318.85 16.98 o 3 5 0 4347.83 4154.97 49.09 o 5 5 0 6909.10 6762.95 64.76 o 7 5 0 18599.73 20555.48 172.54 o 9 5 0 5040.53 4854.93 70.36 o 11 5 0 965.86 839.51 33.24 o 13 5 0 342.43 309.72 27.46 o 15 5 0 188.47 233.45 34.10 o 17 5 0 1999.82 1865.63 124.68 o 19 5 0 454.54 437.80 48.55 o 0 6 0 11003.37 10775.93 146.11 o 2 6 0 5244.09 5202.78 59.11 o 4 6 0 11077.60 11921.24 93.89 o 6 6 0 760.98 444.96 19.02 o 8 6 0 4747.61 4757.49 49.85 o 10 6 0 3128.24 3387.58 81.54 o 12 6 0 627.33 596.96 37.53 o 14 6 0 107.68 138.86 27.98 o 16 6 0 945.09 935.52 50.93 o 18 6 0 305.11 332.73 37.23 o 1 7 0 4709.97 4340.93 58.06 o 3 7 0 2540.75 2317.33 48.68 o 5 7 0 5375.55 6078.61 81.08 o 7 7 0 5696.92 6015.17 96.85 o 9 7 0 1124.35 1076.68 52.60 o 11 7 0 1318.08 1325.82 59.86 o 13 7 0 947.10 982.97 61.49 o 15 7 0 586.24 684.56 52.50 o 17 7 0 82.96 88.00 18.36 o 0 8 0 12243.28 13495.72 297.42 o 2 8 0 434.64 377.65 25.68 o 4 8 0 3955.33 4030.16 135.49 o 6 8 0 595.41 593.16 30.02 o 8 8 0 1132.39 1157.16 38.38 o 10 8 0 615.93 780.07 60.55 o 12 8 0 1059.66 1162.78 71.31 o 14 8 0 647.71 795.28 60.52 o 1 9 0 14.44 19.46 12.16 o 3 9 0 4045.77 4328.37 81.46 o 5 9 0 390.44 434.89 33.74 o 7 9 0 1498.68 1475.10 47.03 o 9 9 0 710.71 776.87 73.21 o 11 9 0 675.85 851.98 61.66 o 13 9 0 558.94 594.79 62.77 o 0 10 0 354.44 507.32 66.56 o 2 10 0 284.16 363.78 33.06 o 4 10 0 1274.63 1327.36 53.24 o 6 10 0 1219.57 1381.51 63.38 o 8 10 0 342.75 395.05 51.91 o 10 10 0 54.99 61.51 19.44 o 1 11 0 155.30 171.16 33.37 o 3 11 0 674.02 810.34 54.42 o 5 11 0 802.08 850.76 58.63 o -21 1 1 558.65 426.36 29.47 o -19 1 1 87.85 68.70 11.83 o -17 1 1 3.88 24.19 6.24 o -15 1 1 58.30 53.93 7.47 o -13 1 1 413.07 448.02 16.73 o -11 1 1 105.96 115.66 9.70 o -9 1 1 1099.91 996.13 17.68 o -7 1 1 2892.81 2922.70 24.50 o -5 1 1 18323.68 20918.41 60.62 o -3 1 1 4413.73 4980.72 23.93 o 1 1 1 1954.68 2046.57 16.49 o 3 1 1 3710.14 4907.00 26.31 o 5 1 1 29.86 73.13 6.54 o 7 1 1 12.34 10.73 3.58 o 9 1 1 219.24 320.39 13.26 o 11 1 1 3559.04 4208.97 43.96 o 13 1 1 59.09 73.87 9.52 o 15 1 1 66.80 73.72 9.44 o 17 1 1 31.01 32.35 8.54 o 19 1 1 148.75 111.20 20.55 o 21 1 1 8.24 17.02 18.55 o -22 2 1 161.26 85.89 45.81 o -20 2 1 397.09 329.94 41.21 o -18 2 1 19.01 25.51 8.01 o -16 2 1 0.90 8.91 8.19 o -14 2 1 184.07 203.67 12.04 o -12 2 1 2528.19 2577.08 32.29 o -10 2 1 12.74 14.47 4.38 o -8 2 1 19508.85 26448.29 132.85 o -6 2 1 11923.55 13610.77 55.94 o -4 2 1 3276.75 3347.33 26.02 o -2 2 1 9871.59 12808.75 52.05 o 0 2 1 1260.25 1680.49 22.84 o 2 2 1 4446.91 5234.58 32.87 o 4 2 1 17261.55 20606.70 82.90 o 6 2 1 279.70 201.09 8.79 o 8 2 1 3773.28 4122.67 41.30 o 10 2 1 2614.72 2486.60 37.49 o 12 2 1 0.06 86.50 11.00 o 14 2 1 256.54 237.32 12.93 o 16 2 1 20.70 28.31 6.66 o 18 2 1 268.83 242.74 18.17 o 20 2 1 2.40 33.37 14.50 o -21 3 1 3.99 14.26 46.63 o -19 3 1 11.22 23.57 14.94 o -17 3 1 8.45 6.21 7.41 o -15 3 1 693.79 688.17 17.16 o -13 3 1 1668.74 1773.60 27.26 o -11 3 1 266.11 346.25 19.73 o -9 3 1 262.42 523.21 28.11 o -7 3 1 7823.34 9109.52 60.14 o -5 3 1 12158.46 13900.72 93.10 o -3 3 1 2360.74 3041.41 31.19 o -1 3 1 2967.47 3841.18 39.38 o 1 3 1 1042.97 1465.46 24.16 o 3 3 1 33.13 36.46 5.65 o 5 3 1 3844.22 4713.73 38.65 o 7 3 1 46.60 86.09 15.09 o 9 3 1 212.23 200.16 15.92 o 11 3 1 635.54 985.45 32.51 o 13 3 1 68.55 91.99 14.45 o 15 3 1 0.03 50.92 14.97 o 17 3 1 109.16 105.29 17.70 o 19 3 1 128.38 98.62 33.37 o -20 4 1 240.55 219.29 33.11 o -18 4 1 766.58 621.18 33.63 o -16 4 1 0.03 4.13 18.94 o -14 4 1 420.29 449.12 25.43 o -12 4 1 155.68 82.03 10.50 o -10 4 1 442.97 413.79 22.75 o -8 4 1 40.88 36.10 8.15 o -6 4 1 277.93 368.30 13.86 o -4 4 1 617.55 678.83 18.83 o -2 4 1 353.71 554.36 18.48 o 0 4 1 8103.51 8602.58 63.08 o 2 4 1 3113.15 3283.03 38.30 o 4 4 1 2.49 21.69 7.28 o 6 4 1 2532.65 2983.81 37.28 o 8 4 1 848.16 899.78 31.00 o 10 4 1 125.68 97.70 18.74 o 12 4 1 18.18 60.31 11.87 o 14 4 1 1.84 27.16 8.61 o 16 4 1 80.88 59.74 17.77 o 18 4 1 17.75 33.99 13.21 o 20 4 1 131.14 71.20 25.17 o -19 5 1 16.08 46.10 38.88 o -17 5 1 1023.18 892.60 49.47 o -15 5 1 7.15 56.69 11.09 o -13 5 1 13.70 26.45 8.90 o -11 5 1 1313.52 1357.35 41.71 o -9 5 1 1323.22 1831.27 57.22 o -7 5 1 36.14 27.03 9.70 o -5 5 1 42.28 36.69 5.83 o -3 5 1 20.36 34.22 10.27 o -1 5 1 1827.35 2594.04 39.70 o 1 5 1 577.22 768.87 25.21 o 3 5 1 204.13 146.80 13.51 o 5 5 1 2546.00 2874.12 37.63 o 7 5 1 1140.35 1295.21 27.76 o 9 5 1 1158.74 1097.44 39.41 o 11 5 1 136.35 114.73 17.82 o 13 5 1 1.16 18.33 16.04 o 15 5 1 78.03 76.93 14.57 o 17 5 1 476.76 353.59 36.37 o 19 5 1 8.04 50.87 37.75 o -18 6 1 3.81 40.89 21.29 o -16 6 1 89.34 50.28 15.82 o -14 6 1 38.76 30.15 22.03 o -12 6 1 0.06 21.02 12.34 o -10 6 1 94.89 132.95 21.93 o -8 6 1 464.80 585.40 21.37 o -6 6 1 5.33 26.99 9.22 o -4 6 1 250.84 350.92 18.02 o -2 6 1 209.73 364.67 18.62 o 0 6 1 264.36 180.63 14.58 o 2 6 1 14.01 33.97 11.36 o 4 6 1 337.97 335.41 18.94 o 6 6 1 339.36 301.42 16.22 o 8 6 1 63.57 58.76 11.89 o 10 6 1 2.77 51.71 12.64 o 12 6 1 0.14 35.60 19.54 o 14 6 1 58.30 34.98 18.01 o 16 6 1 9.69 25.54 21.53 o 18 6 1 13.06 29.26 16.83 o -17 7 1 177.72 114.54 28.25 o -15 7 1 302.61 290.71 31.16 o -13 7 1 266.69 199.23 31.93 o -11 7 1 207.14 200.14 27.86 o -9 7 1 1.16 12.72 9.20 o -7 7 1 34.90 32.50 9.78 o -5 7 1 8.13 44.86 11.19 o -3 7 1 5.92 28.77 11.50 o -1 7 1 1572.12 1489.33 37.26 o 1 7 1 286.65 409.26 24.33 o 3 7 1 33.05 53.65 10.19 o 5 7 1 2456.65 2455.68 45.85 o 7 7 1 401.52 423.46 22.42 o 9 7 1 1018.11 941.32 49.21 o 11 7 1 471.37 437.34 45.04 o 13 7 1 0.08 61.65 20.44 o 15 7 1 82.92 80.06 20.32 o -16 8 1 136.28 91.11 42.54 o -14 8 1 4.65 17.23 18.42 o -12 8 1 0.92 4.14 25.54 o -10 8 1 286.86 224.47 30.68 o -8 8 1 1331.92 1296.57 41.92 o -6 8 1 319.93 273.77 37.12 o -4 8 1 22.25 34.50 13.04 o -2 8 1 4459.40 4492.19 96.00 o 0 8 1 446.65 529.06 32.93 o 2 8 1 7568.26 8286.90 129.13 o 4 8 1 363.52 366.80 45.08 o 6 8 1 2714.72 2858.08 62.18 o 8 8 1 766.33 743.35 29.21 o 10 8 1 176.59 194.16 36.12 o 12 8 1 0.61 22.33 20.57 o 14 8 1 4.19 -7.81 27.03 o -13 9 1 239.54 194.52 41.32 o -11 9 1 569.97 496.50 52.10 o -9 9 1 23.33 64.72 46.06 o -7 9 1 10.34 41.86 11.77 o -5 9 1 99.62 83.95 22.49 o -3 9 1 541.20 595.28 39.85 o -1 9 1 14.35 21.29 14.97 o 1 9 1 0.07 31.77 14.41 o 3 9 1 0.01 39.97 13.63 o 5 9 1 811.52 725.11 37.36 o 7 9 1 82.67 63.23 13.44 o 9 9 1 605.43 504.14 50.28 o 11 9 1 804.92 756.56 64.80 o -10 10 1 8.04 2.86 21.60 o -8 10 1 497.89 447.53 49.23 o -6 10 1 37.54 22.09 13.19 o -4 10 1 213.08 171.39 21.22 o -2 10 1 302.03 321.31 40.46 o 0 10 1 570.08 587.04 47.17 o 2 10 1 8.35 47.94 17.80 o 4 10 1 78.91 65.47 18.02 o 6 10 1 212.24 159.68 27.08 o 8 10 1 146.28 117.53 34.44 o -5 11 1 6.54 38.87 13.79 o -3 11 1 10.43 35.82 21.43 o -1 11 1 7.99 44.20 18.21 o 1 11 1 10.36 44.70 18.87 o 3 11 1 289.51 222.46 37.03 o -22 0 2 16.56 -1.23 26.59 o -20 0 2 988.86 978.29 68.82 o -18 0 2 5336.15 5696.30 142.23 o -16 0 2 194.85 185.78 19.74 o -14 0 2 18.29 5.99 6.79 o -12 0 2 1746.34 1531.35 33.81 o -10 0 2 3833.62 3348.12 45.60 o -8 0 2 7630.27 7465.80 57.23 o -6 0 2 690.60 370.87 14.46 o -4 0 2 5798.09 4884.16 30.04 o -2 0 2 26099.55 23907.61 82.92 o 0 0 2 71296.95 72651.54 179.00 o 2 0 2 32921.27 34729.77 164.83 o 4 0 2 20961.60 29015.77 132.68 o 6 0 2 14451.28 12963.33 126.86 o 8 0 2 23940.37 24501.49 201.78 o 10 0 2 11624.70 12562.67 134.89 o 12 0 2 7882.99 8520.85 106.97 o 14 0 2 3922.73 4331.45 82.62 o 16 0 2 708.59 613.92 31.82 o 18 0 2 212.46 186.74 21.43 o 20 0 2 98.72 100.26 31.09 o -21 1 2 1223.82 1246.29 69.32 o -19 1 2 8.50 21.07 5.49 o -17 1 2 6733.58 6938.65 76.49 o -15 1 2 3027.38 3129.82 42.19 o -13 1 2 3662.45 3487.58 38.36 o -11 1 2 268.18 439.86 13.20 o -9 1 2 1819.50 1708.10 20.74 o -7 1 2 10519.10 10363.27 42.26 o -5 1 2 12272.81 11275.12 60.32 o -3 1 2 925.16 421.51 10.80 o -1 1 2 5842.06 4639.17 27.88 o 1 1 2 1241.57 683.17 15.78 o 3 1 2 171909.59 174472.11 2597.65 o 5 1 2 5470.13 4639.98 34.86 o 7 1 2 3542.01 2666.20 30.76 o 9 1 2 39.09 30.17 6.93 o 11 1 2 13981.30 15398.95 99.99 o 13 1 2 6376.60 6702.99 60.68 o 15 1 2 1704.79 1785.15 39.64 o 17 1 2 120.08 122.27 11.60 o 19 1 2 95.19 93.18 15.08 o 21 1 2 329.28 344.81 37.61 o -22 2 2 637.59 564.85 90.80 o -20 2 2 1702.09 1585.18 92.42 o -18 2 2 553.88 556.42 20.68 o -16 2 2 2310.84 2554.25 42.65 o -14 2 2 2031.77 1890.48 29.05 o -12 2 2 924.03 699.59 18.73 o -10 2 2 8674.00 8518.06 62.57 o -8 2 2 12205.21 11882.05 62.67 o -6 2 2 23472.21 23292.20 105.75 o -4 2 2 24801.94 24375.67 139.46 o -2 2 2 8323.26 7577.33 43.91 o 0 2 2 16894.73 16114.86 61.94 o 2 2 2 4164.65 6509.53 40.04 o 4 2 2 9418.20 9416.00 46.86 o 6 2 2 5385.57 5157.78 40.00 o 8 2 2 2569.45 1990.71 27.48 o 10 2 2 8901.51 9388.73 68.82 o 12 2 2 1269.49 1109.55 24.75 o 14 2 2 1926.61 1975.06 39.09 o 16 2 2 1017.46 951.55 32.27 o 18 2 2 713.65 687.52 43.97 o 20 2 2 551.55 523.63 53.20 o -21 3 2 270.10 268.42 68.31 o -19 3 2 2164.80 2169.64 94.87 o -17 3 2 2767.07 2757.67 42.08 o -15 3 2 1660.42 1590.81 31.04 o -13 3 2 3150.16 3216.73 33.92 o -11 3 2 8637.61 9098.64 63.54 o -9 3 2 11947.12 12212.32 82.75 o -7 3 2 12680.58 12479.04 70.32 o -5 3 2 13701.45 13077.41 72.10 o -3 3 2 1837.71 1239.18 21.63 o -1 3 2 6929.71 6757.59 56.42 o 1 3 2 3520.08 2771.69 32.27 o 3 3 2 4844.41 4228.05 38.63 o 5 3 2 7614.67 6941.71 47.50 o 7 3 2 12917.39 13222.16 116.36 o 9 3 2 759.39 597.32 25.52 o 11 3 2 237.67 357.20 22.14 o 13 3 2 293.10 322.25 21.60 o 15 3 2 2118.03 2049.46 57.01 o 17 3 2 1269.26 1349.99 59.15 o 19 3 2 892.60 943.91 69.39 o -20 4 2 1000.60 1033.19 110.23 o -18 4 2 488.19 482.04 33.39 o -16 4 2 213.49 218.57 20.54 o -14 4 2 5551.66 6067.05 106.60 o -12 4 2 2960.82 2907.72 50.36 o -10 4 2 4289.23 3703.38 55.14 o -8 4 2 8751.02 8398.48 60.42 o -6 4 2 11091.47 10180.11 78.15 o -4 4 2 44379.14 48720.61 424.86 o -2 4 2 154.66 647.00 19.21 o 0 4 2 958.78 466.32 17.40 o 2 4 2 2309.43 1508.34 27.73 o 4 4 2 9474.58 9706.04 87.27 o 6 4 2 5917.07 5516.79 51.96 o 8 4 2 1440.63 1585.51 40.00 o 10 4 2 972.87 999.13 35.01 o 12 4 2 665.69 620.10 33.98 o 14 4 2 552.49 494.62 29.93 o 16 4 2 2124.69 2083.92 88.50 o 18 4 2 252.18 312.57 37.32 o -19 5 2 246.46 227.71 29.39 o -17 5 2 2050.42 1882.08 107.02 o -15 5 2 816.65 821.38 34.43 o -13 5 2 2241.60 2161.16 57.45 o -11 5 2 4195.37 4275.69 64.13 o -9 5 2 4440.84 4350.32 47.34 o -7 5 2 5315.20 5614.69 54.93 o -5 5 2 369.80 150.29 15.04 o -3 5 2 281.53 57.46 8.25 o -1 5 2 12036.93 12749.61 107.85 o 1 5 2 6858.04 6750.84 73.17 o 3 5 2 12261.03 11860.48 83.99 o 5 5 2 5767.28 5467.83 52.61 o 7 5 2 7191.84 7209.76 104.86 o 9 5 2 619.21 552.42 28.57 o 11 5 2 295.42 263.21 43.83 o 13 5 2 917.42 1040.72 50.95 o 15 5 2 911.73 1077.38 61.80 o 17 5 2 1122.33 1192.78 64.03 o -18 6 2 35.85 43.21 23.46 o -16 6 2 457.71 551.01 38.89 o -14 6 2 834.41 824.35 45.87 o -12 6 2 1617.94 1686.10 53.12 o -10 6 2 3296.01 3151.81 54.30 o -8 6 2 1698.50 1434.74 30.70 o -6 6 2 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