#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:27:31 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181239 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/17/2231769.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_2231769_Fobs loop_ _publ_author_name 'Li, Tao' 'Tang, Li-Rong' 'Yang, Lin' 'Huang, Biao' _publ_section_title ; Diaquabis(2-hydroxy-5-methoxybenzoato-\kO^1^)zinc ; _journal_coeditor_code ZK2017 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1262 _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 97.845 _cell_angle_gamma 90.000 _cell_length_a 25.1130 _cell_length_b 5.5065 _cell_length_c 12.6480 _exptl_crystal_F_000 896.00 _reflns_d_resolution_high 0.7691 _cod_data_source_file zk2017Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in P1 C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 309.51 _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 0 108.37 134.47 6.18 o 8 0 0 2012.38 2070.79 32.61 o 10 0 0 11185.97 11508.79 170.72 o 12 0 0 11125.84 10991.21 84.20 o 14 0 0 4691.62 4484.17 85.34 o 16 0 0 6690.22 7001.01 159.32 o 18 0 0 2889.31 2995.95 102.27 o 20 0 0 874.23 875.66 25.96 o 22 0 0 36.75 43.31 8.48 o 24 0 0 400.28 411.97 34.71 o 26 0 0 210.15 207.68 38.45 o 28 0 0 633.81 649.49 53.65 o 30 0 0 2584.01 2600.76 179.04 o 32 0 0 84.36 67.13 34.13 o 1 1 0 4891.81 4164.11 24.62 o 3 1 0 7255.03 6505.85 36.82 o 5 1 0 3895.46 3386.47 53.25 o 7 1 0 11419.42 10563.30 105.05 o 9 1 0 5793.76 5434.38 67.29 o 11 1 0 145.21 100.66 8.33 o 13 1 0 3031.37 2996.85 25.71 o 15 1 0 10899.31 11239.76 108.23 o 17 1 0 2021.67 2024.41 29.95 o 19 1 0 72.44 58.33 6.04 o 21 1 0 2495.95 2609.63 36.73 o 23 1 0 4443.74 4588.66 60.55 o 25 1 0 1151.14 1187.36 35.18 o 27 1 0 1391.18 1428.94 50.46 o 29 1 0 638.37 670.23 28.61 o 31 1 0 666.53 671.33 51.94 o 0 2 0 75.75 76.56 11.12 o 2 2 0 3928.22 3918.29 32.83 o 4 2 0 1508.96 1304.75 13.49 o 6 2 0 3688.45 3508.39 25.48 o 8 2 0 26697.86 26708.95 153.11 o 10 2 0 3690.68 3523.23 59.35 o 12 2 0 255.56 224.31 10.95 o 14 2 0 3146.94 3183.94 54.03 o 16 2 0 2267.46 2235.82 32.82 o 18 2 0 2932.64 2962.56 45.33 o 20 2 0 1546.46 1497.85 32.49 o 22 2 0 600.20 605.58 37.91 o 24 2 0 1126.76 1143.54 29.00 o 26 2 0 706.95 701.93 37.47 o 28 2 0 62.77 61.60 11.79 o 30 2 0 36.40 28.10 5.95 o 1 3 0 109.59 99.64 11.27 o 3 3 0 1136.42 1238.86 17.08 o 5 3 0 792.62 747.88 13.21 o 7 3 0 895.69 768.64 15.12 o 9 3 0 3182.92 3275.33 48.68 o 11 3 0 817.48 776.19 17.76 o 13 3 0 273.62 254.91 12.23 o 15 3 0 1596.44 1594.07 32.10 o 17 3 0 1739.35 1677.26 45.84 o 19 3 0 713.67 738.22 37.69 o 21 3 0 507.52 524.08 31.86 o 23 3 0 1145.86 1161.20 40.13 o 25 3 0 13.93 13.06 4.56 o 27 3 0 262.38 243.54 33.72 o 29 3 0 112.05 93.99 24.79 o 0 4 0 50.56 75.92 13.80 o 2 4 0 143.41 172.70 17.92 o 4 4 0 1735.87 1851.86 29.20 o 6 4 0 10.30 10.14 2.30 o 8 4 0 793.49 840.46 21.81 o 10 4 0 20.20 26.41 3.91 o 12 4 0 27.21 28.58 7.24 o 14 4 0 115.05 119.30 23.42 o 16 4 0 3.16 1.33 2.94 o 18 4 0 461.77 404.27 54.57 o 20 4 0 57.16 46.49 11.61 o 22 4 0 63.10 60.87 9.40 o 24 4 0 287.34 276.56 38.47 o 26 4 0 244.19 256.18 50.82 o 1 5 0 161.87 147.98 14.11 o 3 5 0 108.09 109.55 11.78 o 5 5 0 202.65 208.15 16.82 o 7 5 0 114.16 117.28 16.05 o 9 5 0 72.46 76.70 10.73 o 11 5 0 309.74 324.93 51.78 o 13 5 0 19.37 23.98 7.08 o 15 5 0 948.66 835.03 44.05 o 17 5 0 156.91 154.40 31.55 o 19 5 0 801.05 721.60 84.53 o 21 5 0 40.23 54.91 15.53 o 23 5 0 43.51 47.26 13.46 o 0 6 0 976.85 1048.83 44.12 o 2 6 0 201.44 198.80 18.55 o 4 6 0 1398.17 1476.38 47.42 o 6 6 0 83.34 83.82 19.06 o 8 6 0 355.84 363.26 52.38 o 10 6 0 324.92 299.46 50.59 o 12 6 0 88.27 86.11 16.44 o 14 6 0 235.66 216.22 36.77 o 16 6 0 81.70 80.13 23.60 o 1 7 0 207.86 191.28 57.01 o 3 7 0 142.70 136.22 32.53 o 5 7 0 125.71 140.37 34.39 o -31 1 1 78.90 91.08 15.71 o -29 1 1 151.68 146.18 16.34 o -27 1 1 97.44 97.22 10.43 o -25 1 1 11.99 13.01 6.14 o -23 1 1 1342.46 1366.70 24.78 o -21 1 1 88.77 89.09 11.08 o -19 1 1 673.16 582.91 14.67 o -17 1 1 3546.08 3487.96 47.32 o -15 1 1 826.70 747.29 15.13 o -13 1 1 4335.13 4635.90 52.54 o -11 1 1 3505.68 3557.83 37.04 o -9 1 1 8174.03 8717.97 123.85 o -7 1 1 2493.60 2450.12 46.80 o -5 1 1 4026.79 3945.95 37.56 o -3 1 1 1314.36 1330.97 15.70 o -1 1 1 12108.33 11341.97 118.45 o 1 1 1 1510.52 1416.46 13.74 o 3 1 1 5041.68 5016.89 33.43 o 5 1 1 1639.58 1664.49 22.76 o 7 1 1 7523.27 7214.18 102.61 o 9 1 1 106.08 112.67 6.05 o 11 1 1 1980.04 1928.93 25.10 o 13 1 1 13284.10 13608.66 104.44 o 15 1 1 1939.85 2014.39 20.04 o 17 1 1 4972.09 4823.49 55.10 o 19 1 1 2748.17 2742.30 43.90 o 21 1 1 442.80 439.25 22.52 o 23 1 1 27.75 30.08 5.10 o 25 1 1 101.84 99.33 13.76 o 27 1 1 122.22 110.41 15.12 o 29 1 1 156.77 136.54 27.45 o 31 1 1 35.24 28.50 7.68 o -30 2 1 385.55 383.12 49.65 o -28 2 1 1259.75 1334.86 39.72 o -26 2 1 1067.59 1069.67 39.10 o -24 2 1 1634.83 1651.33 29.85 o -22 2 1 2180.53 2158.87 62.51 o -20 2 1 2243.70 2280.46 39.94 o -18 2 1 1201.47 1331.58 27.59 o -16 2 1 5063.78 5394.50 68.49 o -14 2 1 3927.32 4053.23 60.11 o -12 2 1 18.63 10.86 2.48 o -10 2 1 7218.15 7327.11 92.73 o -8 2 1 4070.40 4272.22 36.08 o -6 2 1 1203.04 1400.54 16.75 o -4 2 1 848.49 806.89 10.51 o -2 2 1 24.93 21.75 2.61 o 0 2 1 194.55 212.03 7.14 o 2 2 1 1644.03 1661.93 16.45 o 4 2 1 947.93 868.24 10.92 o 6 2 1 944.35 1088.67 15.54 o 8 2 1 762.03 584.05 19.57 o 10 2 1 3783.72 3976.01 35.04 o 12 2 1 2868.92 2882.66 36.03 o 14 2 1 4467.21 4372.85 56.47 o 16 2 1 87.65 105.20 12.96 o 18 2 1 67.43 70.29 7.40 o 20 2 1 2003.70 2104.34 47.99 o 22 2 1 4.93 8.03 3.40 o 24 2 1 571.29 572.14 28.61 o 26 2 1 1268.80 1273.61 53.64 o 28 2 1 97.45 119.37 15.74 o 30 2 1 375.41 343.48 33.41 o -29 3 1 161.88 135.26 24.30 o -27 3 1 231.31 179.97 38.46 o -25 3 1 171.15 191.31 25.41 o -23 3 1 145.37 166.58 20.23 o -21 3 1 650.79 764.33 38.96 o -19 3 1 715.42 746.88 42.56 o -17 3 1 514.88 511.86 23.64 o -15 3 1 1161.20 1148.33 24.96 o -13 3 1 1477.11 1422.14 27.26 o -11 3 1 1240.32 1155.76 24.18 o -9 3 1 2576.02 2505.58 39.99 o -7 3 1 5231.17 5070.37 41.52 o -5 3 1 3667.32 3486.55 35.93 o -3 3 1 4977.62 4821.38 35.80 o -1 3 1 4120.55 4037.63 32.52 o 1 3 1 7282.01 7680.74 84.71 o 3 3 1 13032.05 13138.39 127.45 o 5 3 1 5533.21 5373.99 33.89 o 7 3 1 6299.34 6217.65 65.54 o 9 3 1 4157.70 4092.76 70.64 o 11 3 1 4097.06 3984.77 73.86 o 13 3 1 3504.47 3536.51 63.75 o 15 3 1 1856.87 1833.14 44.78 o 17 3 1 2407.14 2425.45 58.76 o 19 3 1 2178.85 2239.99 76.27 o 21 3 1 1685.23 1825.57 54.51 o 23 3 1 767.58 787.88 39.55 o 25 3 1 404.89 461.25 49.60 o 27 3 1 383.60 396.33 48.64 o -26 4 1 227.29 247.88 44.88 o -24 4 1 759.69 821.36 98.02 o -22 4 1 699.37 688.93 56.61 o -20 4 1 1322.04 1258.91 114.69 o -18 4 1 831.24 841.07 33.46 o -16 4 1 443.06 536.44 67.67 o -14 4 1 1782.71 1835.29 48.21 o -12 4 1 2387.51 2505.47 65.48 o -10 4 1 1050.94 1069.94 24.42 o -8 4 1 2157.50 2102.73 40.76 o -6 4 1 8512.25 8857.19 116.78 o -4 4 1 4604.80 4830.06 51.50 o -2 4 1 1241.85 1264.20 23.02 o 0 4 1 3494.02 3688.30 42.00 o 2 4 1 945.47 946.98 20.46 o 4 4 1 1437.12 1452.78 26.89 o 6 4 1 3856.95 4074.60 64.50 o 8 4 1 927.14 958.24 20.02 o 10 4 1 1954.02 1968.52 48.89 o 12 4 1 203.57 224.98 35.44 o 14 4 1 361.90 358.37 46.35 o 16 4 1 2013.46 2065.12 78.95 o 18 4 1 1377.66 1530.31 53.26 o 20 4 1 197.16 240.53 27.99 o 22 4 1 1276.43 1451.09 70.77 o 24 4 1 347.26 311.99 45.81 o 26 4 1 193.06 180.40 36.93 o -23 5 1 199.67 191.11 54.30 o -21 5 1 689.80 678.61 74.16 o -19 5 1 1021.54 1108.73 63.34 o -17 5 1 23.26 25.24 6.59 o -15 5 1 304.83 282.31 44.72 o -13 5 1 1259.09 1325.33 56.24 o -11 5 1 803.36 759.01 48.56 o -9 5 1 1015.20 1103.54 39.34 o -7 5 1 3268.19 3456.84 59.06 o -5 5 1 5052.15 5426.31 57.31 o -3 5 1 910.43 943.03 21.60 o -1 5 1 643.00 668.43 20.88 o 1 5 1 1797.50 1935.99 34.78 o 3 5 1 644.07 619.23 22.51 o 5 5 1 976.19 1052.37 24.98 o 7 5 1 1358.47 1363.25 47.79 o 9 5 1 1686.98 1770.76 53.09 o 11 5 1 982.33 1079.23 53.14 o 13 5 1 160.94 190.24 30.06 o 15 5 1 437.37 458.03 39.87 o 17 5 1 168.76 157.82 27.62 o 19 5 1 100.38 95.11 23.47 o 21 5 1 405.51 482.40 63.14 o -16 6 1 631.86 630.62 119.33 o -14 6 1 372.31 380.47 64.27 o -12 6 1 423.59 389.10 54.21 o -10 6 1 193.44 182.89 46.11 o -8 6 1 543.13 555.15 45.81 o -6 6 1 189.43 186.86 18.93 o -4 6 1 98.98 100.35 13.04 o -2 6 1 788.49 838.13 36.25 o 0 6 1 569.78 619.26 27.08 o 2 6 1 2770.57 3124.27 57.24 o 4 6 1 1103.91 1178.24 42.41 o 6 6 1 33.77 24.83 6.45 o 8 6 1 584.32 602.82 56.71 o 10 6 1 601.37 668.79 50.00 o 12 6 1 390.15 381.71 54.32 o 14 6 1 597.30 556.85 39.47 o 16 6 1 265.42 309.74 65.99 o -5 7 1 98.37 85.87 29.32 o -3 7 1 42.86 39.52 21.97 o -1 7 1 72.02 65.87 21.91 o 1 7 1 35.17 31.13 8.04 o 3 7 1 2.40 5.69 3.97 o 5 7 1 69.54 64.69 15.35 o -32 0 2 17.98 19.82 6.44 o -30 0 2 790.45 800.64 64.09 o -28 0 2 780.25 844.18 79.64 o -26 0 2 2317.08 2478.60 124.31 o -24 0 2 2962.06 3112.18 141.92 o -22 0 2 3507.85 3485.40 105.96 o -20 0 2 54.55 62.90 9.57 o -18 0 2 8157.04 8496.49 218.29 o -16 0 2 643.99 650.64 26.15 o -14 0 2 9165.65 8875.90 111.86 o -12 0 2 17511.10 16541.03 664.73 o -10 0 2 5938.57 5726.23 57.36 o -8 0 2 4825.07 4185.08 55.41 o -6 0 2 4921.72 4368.32 48.46 o -4 0 2 23908.59 20559.18 619.91 o -2 0 2 219.34 161.85 5.78 o 4 0 2 30082.79 25674.82 677.84 o 6 0 2 9358.44 8763.50 41.10 o 8 0 2 11714.31 12332.68 56.39 o 10 0 2 3154.20 2878.72 32.31 o 12 0 2 25171.30 25567.15 397.81 o 14 0 2 4059.60 3859.57 68.76 o 16 0 2 7377.18 7168.84 216.01 o 18 0 2 5631.84 5896.91 154.28 o 20 0 2 4277.97 4416.32 136.24 o 22 0 2 4127.44 4043.49 112.23 o 24 0 2 1503.88 1564.84 59.23 o 26 0 2 1707.73 1742.61 74.04 o 28 0 2 1108.99 1055.81 66.00 o 30 0 2 916.14 946.46 123.67 o -31 1 2 454.05 448.28 53.56 o -29 1 2 280.89 254.24 24.89 o -27 1 2 1663.63 1703.67 51.96 o -25 1 2 941.98 938.96 27.32 o -23 1 2 895.03 883.23 21.48 o -21 1 2 6589.75 6704.12 105.93 o -19 1 2 5329.45 5360.46 69.49 o -17 1 2 2356.43 2346.83 35.90 o -15 1 2 4497.11 4287.47 72.35 o -13 1 2 12361.88 12411.60 183.44 o -11 1 2 24860.08 25558.76 287.18 o -9 1 2 16760.33 16202.49 234.26 o -7 1 2 2134.65 1800.26 20.76 o -5 1 2 8393.72 7940.86 51.29 o -3 1 2 95797.67 77650.45 703.46 o -1 1 2 11424.04 10618.97 78.08 o 1 1 2 2498.29 2494.16 37.56 o 3 1 2 19644.48 18373.35 294.07 o 5 1 2 2332.97 2342.46 28.59 o 7 1 2 89.86 67.07 6.11 o 9 1 2 3207.63 2864.89 49.29 o 11 1 2 2100.10 1811.24 32.78 o 13 1 2 2003.57 1672.01 37.36 o 15 1 2 1645.55 1542.92 27.53 o 17 1 2 1661.90 1638.77 33.71 o 19 1 2 598.78 665.45 25.76 o 21 1 2 267.06 291.75 16.56 o 23 1 2 968.69 965.36 38.00 o 25 1 2 554.49 598.76 22.80 o 27 1 2 1635.39 1801.86 48.28 o 29 1 2 800.02 793.01 33.17 o 31 1 2 93.41 73.98 19.21 o -30 2 2 52.25 29.14 9.30 o -28 2 2 198.45 161.05 23.86 o -26 2 2 797.36 788.54 34.08 o -24 2 2 438.25 427.10 43.77 o -22 2 2 1273.31 1300.01 44.36 o -20 2 2 1973.96 1985.25 37.07 o -18 2 2 2699.88 2830.24 49.12 o -16 2 2 1220.27 1209.32 25.05 o -14 2 2 135.04 172.55 11.49 o -12 2 2 2065.41 2094.82 27.30 o -10 2 2 3377.35 3097.99 31.03 o -8 2 2 327.77 321.85 11.75 o -6 2 2 5036.24 5299.14 56.90 o -4 2 2 5323.10 4897.19 71.57 o -2 2 2 1293.71 1106.50 12.58 o 0 2 2 1601.78 1517.76 16.44 o 2 2 2 3712.29 3611.32 32.91 o 4 2 2 6270.27 6149.56 31.55 o 6 2 2 6534.85 6296.74 104.17 o 8 2 2 10313.84 10665.65 88.12 o 10 2 2 5942.44 6018.83 60.65 o 12 2 2 6183.29 6299.00 119.60 o 14 2 2 4269.86 4403.72 65.90 o 16 2 2 164.37 150.57 12.74 o 18 2 2 1505.96 1451.90 33.94 o 20 2 2 7153.82 7105.33 141.00 o 22 2 2 236.40 252.71 19.37 o 24 2 2 35.87 48.15 7.52 o 26 2 2 570.79 574.79 43.50 o 28 2 2 285.33 268.17 28.23 o 30 2 2 407.18 403.06 38.62 o -29 3 2 661.12 608.69 88.70 o -27 3 2 299.75 287.47 47.51 o -25 3 2 7.94 11.07 4.20 o -23 3 2 457.55 407.18 27.15 o -21 3 2 550.62 519.29 24.63 o -19 3 2 344.35 366.15 16.80 o -17 3 2 670.73 719.12 21.81 o -15 3 2 8.18 11.74 2.93 o -13 3 2 28.61 34.51 5.26 o -11 3 2 626.23 584.73 15.84 o -9 3 2 42.76 36.11 5.00 o -7 3 2 64.38 43.19 5.31 o -5 3 2 952.27 921.89 18.35 o -3 3 2 8.39 14.47 3.01 o -1 3 2 958.18 958.79 16.91 o 1 3 2 128.80 204.22 11.33 o 3 3 2 308.48 264.57 10.83 o 5 3 2 22612.85 23625.78 76.61 o 7 3 2 4471.28 4307.98 79.55 o 9 3 2 137.14 106.71 20.30 o 11 3 2 2609.32 2633.44 53.94 o 13 3 2 932.60 883.37 31.49 o 15 3 2 862.09 900.32 28.17 o 17 3 2 647.10 644.54 24.63 o 19 3 2 511.23 537.31 42.52 o 21 3 2 740.80 786.91 39.59 o 23 3 2 354.92 330.87 40.35 o 25 3 2 109.53 101.71 17.65 o 27 3 2 13.49 18.78 5.99 o -26 4 2 189.93 166.57 28.59 o -24 4 2 114.17 94.36 25.38 o -22 4 2 127.47 126.60 24.71 o -20 4 2 51.09 58.31 14.21 o -18 4 2 653.01 528.56 47.74 o -16 4 2 234.78 223.24 22.10 o -14 4 2 144.49 130.77 19.19 o -12 4 2 95.10 91.51 13.55 o -10 4 2 21.92 18.79 3.79 o -8 4 2 202.27 188.80 12.54 o -6 4 2 1589.68 1573.15 28.65 o -4 4 2 104.67 97.57 13.22 o -2 4 2 75.25 63.85 7.62 o 0 4 2 11.15 11.85 2.53 o 2 4 2 8.63 9.29 2.42 o 4 4 2 0.97 2.75 1.60 o 6 4 2 51.76 51.41 5.66 o 8 4 2 19.56 22.70 4.56 o 10 4 2 48.59 70.00 17.29 o 12 4 2 1457.25 1454.66 45.25 o 14 4 2 137.77 124.51 20.52 o 16 4 2 1238.84 1205.21 47.10 o 18 4 2 4.56 5.40 3.60 o 20 4 2 44.85 46.08 8.34 o 22 4 2 4.91 4.98 3.40 o 24 4 2 45.37 55.08 10.58 o -23 5 2 311.49 266.69 78.20 o -21 5 2 36.08 38.31 9.70 o -19 5 2 65.29 76.09 23.36 o -17 5 2 1450.70 1469.62 106.70 o -15 5 2 27.30 30.63 7.14 o -13 5 2 9.30 6.42 3.34 o -11 5 2 15.99 23.18 5.02 o -9 5 2 74.66 69.54 12.97 o -7 5 2 3113.21 3220.72 97.77 o -5 5 2 832.23 891.74 23.99 o 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