#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/11/2221108.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_2221108_Fobs loop_ _publ_author_name 'Rishmawi, Diana' 'Kelley, Jennifer' 'Smith, Mark D.' 'Peterson, Jr, LeRoy' 'Loye, Hans-Conrad zur' _publ_section_title ; Diaquabis(5-fluoro-2-hydroxybenzoato-\kO^1^)zinc(II) ; _journal_coeditor_code HY2183 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m331 _journal_volume 65 _journal_year 2009 _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 91.674 _cell_angle_gamma 90.000 _cell_length_a 15.3096 _cell_length_b 5.4706 _cell_length_c 17.7741 _exptl_crystal_F_000 832.00 _reflns_d_resolution_high 0.7996 _[local]_cod_data_source_file hy2183Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ppdr3s in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 352.45 _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 2 0 0 6551.04 7626.32 97.09 o 4 0 0 8302.89 8836.99 128.26 o 6 0 0 6988.27 8375.14 159.85 o 8 0 0 33431.30 37902.09 458.86 o 10 0 0 7019.13 7241.60 155.37 o 12 0 0 9183.34 9729.36 202.63 o 14 0 0 2888.59 2942.12 140.75 o 16 0 0 2173.94 2188.88 182.78 o 18 0 0 775.18 713.27 95.24 o 1 1 0 6255.24 6374.49 66.37 o 3 1 0 269.53 244.76 17.36 o 5 1 0 25.08 32.17 11.34 o 7 1 0 6904.06 6965.72 102.35 o 9 1 0 3406.20 3408.74 69.42 o 11 1 0 3453.12 3429.00 76.37 o 13 1 0 3404.41 3096.61 90.88 o 15 1 0 781.82 876.08 61.40 o 17 1 0 1088.02 978.57 69.60 o 0 2 0 5673.53 5643.86 107.05 o 2 2 0 72.48 72.18 14.28 o 4 2 0 13604.15 14535.35 149.83 o 6 2 0 8506.07 8674.54 112.48 o 8 2 0 6795.26 6733.73 135.87 o 10 2 0 321.56 356.52 34.82 o 12 2 0 261.05 246.06 31.64 o 14 2 0 1018.23 986.68 60.16 o 16 2 0 2819.82 2763.19 118.23 o 18 2 0 215.51 225.49 55.79 o 1 3 0 1163.95 1138.71 39.97 o 3 3 0 317.85 321.68 26.63 o 5 3 0 2132.15 2174.94 56.46 o 7 3 0 51.61 72.19 17.65 o 9 3 0 74.28 67.81 19.85 o 11 3 0 655.77 744.41 55.03 o 13 3 0 44.79 72.07 46.30 o 15 3 0 67.26 102.81 35.64 o 17 3 0 95.12 189.91 61.20 o 0 4 0 2119.52 2083.18 86.65 o 2 4 0 1382.05 1233.16 47.80 o 4 4 0 164.80 180.85 25.08 o 6 4 0 1238.30 1259.86 64.47 o 8 4 0 387.61 529.19 54.72 o 10 4 0 236.10 199.65 39.00 o 12 4 0 76.85 93.11 46.86 o 14 4 0 1222.61 1238.04 97.80 o 1 5 0 461.95 502.28 43.06 o 3 5 0 848.91 893.08 64.81 o 5 5 0 844.73 939.99 73.19 o 7 5 0 1952.97 1912.06 96.53 o 9 5 0 882.80 907.96 78.70 o 11 5 0 655.06 572.79 78.54 o 13 5 0 594.44 514.71 90.95 o 2 6 0 1331.15 1266.66 91.20 o 4 6 0 898.59 1067.65 81.14 o 6 6 0 393.26 573.68 69.53 o 8 6 0 2438.59 2331.77 132.99 o -17 1 1 455.94 397.85 58.19 o -15 1 1 393.01 488.49 46.28 o -13 1 1 1017.22 1020.87 51.18 o -11 1 1 1654.60 1722.22 54.08 o -9 1 1 5070.41 5020.41 87.22 o -7 1 1 4008.68 4068.60 69.96 o -5 1 1 6042.18 6467.95 83.07 o -3 1 1 269.20 328.15 19.21 o -1 1 1 9390.55 10477.40 95.45 o 1 1 1 343.78 333.62 15.55 o 3 1 1 14794.49 16168.91 141.98 o 5 1 1 2270.77 2153.48 41.75 o 7 1 1 1387.40 1535.43 39.68 o 9 1 1 1546.91 1380.53 49.63 o 11 1 1 1303.07 1319.85 53.40 o 13 1 1 323.98 384.37 37.19 o 15 1 1 322.56 351.32 46.14 o 17 1 1 1117.83 1178.72 93.10 o -18 2 1 961.05 917.59 93.86 o -16 2 1 361.06 288.65 50.74 o -14 2 1 2544.33 2495.46 91.07 o -12 2 1 603.39 660.12 44.91 o -10 2 1 1553.34 1523.55 50.43 o -8 2 1 6764.76 6629.43 107.86 o -6 2 1 19867.53 21070.35 206.60 o -4 2 1 567.26 472.51 24.86 o -2 2 1 178.25 240.82 20.85 o 0 2 1 529.86 580.95 25.20 o 2 2 1 10504.98 10781.49 147.47 o 4 2 1 2157.54 1967.99 54.50 o 6 2 1 7524.96 7758.71 103.06 o 8 2 1 1887.96 1856.05 48.59 o 10 2 1 13574.94 13508.39 188.16 o 12 2 1 712.17 810.67 50.65 o 14 2 1 810.58 918.88 62.33 o 16 2 1 569.55 557.19 64.72 o 18 2 1 3230.08 3279.39 156.07 o -17 3 1 1646.46 1723.44 184.04 o -15 3 1 4830.11 4827.61 159.91 o -13 3 1 1537.31 1653.93 88.47 o -11 3 1 4756.49 4746.17 123.30 o -9 3 1 2368.81 2330.26 77.76 o -7 3 1 13124.54 12897.70 163.42 o -5 3 1 6881.38 6129.51 99.15 o -3 3 1 12850.65 13141.19 153.63 o -1 3 1 4564.65 4446.71 78.02 o 1 3 1 6351.20 5709.99 90.69 o 3 3 1 24708.02 26006.34 249.28 o 5 3 1 12670.15 13300.27 158.29 o 7 3 1 3143.75 3080.55 69.47 o 9 3 1 125.04 132.60 31.10 o 11 3 1 2539.42 2493.73 121.76 o 13 3 1 2120.61 2139.45 89.50 o 15 3 1 904.25 1082.83 87.10 o 17 3 1 1070.76 1107.57 97.29 o -14 4 1 2673.32 2687.14 141.86 o -12 4 1 137.65 199.77 50.81 o -10 4 1 2269.72 2326.18 100.23 o -8 4 1 704.31 787.11 65.96 o -6 4 1 3247.71 3294.03 80.34 o -4 4 1 94.21 85.12 19.88 o -2 4 1 2470.49 2336.87 64.98 o 0 4 1 1172.90 1125.71 46.55 o 2 4 1 2600.60 2345.56 70.88 o 4 4 1 960.78 950.30 43.39 o 6 4 1 1379.55 1272.55 57.89 o 8 4 1 895.82 956.21 59.75 o 10 4 1 4952.14 4656.42 130.86 o 12 4 1 2813.84 2740.31 104.04 o 14 4 1 1068.69 1409.01 121.47 o -13 5 1 1010.91 1047.32 102.13 o -11 5 1 1077.77 1023.90 99.77 o -9 5 1 1392.77 1370.41 98.47 o -7 5 1 18.98 83.81 35.94 o -5 5 1 248.66 279.44 41.52 o -3 5 1 1917.86 2059.33 93.14 o -1 5 1 5890.36 5737.20 126.38 o 1 5 1 1160.04 1158.60 53.03 o 3 5 1 946.83 959.57 56.06 o 5 5 1 238.24 227.53 39.80 o 7 5 1 182.99 200.78 42.42 o 9 5 1 227.85 195.44 44.27 o 11 5 1 1011.14 1078.39 93.07 o 13 5 1 448.95 573.90 124.69 o -8 6 1 444.40 444.39 71.90 o -6 6 1 6.02 99.78 44.77 o -4 6 1 166.57 165.74 82.41 o -2 6 1 1498.27 1594.36 100.50 o 0 6 1 279.80 215.96 59.61 o 2 6 1 0.16 -8.97 33.80 o 4 6 1 97.01 102.36 41.48 o 6 6 1 276.50 364.66 63.75 o 8 6 1 34.02 43.05 35.54 o -18 0 2 2340.77 2336.27 187.58 o -16 0 2 3635.87 3919.56 190.21 o -14 0 2 6681.35 6543.28 227.99 o -12 0 2 14544.64 14811.97 266.00 o -10 0 2 6011.20 5786.34 139.49 o -8 0 2 7821.09 8239.53 185.22 o -6 0 2 5161.81 5561.11 110.47 o -4 0 2 36447.69 40497.13 944.90 o -2 0 2 1337.43 1313.16 33.23 o 0 0 2 20134.57 21385.88 242.19 o 2 0 2 64665.21 71430.40 722.43 o 4 0 2 29596.79 33079.48 367.51 o 6 0 2 328.12 544.60 32.69 o 8 0 2 231.98 408.77 33.65 o 10 0 2 5035.19 5349.53 128.73 o 12 0 2 8347.75 8317.11 180.79 o 14 0 2 1116.74 1226.82 94.58 o 16 0 2 1425.32 1483.14 111.11 o 18 0 2 50.19 33.75 42.33 o -17 1 2 972.17 1010.57 81.99 o -15 1 2 625.56 711.99 51.25 o -13 1 2 448.57 491.11 44.10 o -11 1 2 3980.55 3956.02 84.48 o -9 1 2 36.65 38.79 12.67 o -7 1 2 73.74 68.22 13.54 o -5 1 2 9859.62 9986.21 115.94 o -3 1 2 28005.89 30136.77 239.44 o -1 1 2 6974.67 6950.64 85.77 o 1 1 2 184.59 234.68 14.48 o 3 1 2 12430.95 13247.48 122.58 o 5 1 2 4649.56 5057.11 79.48 o 7 1 2 7091.56 7313.73 110.20 o 9 1 2 4411.21 4674.48 91.81 o 11 1 2 9673.86 9728.89 154.88 o 13 1 2 6953.39 6755.27 146.29 o 15 1 2 4532.05 4527.64 233.75 o 17 1 2 407.22 539.66 64.68 o -18 2 2 25.35 34.98 37.09 o -16 2 2 2282.88 2182.33 166.96 o -14 2 2 864.42 816.76 60.43 o -12 2 2 7420.16 7125.36 165.16 o -10 2 2 132.36 168.72 23.34 o -8 2 2 2060.39 2013.75 54.36 o -6 2 2 722.18 658.49 30.57 o -4 2 2 21819.55 24025.91 218.76 o -2 2 2 1769.85 1695.51 40.82 o 0 2 2 274.56 253.27 19.87 o 2 2 2 1860.14 1777.86 39.91 o 4 2 2 2733.27 2610.27 51.81 o 6 2 2 4555.23 4691.04 80.69 o 8 2 2 1278.11 1215.25 58.50 o 10 2 2 914.27 968.02 47.25 o 12 2 2 504.70 494.30 49.45 o 14 2 2 53.50 80.59 28.62 o 16 2 2 379.66 352.21 57.68 o 18 2 2 957.44 1109.17 96.25 o -17 3 2 0.06 4.18 44.24 o -15 3 2 111.83 126.43 52.03 o -13 3 2 142.49 144.90 39.95 o -11 3 2 2.26 17.29 17.80 o -9 3 2 393.99 415.98 33.74 o -7 3 2 100.88 93.02 19.88 o -5 3 2 0.35 0.41 13.08 o -3 3 2 445.20 451.73 28.98 o -1 3 2 288.63 317.66 25.62 o 1 3 2 16.18 16.57 15.83 o 3 3 2 329.85 341.91 26.37 o 5 3 2 18.19 6.87 13.24 o 7 3 2 674.89 707.56 39.85 o 9 3 2 78.97 99.59 27.89 o 11 3 2 21.56 -6.99 22.89 o 13 3 2 730.33 815.61 85.35 o 15 3 2 183.91 282.82 43.88 o 17 3 2 100.04 137.29 56.40 o -14 4 2 2670.11 2698.83 143.79 o -12 4 2 2002.02 1863.35 114.45 o -10 4 2 130.20 107.84 59.15 o -8 4 2 61.25 79.01 26.91 o -6 4 2 124.60 71.04 24.34 o -4 4 2 5933.76 5984.92 107.58 o -2 4 2 1318.86 1302.74 60.65 o 0 4 2 444.98 452.21 36.49 o 2 4 2 282.35 312.08 30.75 o 4 4 2 529.76 561.07 43.51 o 6 4 2 1243.93 1225.99 56.80 o 8 4 2 44.77 77.06 28.58 o 10 4 2 905.99 928.02 71.77 o 12 4 2 113.47 154.97 38.19 o 14 4 2 156.34 118.10 46.45 o -13 5 2 180.20 156.37 132.41 o -11 5 2 943.55 1091.14 102.17 o -9 5 2 427.33 403.78 68.06 o -7 5 2 141.69 236.67 38.17 o -5 5 2 2845.41 3024.24 103.55 o -3 5 2 2071.67 2101.44 77.25 o -1 5 2 3178.28 3080.35 92.69 o 1 5 2 71.02 101.18 41.31 o 3 5 2 1819.34 1823.62 73.26 o 5 5 2 928.08 1019.01 58.76 o 7 5 2 2188.64 2150.07 102.75 o 9 5 2 840.72 1009.30 80.88 o 11 5 2 1197.31 1190.32 88.09 o -8 6 2 2166.01 2007.19 130.66 o -6 6 2 1301.00 1441.38 105.29 o -4 6 2 1159.69 1284.81 76.61 o -2 6 2 77.10 55.76 34.39 o 0 6 2 1157.13 1147.05 84.85 o 2 6 2 3488.02 3539.28 149.15 o 4 6 2 2931.29 2974.79 146.06 o 6 6 2 512.37 572.29 81.37 o 8 6 2 172.42 186.84 52.19 o -17 1 3 4.65 14.69 33.28 o -15 1 3 26.64 4.00 29.28 o -13 1 3 31.39 23.25 17.14 o -11 1 3 9374.49 9243.27 137.43 o -9 1 3 11358.24 11652.05 146.10 o -7 1 3 3335.72 3406.76 63.74 o -5 1 3 2564.86 2823.70 65.55 o -3 1 3 3982.74 4521.38 58.50 o -1 1 3 8432.78 9081.77 99.46 o 1 1 3 9663.71 10206.13 98.88 o 3 1 3 7589.34 7601.63 92.27 o 5 1 3 1729.15 1570.58 42.88 o 7 1 3 855.96 788.37 35.32 o 9 1 3 128.20 158.16 23.24 o 11 1 3 14.53 24.51 18.63 o 13 1 3 929.62 932.40 51.46 o 15 1 3 413.03 487.45 61.73 o 17 1 3 67.59 139.18 40.33 o -18 2 3 984.95 1066.62 116.29 o -16 2 3 15.89 56.82 29.02 o -14 2 3 71.36 87.61 31.94 o -12 2 3 3320.82 3326.42 114.81 o -10 2 3 1642.16 1541.85 52.33 o -8 2 3 4806.31 4818.93 86.96 o -6 2 3 2497.02 2355.48 54.38 o -4 2 3 10012.15 10727.77 122.34 o -2 2 3 4772.16 4382.76 65.36 o 0 2 3 5402.14 5460.83 74.82 o 2 2 3 10299.25 10815.51 130.89 o 4 2 3 5342.85 5171.93 86.29 o 6 2 3 16581.97 16813.09 189.46 o 8 2 3 4185.61 4151.21 87.02 o 10 2 3 2735.80 2583.79 85.13 o 12 2 3 2110.70 2043.48 80.56 o 14 2 3 4255.78 4091.38 122.56 o 16 2 3 2475.24 2084.02 103.96 o 18 2 3 1010.82 1148.96 134.83 o -17 3 3 1640.52 1687.11 114.78 o -15 3 3 3101.01 2952.63 143.76 o -13 3 3 3727.35 3709.86 153.82 o -11 3 3 6565.36 6288.54 144.99 o -9 3 3 3344.79 3407.69 80.50 o -7 3 3 3931.44 3741.84 82.40 o -5 3 3 4021.84 3821.57 87.17 o -3 3 3 8160.61 7723.37 108.90 o -1 3 3 3620.02 3478.87 67.77 o 1 3 3 1975.92 1857.04 49.87 o 3 3 3 558.29 676.52 35.46 o 5 3 3 16681.20 17305.56 234.65 o 7 3 3 7035.06 6876.78 141.80 o 9 3 3 4987.32 4877.59 123.98 o 11 3 3 4692.10 4450.45 137.71 o 13 3 3 1675.83 1600.22 78.84 o 15 3 3 857.82 869.15 68.42 o -14 4 3 1134.35 1055.86 104.76 o -12 4 3 804.35 765.44 89.03 o -10 4 3 138.52 185.88 47.87 o -8 4 3 327.80 408.25 39.97 o -6 4 3 3448.49 3334.72 89.78 o -4 4 3 4808.85 4849.39 107.46 o -2 4 3 5575.16 5440.95 99.16 o 0 4 3 3905.14 3729.16 81.45 o 2 4 3 4137.57 3775.46 81.73 o 4 4 3 752.37 670.39 46.28 o 6 4 3 3957.96 3921.66 112.66 o 8 4 3 3522.05 3229.97 120.86 o 10 4 3 3515.60 3469.27 116.29 o 12 4 3 2521.99 2657.99 106.81 o 14 4 3 2206.64 2142.54 97.99 o -11 5 3 1125.76 1272.51 130.93 o -9 5 3 570.86 644.37 108.10 o -7 5 3 1204.95 1181.09 78.02 o -5 5 3 32.51 44.48 26.64 o -3 5 3 163.02 184.96 33.31 o -1 5 3 747.56 902.59 58.64 o 1 5 3 4038.99 4053.10 118.41 o 3 5 3 58.77 72.88 31.19 o 5 5 3 5.30 -0.43 26.13 o 7 5 3 47.91 84.33 32.95 o 9 5 3 892.62 937.49 80.18 o 11 5 3 227.95 234.06 55.89 o -8 6 3 7.26 -5.69 48.87 o -6 6 3 3.29 79.54 36.21 o -4 6 3 23.43 49.15 31.47 o -2 6 3 56.51 62.40 33.93 o 0 6 3 817.19 912.33 64.53 o 2 6 3 13.89 -21.69 41.21 o 4 6 3 8.74 7.71 40.04 o 6 6 3 77.66 42.39 58.68 o 8 6 3 228.50 224.33 60.49 o -18 0 4 1843.14 1642.57 160.40 o -16 0 4 4230.93 4156.57 235.44 o -14 0 4 3172.66 3141.50 132.20 o -12 0 4 2809.71 2890.30 105.75 o -10 0 4 4270.42 4301.62 120.27 o -8 0 4 13953.64 13721.27 220.47 o -6 0 4 5447.18 5343.92 132.12 o -4 0 4 156.69 109.88 20.32 o -2 0 4 22494.54 23595.00 270.26 o 0 0 4 570.29 427.95 27.46 o 2 0 4 3628.78 3715.72 108.28 o 4 0 4 1122.50 1250.75 44.76 o 6 0 4 4860.34 4841.13 100.42 o 8 0 4 3732.59 3244.89 88.42 o 10 0 4 5943.75 5660.73 177.44 o 12 0 4 5574.76 5125.67 228.49 o 14 0 4 20.91 37.76 37.94 o 16 0 4 632.66 611.54 87.91 o 18 0 4 333.61 271.63 89.23 o -17 1 4 2600.99 2645.13 311.36 o -15 1 4 2795.30 2832.99 116.84 o -13 1 4 1461.59 1447.14 61.50 o -11 1 4 295.70 307.60 29.27 o -9 1 4 12995.81 13633.15 161.98 o -7 1 4 2144.14 2085.88 55.11 o -5 1 4 18378.66 19672.48 181.42 o -3 1 4 468.51 429.58 23.22 o -1 1 4 124218.91 132297.34 989.38 o 1 1 4 6074.81 6152.18 72.94 o 3 1 4 10110.46 10669.84 109.19 o 5 1 4 27.03 21.49 12.97 o 7 1 4 19466.56 20492.91 221.74 o 9 1 4 7520.45 7468.72 124.33 o 11 1 4 8541.13 8672.75 174.59 o 13 1 4 1523.38 1492.00 75.73 o 15 1 4 2854.59 2809.05 116.34 o 17 1 4 908.34 849.40 82.92 o -18 2 4 359.22 342.61 95.80 o -16 2 4 170.44 155.90 78.46 o -14 2 4 1303.13 1372.44 72.12 o -12 2 4 1223.21 1224.24 62.04 o -10 2 4 1225.09 1215.78 65.95 o -8 2 4 2378.69 2578.82 67.61 o -6 2 4 298.12 300.45 25.23 o -4 2 4 577.06 566.45 26.18 o -2 2 4 18.06 31.31 13.55 o 0 2 4 1370.87 1210.66 33.50 o 2 2 4 322.83 469.40 29.03 o 4 2 4 4318.61 4561.06 81.49 o 6 2 4 1213.47 1103.71 36.74 o 8 2 4 1641.36 1632.88 52.79 o 10 2 4 38.53 37.81 22.16 o 12 2 4 989.66 936.28 57.08 o 14 2 4 6.60 -19.79 22.45 o 16 2 4 530.52 565.21 67.30 o -15 3 4 77.66 66.56 41.24 o -13 3 4 25.51 52.83 45.49 o -11 3 4 73.89 81.82 30.17 o -9 3 4 295.60 320.72 42.03 o -7 3 4 82.25 95.16 20.63 o -5 3 4 41.32 51.87 16.68 o -3 3 4 350.50 346.63 25.22 o -1 3 4 5.42 13.05 12.13 o 1 3 4 182.33 191.24 22.20 o 3 3 4 4362.54 4196.62 87.71 o 5 3 4 435.15 361.97 34.20 o 7 3 4 405.83 395.83 43.26 o 9 3 4 1819.31 1727.58 74.56 o 11 3 4 308.68 305.55 44.03 o 13 3 4 2.12 18.66 25.88 o 15 3 4 265.63 325.16 48.02 o -14 4 4 171.00 212.52 51.83 o -12 4 4 853.70 945.42 94.15 o -10 4 4 36.05 122.56 40.77 o -8 4 4 611.15 729.00 59.55 o 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