#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:27:06 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181238 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/16/2231605.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_2231605_Fobs loop_ _publ_author_name 'Najafi, Ezzatollah' 'Amini, Mostafa M.' 'Ng, Seik Weng' _publ_section_title ; 8-Hydroxy-2-methylquinolinium diiodido(2-methylquinolin-8-olato-\k^2^N,O)zincate ; _journal_coeditor_code LH5307 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1282 _journal_volume 67 _journal_year 2011 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 102.503 _cell_angle_gamma 90.000 _cell_length_a 8.1794 _cell_length_b 13.9441 _cell_length_c 9.1838 _exptl_crystal_F_000 608.00 _reflns_d_resolution_high 0.7698 _cod_data_source_file lh5307Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P21 1389 Friedel pairs' _shelx_refln_list_code 4 _shelx_f_calc_maximum 374.20 _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' 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 -17 0 831.89 932.64 62.03 o 3 -17 0 773.09 794.34 61.02 o 0 -16 0 4594.46 5220.46 142.23 o 1 -16 0 1020.49 1119.23 60.96 o 2 -16 0 251.07 274.99 33.26 o 3 -16 0 2694.62 2937.03 118.13 o 4 -16 0 1709.47 1829.75 96.30 o 1 -15 0 609.15 690.97 29.65 o 2 -15 0 938.40 972.98 58.87 o 3 -15 0 344.36 386.14 40.44 o 4 -15 0 93.81 84.51 22.27 o 5 -15 0 593.12 595.53 56.38 o 0 -14 0 11515.64 13710.22 283.54 o 1 -14 0 259.91 296.80 19.03 o 2 -14 0 736.41 859.14 30.32 o 3 -14 0 807.93 883.47 58.02 o 4 -14 0 4810.89 5289.80 168.13 o 5 -14 0 523.01 559.12 52.21 o 6 -14 0 2177.57 2396.10 117.39 o 1 -13 0 139.09 159.07 14.56 o 2 -13 0 6111.81 7120.82 363.06 o 3 -13 0 369.17 464.96 40.53 o 4 -13 0 776.62 940.53 61.42 o 5 -13 0 338.32 381.13 43.34 o 6 -13 0 1751.60 1943.28 101.47 o 0 -12 0 4437.37 5142.21 130.16 o 1 -12 0 258.28 274.39 16.88 o 2 -12 0 445.01 479.44 31.50 o 3 -12 0 1461.54 1644.61 29.28 o 4 -12 0 5043.17 5418.98 162.27 o 5 -12 0 714.74 768.19 57.25 o 6 -12 0 3173.63 3574.15 139.58 o 7 -12 0 560.83 584.38 58.63 o 1 -11 0 3143.33 3583.56 109.87 o 2 -11 0 7698.06 8576.16 129.41 o 3 -11 0 1149.34 1326.35 25.23 o 4 -11 0 674.71 742.74 14.97 o 5 -11 0 579.00 625.71 50.45 o 6 -11 0 2046.61 2429.37 109.42 o 7 -11 0 117.64 128.03 29.88 o 0 -10 0 14001.72 14888.69 284.61 o 1 -10 0 1930.29 2230.52 48.42 o 2 -10 0 868.11 974.27 28.36 o 3 -10 0 8259.71 8930.76 149.67 o 4 -10 0 4271.35 4701.14 77.20 o 5 -10 0 463.68 536.96 18.26 o 6 -10 0 3440.30 3864.79 138.93 o 7 -10 0 3437.56 4073.25 151.42 o 8 -10 0 721.10 841.25 68.81 o 1 -9 0 2061.85 2237.46 46.53 o 2 -9 0 3339.23 3845.33 67.45 o 3 -9 0 1120.51 1215.94 29.94 o 4 -9 0 78.18 100.72 7.84 o 5 -9 0 1900.52 2068.11 44.73 o 6 -9 0 1736.45 1917.14 90.37 o 7 -9 0 128.03 158.93 29.06 o 8 -9 0 784.92 791.02 64.77 o 0 -8 0 5310.34 5737.26 125.29 o 1 -8 0 10478.35 10806.36 148.25 o 2 -8 0 1255.77 1440.75 33.87 o 3 -8 0 19608.42 20788.09 266.36 o 4 -8 0 1679.44 1782.46 38.60 o 5 -8 0 251.99 253.89 14.15 o 6 -8 0 1946.70 2127.67 50.74 o 7 -8 0 6067.26 6579.16 194.21 o 8 -8 0 891.89 986.78 70.93 o 1 -7 0 4411.21 4632.83 72.77 o 2 -7 0 1364.31 1462.90 57.33 o 3 -7 0 2412.80 2517.96 46.44 o 4 -7 0 671.93 737.99 30.84 o 5 -7 0 5121.12 5265.30 89.36 o 6 -7 0 519.73 553.59 26.64 o 7 -7 0 47.60 76.57 22.78 o 8 -7 0 101.02 103.37 25.73 o 9 -7 0 2008.41 2028.57 105.46 o 0 -6 0 3425.30 3583.78 81.30 o 1 -6 0 13821.60 14274.90 208.92 o 2 -6 0 1980.09 2225.06 69.06 o 3 -6 0 26587.99 27433.12 341.88 o 4 -6 0 264.29 289.15 13.76 o 5 -6 0 619.39 663.34 24.42 o 6 -6 0 3034.51 3302.80 77.21 o 7 -6 0 9636.12 10117.42 174.46 o 8 -6 0 396.94 424.17 43.81 o 9 -6 0 826.38 975.60 70.37 o 1 -5 0 7104.13 7280.12 146.20 o 2 -5 0 2511.74 2750.78 132.48 o 3 -5 0 1151.72 1180.10 46.03 o 4 -5 0 257.70 301.10 14.25 o 5 -5 0 4830.43 5001.95 84.00 o 6 -5 0 3018.06 3062.40 147.01 o 7 -5 0 163.86 160.49 10.03 o 8 -5 0 25.54 46.88 18.44 o 9 -5 0 1805.43 1931.43 97.22 o 0 -4 0 18721.53 18055.90 312.15 o 1 -4 0 9569.03 9766.26 183.42 o 2 -4 0 1208.55 1236.53 36.47 o 3 -4 0 21600.04 21042.79 264.29 o 4 -4 0 7956.17 7799.85 105.39 o 5 -4 0 1367.12 1408.22 27.22 o 6 -4 0 6334.15 6470.54 84.98 o 7 -4 0 8702.35 8866.70 113.44 o 8 -4 0 1017.89 1030.16 63.47 o 9 -4 0 1209.99 1328.00 78.99 o 10 -4 0 2043.64 2106.02 106.09 o 1 -3 0 8508.99 8671.42 161.53 o 2 -3 0 12784.42 12962.98 163.83 o 3 -3 0 2406.54 2534.03 34.11 o 4 -3 0 1718.42 1840.52 45.27 o 5 -3 0 3449.17 3659.77 69.49 o 6 -3 0 2296.95 2365.68 43.14 o 7 -3 0 662.95 691.27 23.34 o 8 -3 0 224.50 216.79 29.94 o 9 -3 0 1213.12 1226.68 73.68 o 10 -3 0 446.71 416.71 46.45 o 0 -2 0 47059.57 39288.12 650.48 o 1 -2 0 7068.98 7264.61 134.57 o 2 -2 0 2253.30 2350.34 29.67 o 3 -2 0 10759.66 10474.87 140.05 o 4 -2 0 22070.04 21653.83 276.45 o 5 -2 0 658.27 707.55 32.41 o 6 -2 0 7629.42 7734.38 125.89 o 7 -2 0 3227.22 3327.12 74.14 o 8 -2 0 2254.16 2315.10 95.10 o 9 -2 0 1382.04 1503.92 80.16 o 10 -2 0 4199.28 3942.51 144.94 o 1 -1 0 2308.37 2528.92 52.97 o 2 -1 0 814.06 796.97 18.36 o 3 -1 0 3884.75 3852.73 61.86 o 4 -1 0 2185.35 2346.83 47.60 o 5 -1 0 720.59 730.04 26.34 o 6 -1 0 3998.92 4027.12 78.64 o 7 -1 0 1221.24 1213.24 59.79 o 8 -1 0 1285.93 1357.74 68.85 o 9 -1 0 432.26 430.26 42.13 o 10 -1 0 306.38 263.91 36.16 o 1 0 0 466.67 481.47 14.55 o 2 0 0 1380.16 1439.10 27.04 o 3 0 0 7294.93 7558.61 159.82 o 4 0 0 33766.79 33194.88 657.44 o 5 0 0 195.76 196.09 13.41 o 6 0 0 9506.13 9521.33 146.69 o 7 0 0 312.01 304.39 28.94 o 8 0 0 2861.55 2978.13 105.06 o 9 0 0 2403.11 2206.29 92.84 o 10 0 0 4058.85 3692.05 133.15 o 1 1 0 2018.70 2148.63 41.29 o 2 1 0 1210.63 1251.72 32.90 o 3 1 0 3894.06 3851.39 88.34 o 4 1 0 2255.06 2330.16 46.90 o 5 1 0 757.73 777.58 27.02 o 6 1 0 3904.56 3819.42 111.05 o 7 1 0 1197.01 1109.06 53.98 o 8 1 0 1282.18 1193.92 60.20 o 9 1 0 484.70 437.94 40.09 o 10 1 0 282.96 290.71 36.69 o 2 2 0 1969.02 1938.75 43.68 o 3 2 0 10190.69 9499.61 177.16 o 4 2 0 22029.17 21143.38 354.54 o 5 2 0 605.32 580.29 22.87 o 6 2 0 7653.30 7417.47 388.79 o 7 2 0 3054.69 2844.56 89.57 o 8 2 0 2371.51 2269.87 85.12 o 9 2 0 1434.78 1399.15 70.17 o 10 2 0 4302.91 3818.53 131.64 o 1 3 0 8841.72 8602.85 146.17 o 3 3 0 2546.51 2614.06 60.49 o 4 3 0 1673.58 1707.17 49.80 o 5 3 0 3585.82 3498.38 126.77 o 6 3 0 2279.40 2258.74 71.51 o 7 3 0 617.66 568.46 36.07 o 8 3 0 183.77 179.22 23.07 o 9 3 0 1267.61 1138.97 61.68 o 10 3 0 457.46 482.93 43.11 o 1 4 0 9426.30 8831.67 167.40 o 4 4 0 8030.90 7839.11 153.45 o 5 4 0 1446.96 1382.43 36.75 o 6 4 0 6477.65 6182.98 140.15 o 7 4 0 8732.41 8426.57 186.40 o 8 4 0 933.53 910.36 48.52 o 9 4 0 1253.48 1196.42 60.62 o 1 5 0 7264.12 6935.52 140.37 o 2 5 0 2418.29 2154.88 87.13 o 5 5 0 4893.79 4870.52 131.05 o 6 5 0 2984.54 2954.36 80.96 o 7 5 0 139.91 146.11 18.48 o 8 5 0 21.00 11.53 9.46 o 9 5 0 1814.36 1601.40 69.36 o 1 6 0 13947.34 13080.33 246.23 o 2 6 0 2189.53 2102.47 87.58 o 2 7 0 1415.65 1092.13 454.79 o 4 7 0 716.95 716.98 42.08 o 2 8 0 1198.37 1068.87 30.21 o 3 8 0 19873.80 18936.99 366.83 o 2 9 0 3396.15 3174.88 69.80 o 3 9 0 1118.02 917.16 94.49 o 2 10 0 848.09 768.67 28.14 o 3 10 0 8003.41 6796.67 123.26 o 2 11 0 8102.80 7300.10 144.22 o 3 11 0 1032.65 921.71 26.89 o 1 12 0 162.79 140.52 15.15 o 2 12 0 400.88 376.55 20.91 o 3 12 0 1545.87 1313.91 35.89 o 1 13 0 168.41 140.71 15.53 o 2 13 0 6242.83 5330.43 116.03 o 3 13 0 296.83 256.05 14.53 o 1 14 0 231.75 166.57 17.53 o 2 14 0 799.94 632.80 30.00 o 1 15 0 644.95 520.75 31.85 o 0 16 0 4643.04 3855.37 111.33 o 1 16 0 999.42 824.72 42.04 o 1 18 0 898.79 739.35 48.05 o -3 -17 1 2287.30 2674.40 112.83 o 1 -17 1 1359.92 1554.09 80.20 o 2 -17 1 674.59 741.11 57.29 o 3 -17 1 1766.85 2018.38 102.20 o -4 -16 1 925.11 1030.19 69.38 o -3 -16 1 517.80 600.09 49.32 o -2 -16 1 487.43 499.68 41.91 o -1 -16 1 1762.48 1909.54 78.08 o 0 -16 1 565.10 717.69 49.84 o 1 -16 1 408.27 501.48 44.20 o 2 -16 1 2099.98 2390.52 104.80 o 3 -16 1 762.32 838.62 63.26 o 4 -16 1 51.79 61.25 23.80 o -5 -15 1 29.99 12.69 16.44 o -4 -15 1 4278.19 4757.75 158.42 o -3 -15 1 883.22 896.06 59.12 o -2 -15 1 173.41 267.43 29.76 o -1 -15 1 647.02 825.27 44.07 o 0 -15 1 3484.32 3900.80 189.97 o 1 -15 1 597.88 777.22 53.70 o 2 -15 1 472.98 506.47 45.63 o 3 -15 1 1101.46 1346.18 78.71 o 4 -15 1 1716.37 1966.88 100.56 o 5 -15 1 950.60 905.89 70.77 o -6 -14 1 196.63 238.06 36.91 o -5 -14 1 270.70 291.78 39.61 o -4 -14 1 2353.68 2562.10 106.75 o -3 -14 1 922.03 987.59 59.31 o -2 -14 1 2399.40 2801.59 65.64 o -1 -14 1 318.73 353.43 21.66 o 0 -14 1 1774.72 2121.44 53.85 o 1 -14 1 239.62 278.01 17.03 o 2 -14 1 5458.57 6343.53 182.20 o 3 -14 1 274.91 379.33 40.70 o 4 -14 1 127.37 126.36 28.52 o 5 -14 1 15.68 53.72 21.92 o 6 -14 1 2054.67 2233.99 116.37 o -7 -13 1 11.46 31.40 21.70 o -6 -13 1 2560.16 2681.29 120.15 o -5 -13 1 82.51 123.16 25.86 o -4 -13 1 6263.49 7922.90 210.63 o -3 -13 1 40.42 55.58 17.58 o -2 -13 1 625.43 766.68 30.29 o -1 -13 1 965.82 1038.90 37.68 o 0 -13 1 13300.63 14810.92 209.81 o 1 -13 1 384.10 444.59 20.75 o 2 -13 1 470.91 519.59 17.66 o 3 -13 1 1477.82 1576.90 80.48 o 4 -13 1 5910.49 6420.15 191.21 o 5 -13 1 1310.49 1452.34 84.45 o 6 -13 1 2326.30 2663.63 123.93 o -7 -12 1 821.94 884.45 68.80 o -6 -12 1 388.19 376.81 43.57 o -5 -12 1 285.25 298.48 36.44 o -4 -12 1 3097.56 3231.73 115.18 o -3 -12 1 1362.67 1537.19 55.61 o -2 -12 1 2264.07 2593.68 59.18 o -1 -12 1 476.51 524.34 24.01 o 0 -12 1 871.95 980.97 32.15 o 1 -12 1 653.01 735.64 25.52 o 2 -12 1 1730.59 1825.23 37.64 o 3 -12 1 50.87 115.45 24.54 o 4 -12 1 81.66 101.23 23.44 o 5 -12 1 194.47 196.11 31.20 o 6 -12 1 2821.04 3155.01 132.29 o 7 -12 1 205.04 260.11 40.15 o -7 -11 1 1622.85 1700.88 94.18 o -6 -11 1 2765.90 3242.42 126.10 o -5 -11 1 96.64 117.11 23.62 o -4 -11 1 7229.68 8144.08 248.12 o -3 -11 1 1140.58 1288.66 61.93 o -2 -11 1 1628.73 1868.31 95.58 o -1 -11 1 4401.76 4714.11 84.85 o 0 -11 1 14763.55 16220.18 220.41 o 1 -11 1 3693.67 3954.97 70.58 o 2 -11 1 1651.00 1700.79 82.36 o 3 -11 1 3583.53 4261.98 138.56 o 4 -11 1 7688.57 8659.03 223.62 o 5 -11 1 1296.66 1344.14 75.81 o 6 -11 1 1996.72 2264.57 105.98 o 7 -11 1 552.90 622.23 58.91 o -8 -10 1 1081.43 1142.56 78.80 o -7 -10 1 1319.88 1505.26 85.54 o -6 -10 1 794.10 847.23 59.92 o -5 -10 1 3020.88 3226.49 66.53 o -4 -10 1 3040.19 3306.53 70.70 o -3 -10 1 731.52 819.41 46.80 o -2 -10 1 2113.32 2306.72 77.16 o -1 -10 1 5078.12 5444.38 143.42 o 0 -10 1 1435.06 1569.55 38.82 o 1 -10 1 79.80 109.58 9.11 o 2 -10 1 6449.75 6522.82 235.42 o 3 -10 1 1493.17 1644.59 74.88 o 4 -10 1 97.07 135.98 24.86 o 5 -10 1 1940.18 2114.65 94.93 o 6 -10 1 2207.67 2496.68 109.42 o 7 -10 1 552.90 757.52 62.47 o -8 -9 1 424.20 405.78 46.94 o -7 -9 1 5735.53 6350.39 192.11 o -6 -9 1 2206.70 2290.93 56.26 o -5 -9 1 219.23 238.87 15.79 o -4 -9 1 5051.35 5384.03 93.05 o -3 -9 1 7564.08 8170.02 189.06 o -2 -9 1 554.47 572.34 34.28 o -1 -9 1 5232.44 5549.38 90.77 o 0 -9 1 5488.55 5930.76 93.33 o 1 -9 1 3003.40 3308.73 90.49 o 2 -9 1 2278.53 2362.82 39.91 o 3 -9 1 6985.34 7551.22 186.99 o 4 -9 1 2200.77 2478.50 96.16 o 5 -9 1 1057.51 1116.56 65.13 o 6 -9 1 2069.82 2289.54 100.90 o 7 -9 1 2326.49 2604.09 115.63 o 8 -9 1 922.73 1013.20 74.98 o -9 -8 1 1076.36 1247.86 83.04 o -8 -8 1 472.73 490.84 49.14 o -7 -8 1 1095.43 1227.42 72.85 o -6 -8 1 2753.83 2847.25 156.44 o -5 -8 1 4798.68 4829.92 87.37 o -4 -8 1 961.00 1002.50 31.03 o -3 -8 1 340.57 387.14 29.88 o -2 -8 1 2020.17 2045.48 67.17 o -1 -8 1 15809.27 16313.38 303.02 o 0 -8 1 1969.55 2143.19 43.58 o 1 -8 1 1915.71 2025.01 38.99 o 2 -8 1 2021.39 2156.09 75.68 o 3 -8 1 8992.08 9524.25 216.36 o 4 -8 1 9.43 13.13 12.52 o 5 -8 1 5585.55 5948.32 92.09 o 6 -8 1 1025.10 1170.34 68.16 o 7 -8 1 1112.34 1238.44 75.31 o 8 -8 1 289.13 335.72 43.78 o -9 -7 1 161.79 168.93 31.42 o -8 -7 1 16.88 9.24 12.65 o -7 -7 1 10514.80 10877.79 173.10 o -6 -7 1 577.03 591.03 26.45 o -5 -7 1 323.73 313.07 17.72 o -4 -7 1 1011.74 1053.61 44.67 o -3 -7 1 18232.48 18374.86 241.22 o -2 -7 1 965.51 1125.82 45.13 o -1 -7 1 12606.65 12851.87 242.27 o 0 -7 1 602.65 641.03 19.87 o 1 -7 1 6024.53 6177.47 88.49 o 2 -7 1 4898.35 5039.70 127.27 o 3 -7 1 10986.37 11468.07 244.67 o 4 -7 1 289.49 310.40 11.05 o 5 -7 1 139.36 191.81 12.85 o 6 -7 1 3513.76 3584.93 70.51 o 7 -7 1 4799.74 5015.51 162.28 o 8 -7 1 935.68 1044.60 71.40 o 9 -7 1 363.88 379.22 47.02 o -9 -6 1 1301.26 1331.13 82.11 o -8 -6 1 99.22 115.75 24.50 o -7 -6 1 1643.57 1701.34 53.82 o -6 -6 1 1955.01 1945.62 50.82 o -5 -6 1 7584.61 7905.42 146.67 o -4 -6 1 2233.18 2345.57 49.75 o -3 -6 1 38.74 64.03 13.54 o -2 -6 1 1999.25 2201.05 65.19 o -1 -6 1 23191.27 23755.04 417.01 o 0 -6 1 2875.90 3262.61 53.85 o 1 -6 1 2894.85 3059.89 47.82 o 2 -6 1 843.43 871.68 41.78 o 3 -6 1 11731.15 12503.77 230.28 o 4 -6 1 251.60 256.31 8.52 o 5 -6 1 6742.48 6851.13 82.87 o 6 -6 1 86.12 87.51 6.94 o 7 -6 1 1536.34 1585.69 81.01 o 8 -6 1 410.98 415.82 44.51 o 9 -6 1 3142.81 3194.27 134.16 o -9 -5 1 849.57 888.96 64.69 o -8 -5 1 285.21 311.78 36.80 o -7 -5 1 9440.96 9361.44 216.30 o -6 -5 1 267.85 247.16 7.05 o -5 -5 1 235.15 233.30 15.27 o -4 -5 1 4196.06 4464.43 91.83 o -3 -5 1 16022.19 16505.69 215.81 o -2 -5 1 1759.70 1897.73 56.92 o -1 -5 1 5388.22 5346.82 110.24 o 0 -5 1 4774.15 5050.09 97.12 o 1 -5 1 9486.95 9716.34 193.36 o 2 -5 1 4131.41 4329.73 128.90 o 3 -5 1 16744.16 17229.95 176.72 o 4 -5 1 1254.46 1327.16 24.06 o 5 -5 1 1147.54 1206.56 25.31 o 6 -5 1 2508.86 2597.81 44.31 o 7 -5 1 5469.89 5647.72 161.99 o 8 -5 1 2153.96 2330.06 102.96 o 9 -5 1 769.17 810.16 63.45 o -10 -4 1 1415.80 1404.03 85.88 o -9 -4 1 1247.89 1248.57 75.32 o -8 -4 1 1674.76 1707.49 46.42 o -7 -4 1 1944.85 2028.70 33.12 o -6 -4 1 1335.06 1288.78 27.79 o -5 -4 1 7918.19 7927.33 94.12 o -4 -4 1 6827.23 6959.02 152.14 o -3 -4 1 1048.45 1103.03 28.01 o -2 -4 1 5921.24 6122.82 129.15 o -1 -4 1 21040.19 20557.22 357.60 o 0 -4 1 2453.39 2523.00 52.26 o 1 -4 1 1256.37 1299.24 27.01 o 2 -4 1 6167.53 6259.85 88.88 o 3 -4 1 7646.33 7786.38 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