#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:27:41 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181169 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/48/2224861.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_2224861_Fobs loop_ _publ_author_name 'Fazaeli, Yousef' 'Amini, Mostafa M.' 'Ng, Seik Weng' _publ_section_title ; Bis(\m-2-methyl-8-oxidoquinolin-1-ium-\k^2^O:O)bis[(acetato-\k^2^O,O')(2-methyl-8-oxidoquinolin-1-ium-\kO)bis(nitrato-\k^2^O,O')lanthanum(III)] ; _journal_coeditor_code BT5149 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m163 _journal_volume 66 _journal_year 2010 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 104.820 _cell_angle_gamma 90.000 _cell_length_a 11.3686 _cell_length_b 17.5807 _cell_length_c 13.0265 _exptl_crystal_F_000 1272.00 _reflns_d_resolution_high 0.7697 _cod_data_source_file bt5149Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P21/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 335.69 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x+1/2, -y+1/2, z+1/2' '-x, -y, -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 0 438.76 940.68 34.34 o 4 0 0 6796.89 5916.69 112.70 o 6 0 0 43966.57 44332.20 700.64 o 8 0 0 153.66 145.47 23.35 o 10 0 0 2868.19 2959.03 164.26 o 12 0 0 3700.18 3888.70 208.12 o 14 0 0 1.06 -0.84 67.50 o 1 1 0 86722.00 81080.78 1022.35 o 2 1 0 56.65 86.35 5.36 o 3 1 0 356.23 222.67 12.42 o 4 1 0 3178.88 3754.38 62.23 o 5 1 0 26981.96 26882.00 369.82 o 6 1 0 1327.16 1330.56 41.12 o 7 1 0 1582.35 1457.89 52.39 o 8 1 0 495.31 426.37 23.26 o 9 1 0 443.85 433.55 32.59 o 10 1 0 223.42 239.12 46.91 o 11 1 0 5534.76 5570.64 173.10 o 12 1 0 3.62 22.66 37.60 o 13 1 0 686.08 591.83 162.52 o 14 1 0 116.05 10.35 46.05 o 0 2 0 98521.43 100469.52 1590.61 o 1 2 0 16386.22 15740.18 175.87 o 2 2 0 29.76 32.21 4.49 o 3 2 0 14159.85 12881.10 219.56 o 4 2 0 1198.11 1180.74 25.38 o 5 2 0 1221.54 1173.48 41.45 o 6 2 0 17907.46 17427.56 344.13 o 7 2 0 1515.27 1645.99 42.37 o 8 2 0 4.26 5.91 14.36 o 9 2 0 3256.81 3168.54 83.49 o 10 2 0 3255.74 3280.36 163.22 o 11 2 0 169.49 185.87 55.51 o 12 2 0 2251.84 2134.37 183.65 o 13 2 0 155.13 118.74 52.24 o 14 2 0 3.87 -41.79 45.67 o 1 3 0 2326.69 3099.27 66.85 o 2 3 0 13040.67 13528.22 155.54 o 3 3 0 858.92 643.27 16.77 o 4 3 0 22468.71 23978.90 321.98 o 5 3 0 6190.71 6029.39 84.10 o 6 3 0 5680.21 5538.26 81.25 o 7 3 0 4041.06 3993.88 69.74 o 8 3 0 5941.16 5528.90 113.89 o 9 3 0 394.62 391.79 33.52 o 10 3 0 984.28 1029.32 70.65 o 11 3 0 3551.66 3459.09 183.65 o 12 3 0 108.44 46.56 58.40 o 13 3 0 300.37 252.00 59.42 o 14 3 0 541.10 441.60 150.35 o 0 4 0 133.34 63.44 16.14 o 1 4 0 5181.08 5269.61 76.41 o 2 4 0 3661.21 3384.27 48.13 o 3 4 0 25872.62 25098.54 282.70 o 4 4 0 1047.76 1295.43 38.14 o 5 4 0 831.38 826.83 33.79 o 6 4 0 5528.25 5737.50 108.08 o 7 4 0 5347.26 5249.09 107.61 o 8 4 0 26.98 54.25 19.61 o 9 4 0 6275.73 6455.50 133.30 o 10 4 0 409.80 409.49 38.11 o 11 4 0 3.06 -20.44 32.60 o 12 4 0 419.90 372.75 57.04 o 13 4 0 715.98 813.48 79.89 o 14 4 0 15.55 16.73 77.40 o 1 5 0 8930.81 9763.11 116.49 o 2 5 0 26821.18 26781.88 298.66 o 3 5 0 377.79 451.66 16.76 o 4 5 0 15354.58 15416.12 184.45 o 5 5 0 1852.50 1801.48 50.61 o 6 5 0 221.21 291.80 24.27 o 7 5 0 918.27 985.00 44.69 o 8 5 0 9412.44 9621.01 252.47 o 9 5 0 24.22 26.35 21.68 o 10 5 0 1725.39 1777.63 134.71 o 11 5 0 686.15 629.88 64.63 o 12 5 0 161.95 136.73 47.58 o 13 5 0 6.26 11.85 42.95 o 0 6 0 932.32 913.65 28.77 o 1 6 0 1573.58 1385.96 29.91 o 2 6 0 4500.16 4884.91 75.73 o 3 6 0 46913.70 48816.30 535.54 o 4 6 0 798.00 854.16 24.34 o 5 6 0 4047.34 4111.82 64.07 o 6 6 0 686.92 697.38 35.40 o 7 6 0 7180.66 6932.01 131.61 o 8 6 0 116.51 153.10 25.36 o 9 6 0 7866.55 7449.26 153.63 o 10 6 0 3.84 -26.47 22.00 o 11 6 0 245.95 215.63 89.63 o 12 6 0 75.73 29.27 38.85 o 13 6 0 1651.85 1752.53 174.54 o 1 7 0 11937.59 13079.63 155.31 o 2 7 0 44463.95 44629.18 565.08 o 3 7 0 1479.12 1705.50 35.44 o 4 7 0 5206.13 5194.74 81.48 o 5 7 0 7.84 16.36 8.70 o 6 7 0 57.82 44.45 32.87 o 7 7 0 890.83 991.49 77.96 o 8 7 0 10898.98 11249.49 194.88 o 9 7 0 174.92 156.60 29.24 o 10 7 0 1153.16 1170.88 59.48 o 11 7 0 31.31 49.79 28.07 o 12 7 0 386.61 425.58 60.23 o 13 7 0 240.37 241.69 56.14 o 0 8 0 14064.11 14612.23 359.16 o 1 8 0 2104.64 1970.08 61.47 o 2 8 0 1738.74 1604.09 35.02 o 3 8 0 19713.68 20009.58 255.91 o 4 8 0 130.95 174.72 13.76 o 5 8 0 1129.46 1117.89 41.15 o 6 8 0 5550.49 5590.09 120.21 o 7 8 0 2466.17 2583.64 73.91 o 8 8 0 279.56 275.78 31.99 o 9 8 0 4839.80 4784.40 115.42 o 10 8 0 87.76 94.61 33.71 o 11 8 0 216.17 163.84 40.38 o 12 8 0 1317.04 1258.99 87.99 o 13 8 0 796.60 735.06 130.63 o 1 9 0 18935.73 19710.96 229.48 o 2 9 0 3966.39 3951.63 75.69 o 3 9 0 208.11 183.13 19.27 o 4 9 0 822.60 750.04 25.79 o 5 9 0 4847.03 4760.31 76.81 o 6 9 0 783.88 802.54 50.37 o 7 9 0 6803.90 7073.23 137.29 o 8 9 0 2854.27 2976.40 93.09 o 9 9 0 60.13 66.40 31.97 o 10 9 0 371.74 352.57 39.60 o 11 9 0 2169.95 2418.00 88.31 o 12 9 0 322.79 322.25 57.01 o 13 9 0 263.32 329.03 88.51 o 0 10 0 7765.26 7629.33 143.09 o 1 10 0 1455.38 1375.01 36.43 o 2 10 0 4672.00 4970.48 74.60 o 3 10 0 24.26 19.33 11.27 o 4 10 0 6900.83 7137.75 102.81 o 5 10 0 12.78 10.36 12.04 o 6 10 0 9985.61 10127.64 171.86 o 7 10 0 9.01 -2.81 18.94 o 8 10 0 305.25 284.94 33.12 o 9 10 0 526.60 502.77 43.01 o 10 10 0 1728.87 1711.55 92.20 o 11 10 0 4.19 100.78 45.75 o 12 10 0 1708.08 1684.03 149.63 o 1 11 0 8655.92 8558.27 136.98 o 2 11 0 114.16 82.17 17.25 o 3 11 0 714.81 782.28 34.79 o 4 11 0 432.35 538.99 24.06 o 5 11 0 9132.49 9289.56 155.88 o 6 11 0 568.84 605.20 102.38 o 7 11 0 4038.77 4246.11 196.93 o 8 11 0 25.09 -27.51 28.72 o 9 11 0 900.62 754.86 65.00 o 10 11 0 15.54 7.51 32.88 o 11 11 0 2465.87 2599.56 140.19 o 12 11 0 77.82 94.97 47.15 o 0 12 0 13349.71 13538.29 237.17 o 1 12 0 10.51 13.47 12.58 o 2 12 0 2124.65 2049.84 55.28 o 3 12 0 1132.51 1263.06 45.05 o 4 12 0 3756.59 3808.38 83.80 o 5 12 0 96.51 87.30 27.84 o 6 12 0 5566.91 5313.60 146.18 o 7 12 0 14.02 40.81 29.88 o 8 12 0 90.40 77.43 65.32 o 9 12 0 138.92 66.80 37.04 o 10 12 0 1458.81 1418.28 170.74 o 11 12 0 61.87 41.15 41.00 o 12 12 0 1051.18 1194.75 243.34 o 1 13 0 9251.63 9052.94 193.46 o 2 13 0 1646.91 1656.11 51.16 o 3 13 0 787.04 725.10 36.34 o 4 13 0 906.48 790.82 51.85 o 5 13 0 6733.74 7145.75 173.34 o 6 13 0 37.34 19.35 29.35 o 7 13 0 3115.23 3109.21 113.60 o 8 13 0 394.86 453.79 69.32 o 9 13 0 356.59 356.93 51.87 o 10 13 0 250.20 221.12 51.74 o 11 13 0 1374.85 1429.65 95.71 o 0 14 0 9485.00 9468.89 290.79 o 1 14 0 1034.68 1085.15 63.93 o 2 14 0 2244.52 2293.44 84.61 o 3 14 0 3173.64 3009.01 185.06 o 4 14 0 994.21 1035.02 69.81 o 5 14 0 195.89 174.37 35.36 o 6 14 0 3968.18 4122.96 129.72 o 7 14 0 31.75 39.91 32.47 o 8 14 0 0.73 -34.47 37.66 o 9 14 0 1001.03 1097.36 79.30 o 10 14 0 1371.66 1339.39 98.70 o 11 14 0 45.26 39.72 43.54 o 1 15 0 1980.58 1978.93 83.26 o 2 15 0 5209.09 5044.12 137.68 o 3 15 0 63.24 76.35 27.92 o 4 15 0 5291.38 5271.51 219.14 o 5 15 0 1071.20 1071.22 99.47 o 6 15 0 4.78 -11.70 40.85 o 7 15 0 338.13 204.78 60.87 o 8 15 0 2202.34 2157.94 102.46 o 9 15 0 470.46 554.72 63.50 o 10 15 0 857.34 867.51 115.73 o 0 16 0 262.40 271.24 58.15 o 1 16 0 1307.03 1493.91 75.76 o 2 16 0 664.38 735.39 55.54 o 3 16 0 7362.82 7612.80 184.56 o 4 16 0 818.33 984.68 98.14 o 5 16 0 94.74 81.84 40.54 o 6 16 0 59.08 59.15 49.17 o 7 16 0 1032.85 967.31 107.19 o 8 16 0 171.36 234.31 73.91 o 9 16 0 2621.70 2773.80 184.67 o 10 16 0 338.18 420.70 96.70 o 1 17 0 138.36 163.04 37.65 o 2 17 0 5686.90 5623.05 156.65 o 3 17 0 180.14 330.85 76.25 o 4 17 0 2845.31 3195.31 173.45 o 5 17 0 62.99 2.99 37.71 o 6 17 0 487.65 298.84 72.91 o 7 17 0 41.07 -66.47 44.32 o 8 17 0 2613.73 2697.08 180.53 o 9 17 0 172.42 177.19 72.63 o 0 18 0 130.99 113.73 53.71 o 1 18 0 748.15 643.25 58.21 o 2 18 0 11.09 40.03 33.30 o 3 18 0 4155.52 4617.52 214.75 o 4 18 0 5.34 16.66 45.83 o 5 18 0 28.76 39.87 52.30 o 6 18 0 190.34 94.29 55.85 o 7 18 0 1240.80 1415.80 133.60 o 8 18 0 166.18 180.85 74.38 o 1 19 0 377.78 456.78 54.07 o 2 19 0 2246.93 2378.22 104.48 o 3 19 0 0.12 30.20 46.87 o 4 19 0 997.74 1102.91 113.27 o 5 19 0 392.15 400.61 86.31 o 6 19 0 105.32 36.91 54.33 o 7 19 0 178.79 186.75 72.10 o 0 20 0 1204.53 1284.41 116.17 o 1 20 0 316.22 238.57 48.93 o 2 20 0 296.49 203.89 46.83 o 3 20 0 1484.14 1604.03 133.20 o 4 20 0 83.54 98.80 60.81 o 5 20 0 154.67 -38.01 53.92 o 6 20 0 817.78 101.52 56.96 o 1 21 0 1318.43 1397.52 89.50 o 2 21 0 523.23 636.14 99.42 o 3 21 0 0.87 -10.02 49.07 o 4 21 0 220.83 237.54 75.81 o 5 21 0 875.04 817.24 114.85 o 0 22 0 1648.26 1779.22 146.82 o 1 22 0 61.90 45.73 43.63 o 2 22 0 281.68 303.68 83.38 o 3 22 0 20.50 12.58 56.30 o -13 0 1 2351.33 2456.92 172.19 o -11 0 1 429.73 373.93 79.52 o -9 0 1 1723.94 1690.33 67.45 o -7 0 1 12091.55 11582.04 380.22 o -5 0 1 11913.71 10758.43 194.34 o -3 0 1 3501.23 4018.47 80.45 o -1 0 1 9671.51 13230.79 279.31 o 3 0 1 1846.56 1465.24 42.19 o 5 0 1 26733.87 27668.34 445.87 o 7 0 1 556.79 602.22 33.60 o 9 0 1 4920.60 5205.26 211.88 o 11 0 1 1724.98 1751.93 136.28 o 13 0 1 119.26 82.01 67.83 o -14 1 1 814.64 633.43 80.15 o -13 1 1 113.46 115.10 50.12 o -12 1 1 1718.07 1930.67 171.38 o -11 1 1 255.04 246.61 47.69 o -10 1 1 85.73 137.28 38.00 o -9 1 1 594.53 528.69 36.58 o -8 1 1 8401.92 8263.63 122.17 o -7 1 1 777.27 877.11 30.79 o -6 1 1 26924.27 27457.30 319.05 o -5 1 1 1858.21 2051.78 52.59 o -4 1 1 398.87 273.59 14.16 o -3 1 1 1373.72 1215.65 28.43 o -2 1 1 22214.49 19200.80 246.36 o -1 1 1 1.20 -6.63 4.42 o 0 1 1 34432.81 31846.65 403.89 o 1 1 1 728.95 906.53 17.86 o 2 1 1 6734.54 7656.53 92.20 o 3 1 1 1700.90 2055.37 33.48 o 4 1 1 28113.13 28507.17 364.69 o 5 1 1 1361.16 1194.30 50.65 o 6 1 1 6458.35 6202.30 210.91 o 7 1 1 856.03 804.03 26.75 o 8 1 1 3807.97 3882.95 87.48 o 9 1 1 7.19 1.10 24.74 o 10 1 1 4100.95 3937.85 134.36 o 11 1 1 310.12 295.31 50.82 o 12 1 1 0.27 -49.59 33.06 o 13 1 1 2.33 -54.95 36.63 o 14 1 1 542.63 483.78 129.20 o -14 2 1 168.92 223.97 59.85 o -13 2 1 1996.83 2087.68 113.85 o -12 2 1 76.87 56.33 40.74 o -11 2 1 468.58 472.15 57.18 o -10 2 1 1612.21 1722.01 88.40 o -9 2 1 941.22 920.68 47.67 o -8 2 1 2.42 9.31 17.00 o -7 2 1 10250.77 9721.21 150.43 o -6 2 1 1698.05 1580.55 41.79 o -5 2 1 4003.12 3756.52 67.68 o -4 2 1 17126.78 15783.69 186.63 o -3 2 1 4895.31 5085.70 68.89 o -2 2 1 294.89 384.05 13.16 o -1 2 1 5954.45 6239.33 86.28 o 0 2 1 4364.51 4339.96 53.19 o 1 2 1 119.06 144.09 8.81 o 2 2 1 17606.98 17704.48 233.57 o 3 2 1 5324.18 5161.62 84.01 o 4 2 1 375.09 363.51 20.24 o 5 2 1 3304.33 3171.72 50.97 o 6 2 1 3736.32 3758.51 60.64 o 7 2 1 496.80 536.28 21.33 o 8 2 1 3155.44 3435.16 97.41 o 9 2 1 3595.54 3580.05 103.15 o 10 2 1 156.31 134.52 74.89 o 11 2 1 863.83 913.06 72.87 o 12 2 1 551.03 507.18 64.50 o 13 2 1 281.86 280.79 68.77 o -14 3 1 452.61 410.54 101.20 o -13 3 1 127.36 121.48 47.96 o -12 3 1 365.26 352.26 58.78 o -11 3 1 2435.97 2177.96 142.38 o -10 3 1 78.72 49.37 25.78 o -9 3 1 3519.99 3395.45 289.63 o -8 3 1 4386.16 4241.45 96.35 o -7 3 1 165.54 187.09 23.51 o -6 3 1 2854.05 2908.65 53.97 o -5 3 1 22046.91 22333.63 307.86 o -4 3 1 383.32 457.49 17.78 o -3 3 1 3230.29 3231.56 49.13 o -2 3 1 36761.46 38955.62 425.30 o -1 3 1 128.78 120.31 6.50 o 0 3 1 3948.11 4571.45 57.16 o 1 3 1 6456.27 7269.99 87.38 o 2 3 1 5660.06 5014.30 65.25 o 3 3 1 8651.23 9084.58 134.13 o 4 3 1 6664.80 6225.79 103.64 o 5 3 1 3685.63 3551.77 73.54 o 6 3 1 268.73 186.48 20.44 o 7 3 1 2793.35 2688.09 69.65 o 8 3 1 2824.21 3074.08 79.57 o 9 3 1 467.61 430.22 34.89 o 10 3 1 1583.73 1697.96 88.25 o 11 3 1 2773.60 2453.33 206.18 o 12 3 1 15.26 -1.55 31.15 o 13 3 1 241.03 108.35 143.94 o -14 4 1 332.92 107.37 155.61 o -13 4 1 569.89 604.65 123.11 o -12 4 1 270.56 287.19 62.84 o -11 4 1 1084.40 1020.61 76.81 o -10 4 1 5554.27 5691.84 128.48 o -9 4 1 1341.38 1361.22 57.44 o -8 4 1 2889.94 2897.95 79.12 o -7 4 1 4086.01 3936.63 68.22 o -6 4 1 2760.45 2691.33 51.04 o -5 4 1 728.94 837.54 27.53 o -4 4 1 20210.30 19041.61 222.74 o -3 4 1 3907.47 3216.82 49.77 o -2 4 1 7700.30 7561.53 94.12 o -1 4 1 56.87 25.06 7.50 o 0 4 1 15488.14 15022.90 170.72 o 1 4 1 13220.86 12372.27 164.17 o 2 4 1 7545.92 7549.63 93.97 o 3 4 1 4003.70 4181.95 83.44 o 4 4 1 930.09 985.35 34.21 o 5 4 1 42.76 35.45 16.25 o 6 4 1 5890.26 6004.54 112.33 o 7 4 1 988.62 1096.14 57.41 o 8 4 1 2420.18 2501.53 72.31 o 9 4 1 1329.42 1271.09 55.66 o 10 4 1 1112.80 1099.79 74.82 o 11 4 1 160.35 126.57 42.55 o 12 4 1 1522.46 1572.23 94.67 o 13 4 1 116.17 245.32 56.81 o -14 5 1 1.50 -10.34 43.64 o -13 5 1 26.31 -16.17 39.46 o -12 5 1 12.58 1.41 36.77 o -11 5 1 4377.15 4270.85 199.03 o -10 5 1 12.55 42.41 23.78 o -9 5 1 5251.18 5361.43 120.32 o -8 5 1 806.69 763.39 42.51 o -7 5 1 130.29 182.40 23.48 o -6 5 1 47.91 79.99 16.43 o -5 5 1 17171.58 17223.50 207.93 o -4 5 1 88.44 90.26 11.44 o -3 5 1 11822.37 11038.74 135.41 o -2 5 1 1916.46 2179.51 40.42 o -1 5 1 8285.63 8616.90 123.52 o 0 5 1 86.97 142.15 7.59 o 1 5 1 44398.59 45751.55 687.96 o 2 5 1 6.66 0.97 6.91 o 3 5 1 19617.47 20132.11 231.87 o 4 5 1 17.13 27.25 18.46 o 5 5 1 5712.40 5641.66 103.76 o 6 5 1 0.22 1.58 14.29 o 7 5 1 10064.28 10136.96 172.37 o 8 5 1 105.88 102.21 24.01 o 9 5 1 884.68 858.44 58.67 o 10 5 1 2.33 -2.11 22.30 o 11 5 1 2323.49 2451.04 111.48 o 12 5 1 32.79 16.25 38.48 o 13 5 1 1055.48 1004.85 86.31 o -13 6 1 21.54 -42.63 41.35 o -12 6 1 82.49 68.85 42.69 o -11 6 1 368.46 276.19 47.75 o -10 6 1 7340.80 7702.09 158.20 o -9 6 1 206.91 201.24 30.16 o -8 6 1 3314.59 3283.21 113.67 o -7 6 1 131.59 117.27 22.36 o -6 6 1 1883.86 1958.19 42.27 o -5 6 1 183.11 294.34 25.51 o -4 6 1 13123.77 12646.09 157.02 o -3 6 1 1796.12 1983.04 37.89 o -2 6 1 314.92 311.05 12.73 o -1 6 1 1246.25 1287.22 33.16 o 0 6 1 8345.20 8016.04 98.95 o 1 6 1 214.67 203.22 11.09 o 2 6 1 62281.89 64801.02 702.00 o 3 6 1 232.04 240.15 18.94 o 4 6 1 102.82 108.43 9.65 o 5 6 1 84.91 101.12 17.09 o 6 6 1 8259.06 8079.68 141.93 o 7 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