#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:23:45 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180859 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/90/2019034.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_2019034_Fobs loop_ _publ_author_name 'Savchenkov, Anton V.' 'Vologzhanina, Anna V.' 'Serezhkina, Larisa B.' 'Pushkin, Denis V.' 'Serezhkin, Viktor N.' _publ_section_title ; The first uranyl complexes with valerate ions ; _journal_coeditor_code FA3320 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 721 _journal_page_last 726 _journal_volume 69 _journal_year 2013 _space_group_IT_number 20 _symmetry_space_group_name_Hall 'C 2c 2' _symmetry_space_group_name_H-M 'C 2 2 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 17.2939 _cell_length_b 23.4047 _cell_length_c 20.8624 _exptl_crystal_F_000 4672.00 _reflns_d_resolution_high 0.7570 _cod_data_source_file fa3320IIsup3.hkl _cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' or in C222(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 1057.55 _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, y, -z+1/2' 'x, -y, -z' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, z+1/2' '-x+1/2, y+1/2, -z+1/2' 'x+1/2, -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 0 0 12342.74 27586.78 1210.71 o 4 0 0 50405.98 36777.57 2567.98 o 6 0 0 784825.06 742724.50 37001.33 o 8 0 0 54503.84 60190.82 3197.36 o 10 0 0 13272.81 15779.91 1115.24 o 12 0 0 367450.59 348959.34 17575.39 o 14 0 0 53255.77 58444.80 5309.17 o 16 0 0 1583.38 2033.53 1923.61 o 18 0 0 50783.92 47639.61 5199.25 o 20 0 0 15915.16 13619.17 3275.64 o 22 0 0 733.71 1352.02 2956.87 o 3 1 0 1100807.75 1087141.00 44614.32 o 5 1 0 1600.14 1657.70 360.15 o 7 1 0 18366.71 20239.63 1269.26 o 9 1 0 496650.38 527427.50 18632.53 o 11 1 0 204.32 540.55 678.35 o 13 1 0 53558.94 41517.03 4100.04 o 15 1 0 169932.59 165614.47 9128.85 o 17 1 0 271.55 -787.44 1317.02 o 19 1 0 2556.76 2599.50 1764.17 o 21 1 0 12925.58 13200.32 5050.85 o 0 2 0 1118408.00 1018901.81 48067.30 o 2 2 0 113846.23 123344.78 3855.14 o 4 2 0 42228.82 56103.41 2493.39 o 6 2 0 169993.56 158438.95 6632.97 o 8 2 0 140246.34 149051.48 6258.39 o 10 2 0 6653.06 16593.40 2569.04 o 12 2 0 78597.59 84953.45 3840.97 o 14 2 0 3107.04 3610.33 1193.22 o 16 2 0 1318.82 11207.68 3204.19 o 18 2 0 9706.13 9328.04 1867.25 o 20 2 0 127.55 -634.70 1760.16 o 22 2 0 25.73 8883.64 2284.03 o 1 3 0 47559.15 43750.13 2500.52 o 3 3 0 90935.66 124867.95 5289.94 o 5 3 0 1729.37 4589.59 384.74 o 7 3 0 7783.92 13868.63 1208.13 o 9 3 0 51675.25 50556.68 2503.75 o 11 3 0 75352.05 74757.55 3419.11 o 13 3 0 5820.00 19153.39 1770.92 o 15 3 0 12816.50 9887.51 1584.19 o 17 3 0 40261.70 33149.22 4220.95 o 19 3 0 6044.36 15288.09 6589.74 o 21 3 0 195.42 81.80 4198.97 o 0 4 0 26927.12 14129.37 751.36 o 2 4 0 122247.97 99692.16 3588.32 o 4 4 0 8238.30 18191.23 1407.10 o 6 4 0 78193.48 58287.54 2245.93 o 8 4 0 338098.19 361809.88 14930.34 o 10 4 0 10920.43 20454.98 1640.31 o 12 4 0 9407.11 10986.30 1089.39 o 14 4 0 94919.50 87939.57 4045.43 o 16 4 0 8848.85 14744.79 1906.65 o 18 4 0 4744.95 6193.54 1763.81 o 20 4 0 42663.36 36205.41 3297.97 o 22 4 0 192.94 3956.31 2226.08 o 1 5 0 26441.78 23450.68 804.55 o 3 5 0 451894.31 469476.78 15777.43 o 5 5 0 69799.25 68250.64 2276.92 o 7 5 0 12876.62 19564.70 993.74 o 9 5 0 109248.91 101770.72 4501.01 o 11 5 0 187720.89 172642.67 7410.51 o 13 5 0 4432.51 7781.15 1370.27 o 15 5 0 16679.82 13964.38 1215.61 o 17 5 0 152262.44 139194.69 8031.37 o 19 5 0 14040.35 19797.62 3259.15 o 21 5 0 6507.35 7908.24 2263.99 o 0 6 0 31101.27 22869.78 3583.41 o 2 6 0 66635.77 78898.25 2619.54 o 4 6 0 12513.87 9859.27 721.14 o 6 6 0 176921.25 184574.41 5926.86 o 8 6 0 293587.97 287808.16 10287.17 o 10 6 0 51122.73 48481.67 3644.31 o 12 6 0 60156.54 68052.25 3293.95 o 14 6 0 85586.74 73562.40 3592.80 o 16 6 0 38472.50 41650.41 2367.81 o 18 6 0 9022.80 9185.79 1960.19 o 20 6 0 52472.74 49706.89 3967.52 o 22 6 0 4920.83 4524.36 5677.40 o 1 7 0 9718.97 8906.11 531.12 o 3 7 0 38347.44 44329.87 1572.23 o 5 7 0 1929.97 8163.94 515.19 o 7 7 0 49332.73 67069.38 3099.60 o 9 7 0 4059.62 5805.67 637.96 o 11 7 0 31566.76 38630.77 2143.67 o 13 7 0 33421.23 32108.27 3945.98 o 15 7 0 984.72 1396.48 853.80 o 17 7 0 63953.50 56744.14 5957.70 o 19 7 0 37113.15 42926.80 3639.07 o 21 7 0 81.65 -3491.07 1962.56 o 0 8 0 132599.91 131560.31 5527.13 o 2 8 0 4335.01 4244.96 421.20 o 4 8 0 53681.34 53569.67 1897.74 o 6 8 0 20704.50 21022.20 1565.81 o 8 8 0 20220.14 20496.83 944.68 o 10 8 0 48969.61 59084.20 5002.98 o 12 8 0 2968.17 7369.41 1374.27 o 14 8 0 8849.29 9237.33 1147.08 o 16 8 0 35391.84 50131.80 7227.78 o 18 8 0 3145.54 3646.59 1827.71 o 20 8 0 3814.08 -510.60 1899.58 o 22 8 0 11013.65 10496.97 2647.50 o 1 9 0 31717.29 40726.25 1528.36 o 3 9 0 209592.64 200865.06 6451.06 o 5 9 0 5441.47 7201.88 1012.58 o 7 9 0 11401.10 19837.33 1831.37 o 9 9 0 87414.12 87129.17 2997.84 o 11 9 0 647.32 221.55 607.78 o 13 9 0 3607.29 15702.95 3089.41 o 15 9 0 72893.70 71310.35 3671.02 o 17 9 0 1021.55 1971.16 2006.05 o 19 9 0 18170.55 21557.65 5605.95 o 21 9 0 7396.11 7560.89 2455.80 o 0 10 0 1046740.00 1022716.94 41122.84 o 2 10 0 12080.44 10657.26 645.35 o 4 10 0 10116.01 16797.40 1306.80 o 6 10 0 345597.09 301558.66 9625.27 o 8 10 0 380.89 5330.94 863.96 o 10 10 0 1113.86 12647.42 1250.52 o 12 10 0 150265.83 141701.56 6386.98 o 14 10 0 11064.15 17674.77 2629.83 o 16 10 0 1907.94 8296.37 1308.44 o 18 10 0 26755.13 23014.08 6259.98 o 20 10 0 5293.90 6522.42 2186.51 o 1 11 0 3400.31 29846.56 1432.83 o 3 11 0 561677.25 501488.31 15797.86 o 5 11 0 3584.70 9792.44 665.01 o 7 11 0 27610.94 37702.12 2123.87 o 9 11 0 222443.45 209897.69 6835.69 o 11 11 0 465.87 11608.23 1013.50 o 13 11 0 24118.01 20710.37 2046.46 o 15 11 0 90776.95 89078.91 4440.88 o 17 11 0 2234.05 6387.33 1400.65 o 19 11 0 49.69 -3163.83 1715.72 o 21 11 0 7515.00 6306.00 4979.41 o 0 12 0 789058.63 782240.63 31598.17 o 2 12 0 88601.09 126471.59 4406.41 o 4 12 0 68835.12 74036.30 2607.18 o 6 12 0 195703.44 189795.63 6160.66 o 8 12 0 41986.04 39530.87 2363.63 o 10 12 0 54228.25 50059.68 2213.62 o 12 12 0 57082.22 57136.29 2582.95 o 14 12 0 37.47 8345.40 1661.31 o 16 12 0 16037.17 14825.85 1691.29 o 18 12 0 5575.67 4941.76 2010.23 o 20 12 0 426.60 -2710.64 2302.84 o 1 13 0 163880.31 204911.06 6640.97 o 3 13 0 90255.26 102711.97 3511.02 o 5 13 0 57736.90 60035.25 2176.04 o 7 13 0 144393.63 127109.85 4263.72 o 9 13 0 54674.48 46621.22 1905.05 o 11 13 0 16560.43 23974.88 1464.40 o 13 13 0 53665.14 44093.43 2225.33 o 15 13 0 8483.73 7510.05 1380.49 o 17 13 0 7889.30 5686.00 1458.35 o 19 13 0 5530.86 5287.18 4089.05 o 0 14 0 45186.43 41153.35 2724.10 o 2 14 0 150535.20 152437.77 5053.48 o 4 14 0 43622.88 47483.10 2283.31 o 6 14 0 13890.53 16594.79 1107.68 o 8 14 0 86432.13 94318.37 3280.51 o 10 14 0 22372.84 20577.90 1936.88 o 12 14 0 118.71 -3.02 792.87 o 14 14 0 27298.87 28597.13 2618.21 o 16 14 0 5599.89 5844.08 1488.87 o 18 14 0 859.14 1543.06 1899.04 o 20 14 0 8032.05 7661.47 4649.64 o 1 15 0 36727.61 46332.07 1791.73 o 3 15 0 19130.08 17985.66 1133.12 o 5 15 0 65096.89 65376.48 2548.63 o 7 15 0 28071.88 32316.81 1485.70 o 9 15 0 6074.12 5590.03 762.60 o 11 15 0 54875.03 52839.50 2819.14 o 13 15 0 2390.91 1632.02 957.28 o 15 15 0 1771.92 -680.34 1829.39 o 17 15 0 41151.99 36463.68 7551.55 o 19 15 0 62.44 -3066.79 3770.28 o 0 16 0 29446.49 23178.90 1678.08 o 2 16 0 31816.77 25218.27 1232.47 o 4 16 0 3.63 -137.62 515.09 o 6 16 0 30087.82 33109.01 1524.07 o 8 16 0 59464.11 60191.86 2348.67 o 10 16 0 5783.44 5412.64 1007.28 o 12 16 0 7243.78 4218.54 1340.45 o 14 16 0 38630.30 34352.36 2454.07 o 16 16 0 7319.41 2577.55 4402.32 o 18 16 0 3376.12 1503.77 2293.26 o 1 17 0 26692.98 33921.64 1557.04 o 3 17 0 22396.09 23113.10 1204.22 o 5 17 0 428.89 2163.64 897.96 o 7 17 0 46515.67 38350.90 2016.92 o 9 17 0 4663.96 5694.29 1055.90 o 11 17 0 10613.27 16022.65 1938.85 o 13 17 0 28337.95 29090.65 2293.84 o 15 17 0 77.45 -1567.58 2001.15 o 17 17 0 17238.60 19316.99 3242.66 o 19 17 0 20826.27 20148.45 5188.25 o 0 18 0 58.48 -678.93 779.85 o 2 18 0 20997.56 25565.30 1347.02 o 4 18 0 45071.40 47565.62 2951.02 o 6 18 0 1274.47 1724.48 919.54 o 8 18 0 4.41 4104.91 1041.53 o 10 18 0 60468.30 62434.60 3516.04 o 12 18 0 615.26 -485.47 1328.90 o 14 18 0 1915.45 2626.04 1554.89 o 16 18 0 40395.88 41272.56 5770.83 o 18 18 0 325.75 -3188.80 2429.57 o 1 19 0 22632.53 28126.84 1270.23 o 3 19 0 392.67 874.32 872.36 o 5 19 0 12563.62 14933.98 2030.81 o 7 19 0 45255.54 58668.32 2778.08 o 9 19 0 5279.56 4716.47 1130.13 o 11 19 0 46.71 -280.32 1342.31 o 13 19 0 25543.48 23987.98 2238.23 o 15 19 0 4512.24 777.40 1587.84 o 17 19 0 919.59 -3674.25 2234.34 o 0 20 0 55166.84 48173.06 3519.60 o 2 20 0 13080.41 12632.81 1064.67 o 4 20 0 13524.75 14608.67 1314.60 o 6 20 0 16589.14 17425.90 1437.50 o 8 20 0 969.25 857.49 1025.92 o 10 20 0 20048.44 24177.60 2127.64 o 12 20 0 16138.05 13187.99 1874.96 o 14 20 0 1126.83 -1068.34 1522.40 o 16 20 0 12166.29 12284.85 2099.29 o 1 21 0 2.76 765.17 992.45 o 3 21 0 36822.25 35479.66 1736.30 o 5 21 0 1266.61 405.94 1031.02 o 7 21 0 281.34 -250.16 1092.86 o 9 21 0 22620.09 26404.54 1831.38 o 11 21 0 286.24 -2785.65 1392.82 o 13 21 0 70.48 693.12 1622.98 o 15 21 0 8725.84 11504.10 2116.37 o 0 22 0 41190.12 37933.61 4319.88 o 2 22 0 15141.62 16578.71 1462.60 o 4 22 0 18888.45 15350.78 1453.81 o 6 22 0 13981.84 13736.13 1418.38 o 8 22 0 9339.19 12037.02 1407.47 o 10 22 0 9209.23 8078.53 1784.95 o 12 22 0 10300.23 12578.78 1974.29 o 14 22 0 854.16 8202.33 1991.64 o 16 22 0 4616.87 -179.43 1970.72 o 1 23 0 51875.66 53589.50 3435.59 o 3 23 0 15983.51 15498.37 1470.54 o 5 23 0 20600.78 26573.25 2091.53 o 7 23 0 29427.50 33545.96 2041.72 o 9 23 0 4801.53 2264.86 2168.66 o 11 23 0 6037.89 10828.96 1935.06 o 13 23 0 27114.18 28332.60 2571.06 o 15 23 0 457.38 -3435.28 1834.40 o 0 24 0 13319.62 13178.67 2036.23 o 2 24 0 28713.64 41498.15 3165.20 o 4 24 0 36939.93 37925.68 2183.52 o 6 24 0 4633.44 4722.83 1441.94 o 8 24 0 12881.30 13274.94 2449.66 o 10 24 0 25769.06 25420.33 2358.69 o 12 24 0 2186.15 -1401.06 2392.55 o 14 24 0 3000.19 770.03 1959.37 o 1 25 0 25108.95 28586.02 2412.83 o 3 25 0 1220.07 1395.40 1188.22 o 5 25 0 14939.79 17817.53 1849.94 o 7 25 0 19843.29 16928.34 2212.72 o 9 25 0 378.80 -1566.88 2050.02 o 11 25 0 5775.99 8186.68 1928.37 o 13 25 0 11563.09 9152.45 2455.20 o 0 26 0 58.08 705.65 1629.21 o 2 26 0 5469.27 6935.76 1312.00 o 4 26 0 7132.22 7243.19 1410.67 o 6 26 0 17.88 1374.85 1331.94 o 8 26 0 4610.11 4303.73 1742.43 o 10 26 0 2907.38 406.78 5699.39 o 12 26 0 48.71 -3900.99 2220.35 o 1 27 0 1524.65 780.66 1251.10 o 3 27 0 81.64 779.54 1244.62 o 5 27 0 225.80 -1000.86 1515.17 o 7 27 0 2259.00 3580.50 1749.24 o 9 27 0 460.62 -3123.49 1907.20 o 11 27 0 255.08 -233.10 2393.91 o 0 28 0 9.58 -1535.60 1790.05 o 2 28 0 6909.01 5673.15 1398.07 o 4 28 0 9528.46 10370.84 1572.34 o 6 28 0 1108.02 300.75 1412.43 o 8 28 0 960.15 -2059.81 2374.29 o 1 29 0 7794.01 8511.58 1520.02 o 3 29 0 6.80 -2171.85 1308.44 o 5 29 0 2378.50 1728.50 1395.04 o 7 29 0 15244.22 14481.82 1831.21 o 0 30 0 4.07 -118.15 2242.38 o 2 30 0 3826.69 3201.17 1447.67 o 4 30 0 6577.44 6362.81 1959.41 o 2 0 1 29291.89 19447.18 589.41 o 4 0 1 66018.61 28173.41 987.98 o 6 0 1 19605.80 23644.38 984.21 o 8 0 1 5104.12 7751.19 590.29 o 10 0 1 11033.63 14122.08 714.89 o 12 0 1 58230.05 66157.11 3047.27 o 14 0 1 6684.19 16473.25 1798.33 o 16 0 1 38929.16 40157.86 3116.77 o 18 0 1 33055.31 33271.71 2899.13 o 20 0 1 516.45 6735.56 2125.53 o 22 0 1 4686.21 1685.94 2188.52 o -21 1 1 11932.52 10470.90 4391.33 o -19 1 1 28911.16 25582.70 3539.44 o -17 1 1 2533.90 5994.77 2324.82 o -15 1 1 49845.82 51994.09 4462.78 o -13 1 1 92545.95 83193.51 4698.51 o -11 1 1 10027.30 14396.06 1297.18 o -9 1 1 49411.08 51147.71 2067.42 o -7 1 1 190269.98 187094.64 7197.88 o -5 1 1 107185.97 111185.59 3405.13 o -3 1 1 45943.13 43503.58 1402.54 o -1 1 1 289591.66 295765.31 8450.26 o 1 1 1 289737.25 296761.81 10398.71 o 3 1 1 41895.82 43591.97 2403.71 o 5 1 1 88597.19 92135.64 5561.17 o 7 1 1 221340.50 223663.14 8444.43 o 9 1 1 53354.44 58171.96 2485.35 o 11 1 1 13437.49 19613.58 2123.62 o 13 1 1 83354.91 76174.63 3003.21 o 15 1 1 54354.64 57140.72 3732.04 o 17 1 1 1985.06 7884.50 1690.09 o 19 1 1 29577.22 23824.68 2634.90 o 21 1 1 14494.40 13816.96 2388.46 o -22 2 1 25471.70 28936.65 3232.90 o -20 2 1 127.17 -616.85 1744.30 o -18 2 1 20338.84 21166.94 3105.26 o -16 2 1 127831.20 114240.31 6967.16 o -14 2 1 2154.55 2198.99 1161.92 o -12 2 1 18801.56 22328.01 1390.55 o -10 2 1 236729.81 212736.77 9198.92 o -8 2 1 86683.32 90471.42 3844.87 o -6 2 1 12798.71 14544.60 544.17 o -4 2 1 373777.78 435994.16 14213.75 o -2 2 1 261132.75 302978.78 9540.91 o 0 2 1 61874.64 57066.46 1716.35 o 2 2 1 258351.78 310597.19 8759.72 o 4 2 1 317653.94 372895.06 16555.26 o 6 2 1 9040.29 10497.57 816.04 o 8 2 1 76205.88 85591.70 3862.10 o 10 2 1 247506.98 226173.02 9228.82 o 12 2 1 15412.19 18165.03 1239.04 o 14 2 1 2613.66 3705.54 496.83 o 16 2 1 141499.63 126143.11 7001.22 o 18 2 1 19722.79 16046.02 2352.30 o 20 2 1 25.45 -1198.38 1747.53 o 22 2 1 24110.81 28926.89 5171.77 o -21 3 1 5252.89 4665.82 2121.83 o -19 3 1 54995.30 53572.18 4010.99 o -17 3 1 1637.57 4189.51 1698.27 o -15 3 1 16677.76 18484.92 2341.31 o -13 3 1 197849.06 172407.88 7304.24 o -11 3 1 7341.33 11612.79 2389.99 o -9 3 1 21918.35 23622.07 1330.82 o -7 3 1 344733.97 362022.22 15348.46 o -5 3 1 134959.03 136902.55 4320.01 o -3 3 1 237768.50 252217.36 7000.91 o -1 3 1 333373.84 409273.53 14221.17 o 1 3 1 348825.66 411093.66 12804.38 o 3 3 1 222487.20 234715.20 7678.40 o 5 3 1 136056.80 133902.97 4324.01 o 7 3 1 390119.78 383281.06 15384.55 o 9 3 1 23520.89 25563.30 2089.82 o 11 3 1 4620.30 8758.26 1108.32 o 13 3 1 186954.17 166503.64 7295.88 o 15 3 1 16061.19 20878.76 4056.07 o 17 3 1 1340.01 3248.50 2072.00 o 19 3 1 55473.95 48298.46 3821.23 o 21 3 1 6513.77 4720.13 3193.19 o -22 4 1 15494.18 20586.30 6111.59 o -20 4 1 645.45 2163.24 1793.51 o -18 4 1 2246.83 3769.61 2269.86 o -16 4 1 81013.74 76839.20 5053.65 o -14 4 1 11542.86 15047.15 1182.05 o -12 4 1 13331.95 16438.30 1154.57 o -10 4 1 173468.61 152592.05 6525.32 o -8 4 1 103429.92 106869.27 4529.83 o -6 4 1 13222.16 18480.39 840.62 o -4 4 1 271670.03 273489.78 8049.55 o -2 4 1 205998.13 257697.25 9183.71 o 0 4 1 55281.10 57107.47 1886.36 o 2 4 1 230421.19 263570.63 7535.67 o 4 4 1 225247.55 236790.30 8039.55 o 8 4 1 101507.37 100357.71 4541.22 o 10 4 1 170540.73 152711.73 6558.52 o 12 4 1 10050.19 14764.29 2034.28 o 14 4 1 12535.55 15681.92 1608.03 o 16 4 1 88835.45 85596.17 5115.16 o 18 4 1 2937.51 5015.76 1792.57 o 20 4 1 1353.95 5432.79 1906.31 o 22 4 1 13979.75 11710.86 3935.16 o -21 5 1 1245.29 342.66 3649.37 o -19 5 1 6314.33 3835.52 1774.74 o -17 5 1 12463.10 12855.53 2025.67 o -15 5 1 2080.91 12823.25 2211.53 o -13 5 1 35429.14 32939.40 1980.31 o -11 5 1 26140.23 30668.50 1769.65 o -9 5 1 11992.60 28389.91 3458.18 o -7 5 1 165777.39 150638.48 5003.36 o -5 5 1 71263.91 63920.47 2638.25 o -3 5 1 36755.88 40345.86 2063.98 o -1 5 1 401186.88 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