#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:36:18 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181260 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/38/2233845.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_2233845_Fobs loop_ _publ_author_name 'Takjoo, Reza' 'Ahmadi, Mehdi' 'Ng, Seik Weng' 'Tiekink, Edward R. T.' _publ_section_title ; {4-Bromo-2-[(2-{(ethylsulfanyl)[(2-oxidobenzylidene-\kO)amino-\kN]methylidene}hydrazinylidene-\kN^1^)methyl]phenolato-\kO}(butan-2-ol-\kO)dioxidouranium(VI) ; _journal_coeditor_code HB6627 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m279 _journal_page_last m280 _journal_volume 68 _journal_year 2012 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 98.094 _cell_angle_gamma 90.000 _cell_length_a 11.4795 _cell_length_b 14.6450 _cell_length_c 14.3383 _exptl_crystal_F_000 1416.00 _reflns_d_resolution_high 0.7680 _cod_data_source_file hb6627Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 497.03 _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+1/2' '-x, -y, -z' 'x, -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 104294.94 111851.60 850.87 o 3 0 0 37262.87 38543.98 348.56 o 4 0 0 4627.64 3678.26 171.72 o 5 0 0 116170.69 118259.77 1213.95 o 6 0 0 3475.85 4161.89 170.04 o 7 0 0 54703.95 58204.86 723.84 o 8 0 0 1611.17 1644.65 127.79 o 9 0 0 27495.14 28945.27 1295.81 o 10 0 0 8696.61 8466.11 376.79 o 11 0 0 12450.23 12791.36 485.02 o 12 0 0 15019.35 15449.07 550.53 o 13 0 0 1927.69 2045.40 356.71 o 14 0 0 9620.13 9258.44 749.72 o 1 1 0 7915.29 7392.75 190.39 o 2 1 0 961.38 1699.97 56.12 o 3 1 0 10091.17 10845.21 152.78 o 4 1 0 1680.59 1881.29 84.38 o 5 1 0 249.32 382.37 50.66 o 6 1 0 1828.15 1927.25 90.41 o 7 1 0 17.24 362.44 46.63 o 8 1 0 1217.88 1161.22 77.07 o 9 1 0 203.50 265.47 51.84 o 10 1 0 182.94 216.77 61.76 o 11 1 0 50.80 112.34 62.74 o 12 1 0 756.86 836.81 104.96 o 13 1 0 647.84 1164.20 213.28 o 14 1 0 87.84 256.05 150.13 o 0 2 0 161933.80 160859.58 1964.23 o 1 2 0 5099.84 4579.11 62.38 o 2 2 0 179644.55 188954.05 809.19 o 3 2 0 29651.08 31305.68 331.20 o 4 2 0 5309.29 5125.18 136.72 o 5 2 0 72366.93 74855.28 587.56 o 6 2 0 3280.92 3121.75 133.02 o 7 2 0 43912.34 45735.95 546.94 o 8 2 0 2.24 5.09 42.30 o 9 2 0 16464.37 16647.65 376.34 o 10 2 0 8686.75 8595.30 270.52 o 11 2 0 20515.83 20645.30 431.18 o 12 2 0 8880.50 9219.09 372.23 o 13 2 0 4012.71 4042.03 343.35 o 14 2 0 7956.13 7571.95 481.83 o 1 3 0 14659.41 14268.37 124.30 o 2 3 0 5445.34 5926.68 103.25 o 3 3 0 3891.78 4255.01 96.77 o 4 3 0 5715.17 5615.46 143.27 o 5 3 0 630.23 686.44 58.13 o 6 3 0 117.79 147.71 40.94 o 7 3 0 11.82 104.22 46.80 o 8 3 0 9682.90 10188.89 390.19 o 9 3 0 437.66 355.29 53.78 o 10 3 0 1061.50 1202.54 98.26 o 11 3 0 1038.25 1176.61 116.97 o 12 3 0 120.83 166.87 103.07 o 13 3 0 1952.37 1914.16 211.91 o 14 3 0 2.04 -59.80 263.68 o 0 4 0 74785.26 74842.73 407.98 o 1 4 0 7718.61 8005.37 90.66 o 2 4 0 45549.59 44915.23 315.42 o 3 4 0 45182.39 44692.24 312.50 o 4 4 0 29046.53 27456.21 378.96 o 5 4 0 33321.22 34112.29 400.82 o 6 4 0 687.66 791.22 72.68 o 7 4 0 24229.53 24446.35 405.74 o 8 4 0 779.08 816.86 138.71 o 9 4 0 22209.26 21961.35 424.28 o 10 4 0 3736.15 4013.27 183.98 o 11 4 0 11891.33 12152.61 338.76 o 12 4 0 5515.81 5676.83 346.86 o 13 4 0 3385.52 3159.03 241.92 o 14 4 0 7352.11 7068.88 708.10 o 1 5 0 678.35 959.35 43.99 o 2 5 0 13094.96 14499.66 164.02 o 3 5 0 19514.65 19889.78 242.37 o 4 5 0 3997.90 4008.79 115.07 o 5 5 0 1025.41 1032.29 93.79 o 6 5 0 6932.58 6949.79 260.90 o 7 5 0 540.70 590.59 60.80 o 8 5 0 4585.81 4459.42 165.42 o 9 5 0 334.29 762.50 104.88 o 10 5 0 4350.33 4416.51 166.13 o 11 5 0 1214.53 1169.02 112.28 o 12 5 0 1379.33 1428.12 184.84 o 13 5 0 2582.87 2626.04 543.24 o 14 5 0 235.75 133.54 248.17 o 0 6 0 35591.76 34711.71 378.27 o 1 6 0 4927.81 5030.93 91.53 o 2 6 0 59021.00 59970.54 347.26 o 3 6 0 30138.38 31417.04 327.42 o 4 6 0 23754.14 24035.74 320.21 o 5 6 0 29250.07 28663.58 376.29 o 6 6 0 504.55 587.34 46.53 o 7 6 0 19565.39 18560.25 286.55 o 8 6 0 2552.59 2239.65 118.41 o 9 6 0 19715.13 19204.55 358.05 o 10 6 0 1378.20 1164.61 272.74 o 11 6 0 3005.98 3542.39 236.62 o 12 6 0 3748.21 3180.16 238.12 o 13 6 0 193.53 263.40 142.76 o 14 6 0 8086.59 7381.73 751.97 o 1 7 0 32649.32 30933.67 235.92 o 2 7 0 7956.52 7365.63 248.03 o 3 7 0 12564.69 12440.91 322.78 o 4 7 0 20488.13 21206.70 332.32 o 5 7 0 7456.59 7394.27 181.76 o 6 7 0 13522.68 13367.27 251.42 o 7 7 0 2401.37 2086.07 126.15 o 8 7 0 14398.25 13731.53 533.23 o 9 7 0 1135.54 1131.47 76.45 o 10 7 0 3826.02 4087.19 305.18 o 11 7 0 2662.96 2620.23 209.15 o 12 7 0 1455.33 1559.13 243.53 o 13 7 0 4712.40 4490.65 397.48 o 0 8 0 11358.46 9991.38 201.27 o 1 8 0 1563.69 1497.33 58.75 o 2 8 0 18104.74 17632.08 359.59 o 3 8 0 9713.55 9962.99 190.79 o 4 8 0 9028.26 9227.33 198.09 o 5 8 0 3365.29 3063.36 124.67 o 6 8 0 170.99 177.81 45.66 o 7 8 0 13271.26 12500.70 388.94 o 8 8 0 506.30 559.39 71.31 o 9 8 0 8766.12 8286.73 242.29 o 10 8 0 222.20 236.02 209.84 o 11 8 0 970.67 864.98 176.74 o 12 8 0 3967.06 3813.24 414.38 o 13 8 0 484.01 574.05 177.13 o 1 9 0 37699.87 38961.76 322.38 o 2 9 0 2316.21 2324.06 76.28 o 3 9 0 13243.06 12724.86 215.28 o 4 9 0 6448.76 6457.38 185.51 o 5 9 0 1320.92 1396.33 101.08 o 6 9 0 22253.27 22472.93 380.99 o 7 9 0 85.08 91.41 45.00 o 8 9 0 9685.70 9661.86 263.28 o 9 9 0 1134.18 986.33 181.80 o 10 9 0 5441.73 5522.78 411.23 o 11 9 0 3060.53 2898.93 325.11 o 12 9 0 2277.19 2103.47 289.43 o 13 9 0 4072.51 4571.68 429.63 o 0 10 0 7914.27 8348.54 209.56 o 1 10 0 1416.18 1664.53 70.66 o 2 10 0 4233.67 3981.96 106.70 o 3 10 0 1049.56 1182.07 78.36 o 4 10 0 1303.49 1229.11 144.58 o 5 10 0 4159.77 4307.55 176.78 o 6 10 0 1516.41 1485.10 107.24 o 7 10 0 4607.72 4842.19 189.92 o 8 10 0 176.24 247.31 90.49 o 9 10 0 1583.00 1336.33 209.84 o 10 10 0 571.43 579.75 160.65 o 11 10 0 1068.53 671.72 266.06 o 12 10 0 1719.01 1658.21 272.64 o 1 11 0 27931.69 27301.34 324.99 o 2 11 0 2078.95 2159.01 107.67 o 3 11 0 6902.79 6645.06 238.12 o 4 11 0 7368.97 7090.13 258.41 o 5 11 0 1825.15 1976.82 131.81 o 6 11 0 12775.00 12762.94 314.28 o 7 11 0 354.01 244.08 85.71 o 8 11 0 8077.80 8294.10 489.18 o 9 11 0 641.85 377.37 258.65 o 10 11 0 4867.45 4804.16 599.17 o 11 11 0 4426.96 4122.50 399.24 o 12 11 0 2828.64 3115.75 360.10 o 0 12 0 5875.98 5462.24 208.12 o 1 12 0 27.22 105.27 36.00 o 2 12 0 1085.36 1085.71 73.54 o 3 12 0 740.38 902.23 87.40 o 4 12 0 719.90 794.19 111.86 o 5 12 0 2233.31 2137.43 162.67 o 6 12 0 313.51 466.92 159.63 o 7 12 0 1516.36 1360.70 292.98 o 8 12 0 48.98 95.10 250.76 o 9 12 0 187.30 298.26 161.71 o 10 12 0 228.94 247.11 204.69 o 11 12 0 358.41 237.08 223.06 o 1 13 0 22252.24 22562.85 350.63 o 2 13 0 1601.58 1454.25 83.22 o 3 13 0 6226.58 5850.40 235.37 o 4 13 0 12956.54 12513.03 395.41 o 5 13 0 1957.04 1920.19 252.70 o 6 13 0 8472.90 8425.50 497.17 o 7 13 0 48.42 209.75 133.13 o 8 13 0 6373.54 6509.83 466.70 o 9 13 0 1941.45 1687.41 267.30 o 10 13 0 4640.71 4991.07 444.13 o 0 14 0 0.45 -34.49 58.21 o 1 14 0 152.23 139.25 53.71 o 2 14 0 15.75 84.39 75.13 o 3 14 0 162.55 175.78 97.67 o 4 14 0 0.70 48.87 119.34 o 5 14 0 58.07 207.77 142.87 o 6 14 0 55.27 317.47 132.77 o 7 14 0 4.28 101.24 136.96 o 8 14 0 73.99 76.81 144.67 o 9 14 0 4.97 35.24 234.11 o 10 14 0 2.66 4.80 162.18 o 1 15 0 6380.80 6363.35 285.21 o 2 15 0 1234.41 1514.23 150.21 o 3 15 0 5622.91 5506.30 307.68 o 4 15 0 4130.48 4660.79 379.99 o 5 15 0 869.29 1466.33 387.89 o 6 15 0 5461.61 5122.10 415.22 o 7 15 0 36.54 78.19 143.52 o 8 15 0 3871.85 4116.41 463.03 o 9 15 0 327.08 145.67 472.02 o 0 16 0 295.20 229.51 146.94 o 1 16 0 7.29 11.00 83.30 o 2 16 0 104.65 407.97 145.70 o 3 16 0 81.10 169.86 95.66 o 4 16 0 59.71 71.75 141.99 o 5 16 0 59.62 -35.36 134.83 o 6 16 0 0.53 157.41 144.11 o 7 16 0 278.20 205.33 135.34 o 8 16 0 67.20 403.09 195.53 o 1 17 0 3136.11 3613.09 245.44 o 2 17 0 651.22 778.93 207.67 o 3 17 0 2174.37 2540.59 304.66 o 4 17 0 2318.36 2636.52 441.49 o 5 17 0 969.21 877.17 223.80 o 6 17 0 2527.90 3222.03 396.18 o 0 18 0 220.01 403.21 166.56 o 1 18 0 56.47 73.53 94.01 o 2 18 0 387.01 124.78 526.07 o 3 18 0 9.61 119.35 221.30 o 4 18 0 206.40 277.66 169.34 o 1 19 0 2173.08 2664.28 274.07 o -14 1 1 5341.27 6066.44 435.95 o -13 1 1 2558.71 2411.85 278.89 o -12 1 1 9336.17 9439.94 356.75 o -11 1 1 393.17 358.69 76.38 o -10 1 1 17751.99 17950.76 422.81 o -9 1 1 14254.43 14430.42 282.68 o -8 1 1 34838.92 36350.85 477.11 o -7 1 1 24518.24 25355.28 343.25 o -6 1 1 6583.94 6433.72 129.07 o -5 1 1 52555.49 53560.20 416.21 o -4 1 1 1585.64 1966.41 61.14 o -3 1 1 66746.27 70542.40 495.10 o -2 1 1 2282.48 2263.07 52.71 o -1 1 1 65441.48 67780.57 747.21 o 1 1 1 13110.81 12884.56 204.54 o 2 1 1 74550.67 81246.95 439.89 o 3 1 1 8178.78 9348.09 165.82 o 4 1 1 42047.02 42424.18 350.42 o 5 1 1 120.97 105.04 29.37 o 6 1 1 14924.43 14812.38 257.03 o 7 1 1 27842.87 28331.15 422.69 o 8 1 1 13737.24 14039.33 265.47 o 9 1 1 25095.19 25747.87 413.51 o 10 1 1 3997.34 4081.44 198.34 o 11 1 1 14945.75 15842.15 396.98 o 12 1 1 1951.51 1726.76 144.18 o 13 1 1 14042.30 13367.84 594.03 o 14 1 1 3420.55 2758.35 389.04 o -14 2 1 12.83 182.91 131.52 o -13 2 1 102.98 169.02 128.85 o -12 2 1 9.37 -2.40 77.56 o -11 2 1 942.48 957.81 92.53 o -10 2 1 199.43 319.30 64.25 o -9 2 1 509.59 627.46 73.82 o -8 2 1 2746.79 3007.74 123.18 o -7 2 1 1739.62 1909.97 86.08 o -6 2 1 4301.95 4215.88 112.32 o -5 2 1 2282.08 3490.20 93.70 o -4 2 1 1087.45 1125.41 50.53 o -3 2 1 9267.34 9611.61 103.84 o -2 2 1 586.41 814.60 26.03 o -1 2 1 9289.29 10114.82 141.00 o 0 2 1 11177.60 11347.41 115.24 o 1 2 1 1694.94 2161.08 63.56 o 2 2 1 33900.42 34138.42 448.57 o 3 2 1 7335.08 8157.85 205.69 o 4 2 1 11889.84 12635.11 224.70 o 5 2 1 702.22 672.11 53.05 o 6 2 1 68.44 144.94 37.41 o 7 2 1 5789.19 6153.96 183.27 o 8 2 1 126.56 212.29 54.57 o 9 2 1 833.68 1003.08 88.17 o 10 2 1 395.09 463.87 81.28 o 11 2 1 578.56 817.92 108.66 o 12 2 1 1369.46 1259.18 127.80 o 13 2 1 31.95 -43.18 89.76 o 14 2 1 892.06 615.68 171.52 o -14 3 1 5119.63 5312.44 476.89 o -13 3 1 2121.33 1651.56 457.77 o -12 3 1 12421.21 12576.90 434.40 o -11 3 1 202.68 273.04 61.80 o -10 3 1 20938.89 20862.89 478.13 o -9 3 1 1680.71 1999.84 115.43 o -8 3 1 21460.57 21647.47 439.41 o -7 3 1 29208.89 29463.28 395.60 o -6 3 1 21284.17 20637.20 301.00 o -5 3 1 62554.28 64139.65 419.11 o -4 3 1 177.40 163.91 20.69 o -3 3 1 112034.45 114571.27 758.39 o -2 3 1 7855.75 8485.84 113.24 o -1 3 1 26376.50 26261.06 255.96 o 0 3 1 51571.42 49963.13 263.11 o 1 3 1 5803.58 5252.25 102.00 o 2 3 1 247037.33 258067.00 2264.27 o 3 3 1 10228.84 10971.97 253.78 o 4 3 1 89528.84 92339.00 605.32 o 5 3 1 5344.16 5460.73 166.57 o 6 3 1 28291.41 27958.79 429.61 o 7 3 1 28491.21 29076.43 426.27 o 8 3 1 8206.39 8560.67 252.17 o 9 3 1 22089.95 22371.37 432.83 o 10 3 1 192.48 204.25 63.68 o 11 3 1 18443.20 19111.71 473.77 o 12 3 1 388.49 589.34 121.66 o 13 3 1 8803.28 8985.58 392.17 o 14 3 1 2512.55 2121.12 379.45 o -14 4 1 556.78 515.63 153.13 o -13 4 1 1013.81 1054.98 202.24 o -12 4 1 283.76 368.53 129.91 o -11 4 1 6173.96 5706.73 221.70 o -10 4 1 1043.32 980.14 69.50 o -9 4 1 2507.61 2233.83 123.83 o -8 4 1 2206.34 2252.66 153.67 o -7 4 1 756.40 854.62 96.23 o -6 4 1 15492.88 15699.14 215.96 o -5 4 1 8914.49 9288.44 154.53 o -4 4 1 17983.45 17407.43 167.42 o -3 4 1 2176.30 2518.73 81.41 o -2 4 1 7796.97 7589.88 111.77 o -1 4 1 9657.29 10061.45 112.35 o 0 4 1 29578.18 31320.35 193.02 o 1 4 1 39437.01 41771.40 272.89 o 2 4 1 7434.30 7945.38 132.79 o 3 4 1 12219.52 10626.30 181.45 o 4 4 1 5282.05 6393.62 157.47 o 5 4 1 14799.20 15869.15 279.99 o 6 4 1 7260.32 7138.50 233.15 o 7 4 1 13498.83 13558.82 300.23 o 8 4 1 876.05 977.98 90.14 o 9 4 1 229.15 325.61 70.05 o 10 4 1 6980.86 7002.87 259.22 o 11 4 1 451.39 407.93 83.94 o 12 4 1 2566.50 2713.48 218.03 o 13 4 1 33.09 158.59 131.27 o 14 4 1 375.63 404.58 227.91 o -14 5 1 5421.57 5527.92 644.52 o -13 5 1 291.12 399.78 114.08 o -12 5 1 10354.38 10342.21 411.40 o -11 5 1 22.63 -10.76 91.86 o -10 5 1 11042.10 10451.58 212.11 o -9 5 1 5097.07 5076.93 193.78 o -8 5 1 10668.31 10531.44 280.87 o -7 5 1 14127.59 14770.95 259.39 o -6 5 1 3203.40 3482.54 159.99 o -5 5 1 47835.76 46127.25 352.39 o -4 5 1 816.64 704.68 36.88 o -3 5 1 48195.93 47829.72 375.85 o -2 5 1 9124.77 7993.79 115.15 o -1 5 1 18996.19 18319.87 167.12 o 0 5 1 27723.53 28124.74 188.46 o 1 5 1 14963.14 15006.23 124.77 o 2 5 1 28988.48 28294.72 335.73 o 3 5 1 13.30 45.78 22.09 o 4 5 1 66360.63 64867.61 1147.85 o 5 5 1 5001.18 4966.92 166.51 o 6 5 1 27346.88 28038.22 406.81 o 7 5 1 5038.13 5173.84 215.08 o 8 5 1 5263.88 4906.38 186.28 o 9 5 1 14878.09 15202.82 351.02 o 10 5 1 680.74 608.66 99.03 o 11 5 1 11013.47 10859.66 418.80 o 12 5 1 24.61 63.87 94.92 o 13 5 1 6842.41 6987.46 468.07 o 14 5 1 1810.01 1600.59 351.02 o -14 6 1 1564.06 1429.75 356.17 o -13 6 1 2306.74 2158.45 499.11 o -12 6 1 17.10 45.20 150.01 o -11 6 1 6927.66 7162.91 435.10 o -10 6 1 99.07 57.83 69.70 o -9 6 1 7487.60 7346.61 207.19 o -8 6 1 510.02 650.87 68.69 o -7 6 1 1354.06 1256.97 80.17 o -6 6 1 21443.37 20733.83 243.46 o -5 6 1 2516.91 2794.53 117.26 o -4 6 1 17145.30 17333.75 257.55 o -3 6 1 518.58 521.03 37.79 o -2 6 1 10352.78 8986.47 177.58 o -1 6 1 10154.89 11435.63 128.89 o 0 6 1 3165.40 2844.63 64.77 o 1 6 1 13433.27 12513.90 126.13 o 2 6 1 4021.22 3797.18 164.84 o 3 6 1 33663.45 35323.27 405.28 o 4 6 1 414.44 355.30 80.40 o 5 6 1 23540.67 23191.81 379.42 o 6 6 1 2895.75 2874.18 96.42 o 7 6 1 3263.88 3378.89 134.95 o 8 6 1 6929.48 6904.19 207.98 o 9 6 1 277.50 357.89 67.84 o 10 6 1 6352.00 6711.47 299.76 o 11 6 1 76.43 62.84 78.52 o 12 6 1 4833.41 4948.07 397.05 o 13 6 1 78.10 572.25 257.48 o -13 7 1 108.75 95.95 136.47 o -12 7 1 4577.79 4622.48 287.00 o -11 7 1 350.19 378.86 157.98 o -10 7 1 9337.21 10096.90 507.79 o -9 7 1 1408.62 1341.13 80.72 o -8 7 1 1869.36 1962.40 143.23 o -7 7 1 16101.73 14816.06 408.35 o -6 7 1 3406.40 3464.36 132.28 o -5 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