#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/64/2206453.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_2206453_Fobs loop_ _publ_author_name 'Fischer, Andreas' 'Palladino, Giuseppe' _publ_section_title ; Tetra-n-butylammonium di-\m-hydroxo-bis[dinitratodioxouranate(VI)] ; _journal_coeditor_code HK6022 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1542 _journal_page_last m1544 _journal_volume 61 _journal_year 2005 _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 94.239 _cell_angle_gamma 90.000 _cell_length_a 12.8330 _cell_length_b 13.2170 _cell_length_c 14.1480 _exptl_crystal_F_000 1000.00 _reflns_d_resolution_high 0.7695 _[local]_cod_data_source_file hk6022Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Compound X' _shelx_refln_list_code 4 _shelx_f_calc_maximum 317.74 _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 4 0 0 3594.99 3187.99 55.82 o 6 0 0 92.49 56.88 40.83 o 8 0 0 3957.72 3886.05 70.06 o 10 0 0 9435.82 9636.84 142.29 o 12 0 0 2949.73 3059.99 67.42 o 14 0 0 766.58 842.59 81.90 o 16 0 0 24.49 14.94 92.22 o 3 1 0 28082.43 29678.46 1160.17 o 5 1 0 2738.87 2875.82 47.82 o 6 1 0 4861.78 5578.19 161.86 o 7 1 0 3234.69 3305.35 56.34 o 8 1 0 931.36 863.72 29.38 o 9 1 0 8074.20 8189.81 144.97 o 10 1 0 10.80 -50.65 33.76 o 11 1 0 4529.53 4561.09 84.73 o 12 1 0 2.53 -8.05 33.58 o 13 1 0 2184.99 2086.67 60.67 o 14 1 0 45.06 220.36 86.28 o 15 1 0 205.99 26.11 129.69 o 16 1 0 28.70 95.35 111.41 o 3 2 0 6023.69 6581.19 241.18 o 4 2 0 8132.86 8333.84 129.51 o 5 2 0 9016.17 9535.77 114.85 o 6 2 0 1267.91 1359.80 98.24 o 7 2 0 4803.21 5003.78 99.67 o 8 2 0 5012.19 4979.44 60.84 o 9 2 0 1547.81 1608.11 38.68 o 10 2 0 6163.39 6249.91 115.96 o 11 2 0 34.80 269.62 62.67 o 12 2 0 2951.87 3123.58 80.93 o 13 2 0 74.66 76.29 43.85 o 14 2 0 588.76 612.88 85.11 o 15 2 0 151.37 1.14 113.79 o 16 2 0 26.53 231.29 93.03 o 1 3 0 87102.48 85881.21 3591.19 o 2 3 0 4619.39 5444.10 248.27 o 3 3 0 7524.96 7373.47 175.30 o 4 3 0 7885.51 8174.87 230.84 o 5 3 0 84.72 119.94 19.65 o 6 3 0 19506.01 20020.72 577.27 o 7 3 0 2583.69 2755.84 148.54 o 8 3 0 3467.45 3487.21 73.64 o 9 3 0 3737.22 3890.35 54.53 o 10 3 0 795.13 824.86 44.59 o 11 3 0 2909.51 2843.25 92.23 o 12 3 0 7.50 68.10 44.00 o 13 3 0 804.86 906.58 71.03 o 14 3 0 297.89 321.60 67.77 o 15 3 0 149.99 -20.02 54.61 o 16 3 0 210.95 -58.42 97.93 o 0 4 0 24729.74 24659.07 383.03 o 1 4 0 9312.66 9137.91 110.99 o 2 4 0 8149.77 8468.25 261.34 o 3 4 0 9089.45 9863.37 177.43 o 4 4 0 62.45 -22.72 30.32 o 5 4 0 33505.66 35291.78 717.09 o 6 4 0 1287.57 1507.72 30.06 o 7 4 0 8069.43 8573.77 263.68 o 8 4 0 696.57 1020.90 46.63 o 9 4 0 3053.66 3182.73 152.42 o 10 4 0 3060.51 3498.44 92.66 o 11 4 0 91.69 81.04 78.38 o 12 4 0 801.75 995.84 48.21 o 13 4 0 241.74 341.62 39.52 o 14 4 0 234.20 255.77 87.31 o 15 4 0 369.20 311.99 71.99 o 16 4 0 2.98 -124.13 83.69 o 1 5 0 10899.55 10792.28 129.43 o 2 5 0 5375.19 5276.22 88.06 o 3 5 0 943.54 892.77 61.77 o 4 5 0 26489.02 27133.31 308.78 o 5 5 0 901.89 967.07 36.58 o 6 5 0 22859.10 23899.97 431.10 o 7 5 0 287.90 1049.73 104.49 o 8 5 0 5881.55 6161.81 169.01 o 9 5 0 606.95 1271.39 146.28 o 10 5 0 243.04 292.52 69.20 o 11 5 0 984.51 1164.28 47.84 o 12 5 0 47.14 42.48 42.89 o 13 5 0 193.49 92.83 64.78 o 14 5 0 542.86 717.39 62.83 o 15 5 0 40.57 -60.46 77.98 o 0 6 0 23.12 187.43 154.35 o 1 6 0 3261.91 3390.09 66.67 o 2 6 0 3692.27 3950.84 58.98 o 3 6 0 6116.77 6343.80 144.64 o 4 6 0 210.96 401.04 74.70 o 5 6 0 28946.12 28346.32 301.82 o 6 6 0 158.18 1079.05 169.46 o 7 6 0 16074.97 16314.37 167.43 o 8 6 0 5.51 1058.09 147.75 o 9 6 0 2875.90 3288.49 100.21 o 10 6 0 20.28 608.17 158.35 o 11 6 0 1.22 -34.76 32.47 o 12 6 0 74.62 85.49 47.44 o 13 6 0 375.75 370.36 62.58 o 14 6 0 21.02 191.66 75.39 o 15 6 0 399.17 767.10 106.16 o 1 7 0 491.31 1425.64 294.65 o 2 7 0 7205.22 6876.38 71.76 o 3 7 0 87.36 62.74 39.63 o 4 7 0 24603.65 25390.79 802.71 o 5 7 0 241.26 1292.99 259.73 o 6 7 0 21693.54 21486.31 282.24 o 7 7 0 56.21 1104.74 102.85 o 8 7 0 5295.60 5705.04 107.02 o 10 7 0 391.90 304.45 60.88 o 11 7 0 7.58 51.90 40.84 o 12 7 0 104.85 6.97 58.33 o 13 7 0 60.22 51.62 120.32 o 14 7 0 331.77 191.61 54.18 o 15 7 0 0.70 183.08 74.70 o 0 8 0 7885.30 8160.41 332.75 o 1 8 0 833.19 809.12 46.06 o 2 8 0 2192.64 2349.42 67.95 o 3 8 0 9840.35 9629.91 102.22 o 4 8 0 945.71 1349.25 101.38 o 5 8 0 17937.68 19189.15 480.71 o 7 8 0 6324.38 6483.59 85.54 o 9 8 0 1297.35 1246.45 36.88 o 10 8 0 316.09 752.65 121.66 o 11 8 0 4.37 -20.92 52.29 o 12 8 0 99.10 148.37 50.89 o 13 8 0 250.03 203.46 50.04 o 14 8 0 28.69 73.95 68.70 o 1 9 0 6461.98 7141.31 122.54 o 2 9 0 3719.31 3864.90 47.16 o 3 9 0 3973.83 3891.33 50.41 o 4 9 0 11074.74 11636.19 124.11 o 5 9 0 240.38 884.74 140.91 o 6 9 0 7880.56 7960.07 98.82 o 8 9 0 2277.75 2509.77 79.86 o 9 9 0 487.92 736.04 43.44 o 10 9 0 185.25 82.18 110.09 o 11 9 0 407.72 406.62 56.43 o 12 9 0 146.20 17.96 71.19 o 13 9 0 133.07 204.66 65.51 o 14 9 0 214.05 117.39 106.78 o 0 10 0 7437.09 7436.12 287.96 o 1 10 0 56.50 382.03 93.43 o 2 10 0 4309.49 4303.62 95.29 o 3 10 0 4713.11 4926.64 181.74 o 4 10 0 2347.11 2458.41 59.44 o 5 10 0 5464.03 5992.07 76.68 o 6 10 0 35.55 222.84 108.65 o 7 10 0 2083.75 2114.16 47.84 o 8 10 0 302.43 457.65 95.82 o 9 10 0 361.70 364.88 81.30 o 10 10 0 966.39 963.75 45.19 o 11 10 0 0.38 -24.42 70.23 o 12 10 0 513.76 479.68 82.17 o 13 10 0 75.72 -96.26 75.02 o 1 11 0 6010.52 6362.34 96.82 o 2 11 0 324.29 798.39 92.02 o 3 11 0 2400.58 2523.96 50.13 o 4 11 0 1293.12 1523.00 120.45 o 5 11 0 68.37 176.69 67.24 o 6 11 0 1018.54 1136.59 35.76 o 7 11 0 150.67 100.29 60.36 o 8 11 0 331.51 367.06 104.47 o 9 11 0 768.54 780.03 65.38 o 10 11 0 7.09 124.24 74.20 o 11 11 0 769.09 727.09 46.78 o 12 11 0 56.03 7.84 54.65 o 0 12 0 4374.20 4509.99 247.31 o 1 12 0 9.06 642.98 75.34 o 2 12 0 2529.72 2696.99 45.01 o 3 12 0 359.99 1001.75 68.60 o 4 12 0 323.28 440.88 45.33 o 5 12 0 487.49 573.09 53.99 o 6 12 0 27.61 54.02 61.37 o 7 12 0 269.18 255.10 70.43 o 8 12 0 435.18 533.85 37.81 o 9 12 0 10.60 85.98 51.49 o 10 12 0 672.71 638.89 66.68 o 11 12 0 14.70 -95.69 133.43 o 1 13 0 3210.82 3299.15 101.72 o 2 13 0 46.55 334.73 129.06 o 3 13 0 1087.21 1242.00 73.89 o 4 13 0 76.23 167.05 54.24 o 5 13 0 83.69 203.09 58.53 o 6 13 0 8.36 271.85 134.78 o 7 13 0 180.54 180.11 72.78 o 8 13 0 0.03 151.79 81.22 o 9 13 0 661.58 723.42 43.27 o 10 13 0 0.50 361.37 177.30 o 0 14 0 3344.73 3745.51 155.40 o 1 14 0 1.20 135.40 38.13 o 2 14 0 2214.08 2176.03 88.59 o 3 14 0 5.63 45.70 72.06 o 4 14 0 394.25 567.98 91.44 o 5 14 0 86.45 14.08 46.22 o 6 14 0 14.51 3.84 42.82 o 7 14 0 74.55 108.17 64.10 o 8 14 0 372.57 478.12 110.72 o 9 14 0 53.68 187.78 70.64 o 1 15 0 1583.45 1644.80 125.87 o 2 15 0 57.46 77.57 36.47 o 3 15 0 553.06 567.56 36.01 o 4 15 0 242.83 177.59 85.76 o 5 15 0 38.57 85.75 50.19 o 6 15 0 133.48 135.68 54.55 o 7 15 0 87.13 146.74 46.31 o 8 15 0 78.36 159.22 76.59 o 0 16 0 634.36 710.29 156.14 o 1 16 0 17.35 -25.70 67.22 o 2 16 0 564.31 518.27 171.87 o 3 16 0 222.60 195.48 68.92 o 4 16 0 98.83 208.23 39.65 o 5 16 0 237.48 498.68 214.22 o 6 16 0 2.35 64.84 65.01 o 1 17 0 263.11 413.48 169.69 o 2 17 0 61.04 128.18 198.70 o -15 0 1 50.89 -47.51 110.96 o -13 0 1 262.10 139.67 43.09 o -11 0 1 4122.59 4525.65 87.71 o -9 0 1 14564.11 14095.44 249.91 o -7 0 1 45403.63 45896.39 693.11 o -5 0 1 36798.84 37034.70 473.28 o -3 0 1 7915.57 8312.36 157.71 o 3 0 1 13695.65 14505.05 187.00 o 5 0 1 39356.24 41102.55 594.91 o 7 0 1 3954.42 3849.65 72.28 o 9 0 1 197.44 192.56 30.41 o 11 0 1 3537.97 3562.26 105.19 o 13 0 1 2750.02 2666.58 124.63 o 15 0 1 1079.34 1083.57 79.09 o -16 1 1 142.53 331.88 418.13 o -15 1 1 47.71 -94.75 63.17 o -14 1 1 1.02 -34.92 62.11 o -13 1 1 135.91 255.88 38.25 o -12 1 1 1547.96 1375.83 59.94 o -11 1 1 39.56 83.32 36.56 o -10 1 1 6838.10 7398.34 88.57 o -9 1 1 57.13 152.26 45.44 o -8 1 1 17070.79 17847.35 183.02 o -7 1 1 324.54 443.31 108.83 o -6 1 1 59329.31 61356.91 892.60 o -5 1 1 5186.77 5289.48 55.07 o -4 1 1 5741.01 5881.79 80.88 o -3 1 1 11324.46 12413.58 200.68 o 3 1 1 9581.70 11310.17 186.08 o 4 1 1 85743.67 83943.39 1016.13 o 5 1 1 399.84 549.78 41.05 o 6 1 1 13179.16 13474.02 191.70 o 7 1 1 2829.91 2846.90 45.74 o 8 1 1 202.64 87.91 23.90 o 9 1 1 780.78 779.40 39.04 o 10 1 1 3500.52 3502.15 55.32 o 11 1 1 430.49 371.44 91.27 o 12 1 1 2181.02 2256.16 42.81 o 13 1 1 11.74 100.41 47.22 o 14 1 1 1838.79 1886.75 61.79 o 15 1 1 5.93 106.98 62.89 o 16 1 1 405.11 70.99 120.77 o -16 2 1 100.04 -92.04 61.36 o -15 2 1 64.30 269.73 58.26 o -14 2 1 248.99 262.98 74.27 o -13 2 1 150.41 174.87 51.47 o -12 2 1 122.56 224.93 83.22 o -11 2 1 1918.14 1807.05 92.63 o -10 2 1 208.29 404.42 60.57 o -9 2 1 9088.10 9560.72 271.90 o -8 2 1 1199.03 1218.02 35.06 o -7 2 1 24965.88 25299.14 346.34 o -6 2 1 7969.79 8488.13 238.91 o -5 2 1 24737.78 26923.77 713.29 o -4 2 1 10919.99 11078.36 158.97 o -3 2 1 2719.38 3183.61 126.67 o -2 2 1 17311.69 16829.79 807.77 o 2 2 1 3386.86 3803.04 53.38 o 3 2 1 55449.52 56381.29 1408.86 o 4 2 1 4506.60 4512.96 73.22 o 5 2 1 16975.88 17654.12 232.40 o 6 2 1 1912.73 1951.02 52.56 o 7 2 1 1584.02 1534.96 34.34 o 8 2 1 1861.77 1785.25 59.47 o 9 2 1 168.77 319.28 68.37 o 10 2 1 2474.27 2511.70 83.20 o 11 2 1 2033.31 2104.87 52.22 o 12 2 1 449.60 408.25 55.32 o 13 2 1 1987.67 2064.40 75.60 o 14 2 1 10.83 17.95 40.40 o 15 2 1 692.10 789.95 80.96 o 16 2 1 14.17 -3.68 88.46 o -16 3 1 102.57 20.86 138.28 o -15 3 1 297.37 260.47 208.51 o -14 3 1 4.35 -2.61 57.60 o -13 3 1 1014.88 1104.14 39.38 o -12 3 1 439.82 495.13 107.47 o -11 3 1 1043.51 1128.42 34.68 o -10 3 1 3396.93 3521.23 107.21 o -9 3 1 47.64 629.75 69.78 o -8 3 1 7877.23 8431.52 260.59 o -7 3 1 2242.14 2481.49 79.02 o -6 3 1 19247.39 20682.74 627.91 o -5 3 1 15681.35 16013.20 230.65 o -4 3 1 5006.58 5465.59 151.25 o -3 3 1 8431.67 8822.14 97.08 o -2 3 1 5635.55 6386.83 226.90 o -1 3 1 100960.23 89702.15 1304.79 o 0 3 1 43608.56 42378.01 714.41 o 1 3 1 8777.13 8488.11 154.99 o 2 3 1 3782.61 3349.66 125.87 o 3 3 1 180.96 25.80 54.67 o 4 3 1 9704.43 9404.44 96.52 o 5 3 1 10327.39 10456.85 277.97 o 6 3 1 9364.10 9917.32 244.86 o 7 3 1 6540.85 6666.83 138.56 o 8 3 1 140.29 166.83 23.12 o 9 3 1 3818.95 3799.44 53.35 o 10 3 1 1108.60 1438.20 80.41 o 11 3 1 406.97 395.59 84.60 o 12 3 1 1506.48 1703.66 52.84 o 13 3 1 192.37 248.56 55.09 o 14 3 1 856.04 963.13 47.89 o 15 3 1 18.28 216.01 113.47 o 16 3 1 209.33 13.50 81.28 o -16 4 1 204.84 338.41 145.11 o -15 4 1 6.57 22.48 77.97 o -14 4 1 808.92 794.33 50.87 o -13 4 1 53.77 -71.23 48.02 o -12 4 1 1639.12 1565.37 61.91 o -11 4 1 598.15 455.12 38.21 o -10 4 1 845.91 1148.47 72.25 o -9 4 1 3191.73 3617.74 73.88 o -8 4 1 1403.19 1627.16 51.78 o -7 4 1 4395.28 5016.29 216.35 o -6 4 1 9725.71 10334.95 270.31 o -5 4 1 5927.19 6018.64 120.33 o -4 4 1 17899.99 17945.71 251.99 o -3 4 1 13.33 1121.08 40.45 o -2 4 1 21273.57 21074.50 237.20 o -1 4 1 16743.63 17518.39 194.75 o 0 4 1 55847.80 54258.05 509.32 o 1 4 1 3680.10 3639.38 57.82 o 2 4 1 765.84 692.40 46.54 o 4 4 1 67.75 -18.20 31.19 o 5 4 1 16736.72 17763.80 451.69 o 6 4 1 6873.68 6991.21 104.94 o 7 4 1 611.77 658.10 49.86 o 8 4 1 4500.69 4956.61 131.05 o 9 4 1 67.29 161.34 40.12 o 10 4 1 2402.63 2582.29 67.63 o 11 4 1 854.56 1041.40 59.84 o 12 4 1 523.65 348.54 37.47 o 13 4 1 590.78 598.55 37.28 o 14 4 1 0.23 -68.33 138.16 o 15 4 1 295.16 35.10 44.68 o 16 4 1 119.22 120.89 92.24 o -15 5 1 490.59 892.47 128.43 o -14 5 1 20.57 135.09 67.45 o -13 5 1 1303.37 1656.31 69.75 o -12 5 1 49.18 32.21 54.30 o -11 5 1 1253.10 1417.63 67.95 o -10 5 1 539.52 599.08 49.89 o -9 5 1 5.31 283.25 56.83 o -8 5 1 1980.75 2556.94 89.38 o -7 5 1 3075.84 3651.27 185.16 o -6 5 1 2389.88 3029.42 223.67 o -5 5 1 13504.31 13470.40 207.33 o -4 5 1 32.96 614.63 209.68 o -3 5 1 33268.32 33446.72 352.66 o -2 5 1 3502.62 4143.47 113.44 o -1 5 1 47562.84 47501.23 477.57 o 0 5 1 5407.21 5051.68 141.03 o 1 5 1 6681.37 6667.41 70.90 o 2 5 1 5307.74 5211.50 62.59 o 3 5 1 9.57 25.27 16.68 o 4 5 1 7179.12 7546.51 91.50 o 5 5 1 4036.10 3956.14 81.51 o 6 5 1 33.72 37.29 17.19 o 7 5 1 9429.72 9624.04 174.83 o 8 5 1 48.39 66.38 35.94 o 9 5 1 7925.88 8582.61 180.59 o 10 5 1 55.80 700.74 137.69 o 11 5 1 1331.62 1252.23 58.07 o 12 5 1 315.53 481.20 72.68 o 13 5 1 212.48 26.85 65.99 o 14 5 1 114.64 371.23 66.14 o 15 5 1 31.02 77.58 50.51 o -15 6 1 11.29 27.13 63.62 o -14 6 1 798.57 940.91 133.11 o -13 6 1 0.81 -57.15 54.12 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113.73 58.66 o -9 7 1 22.38 13.29 41.08 o -8 7 1 17.36 1121.58 164.37 o -7 7 1 1760.10 2166.83 101.21 o -6 7 1 366.24 2944.69 413.80 o -5 7 1 19736.05 20559.43 278.80 o -4 7 1 453.94 2449.96 419.72 o -3 7 1 29653.77 31238.62 444.72 o -2 7 1 264.84 1049.48 202.44 o -1 7 1 37909.13 37844.38 381.75 o 0 7 1 96.27 23.49 52.49 o 1 7 1 9447.84 9283.36 96.87 o 2 7 1 9.22 31.43 74.02 o 3 7 1 469.47 388.76 23.96 o 4 7 1 697.02 861.94 114.28 o 5 7 1 10686.49 10756.98 130.68 o 6 7 1 55.22 -16.25 30.96 o 7 7 1 6090.55 6575.12 79.06 o 8 7 1 5.83 276.99 61.46 o 9 7 1 6337.98 6901.21 239.48 o 10 7 1 16.24 448.36 126.20 o 11 7 1 1634.03 1732.49 51.64 o 12 7 1 0.22 -3.08 40.87 o 13 7 1 101.94 33.97 182.38 o 14 7 1 6.78 24.43 57.00 o 15 7 1 41.94 -72.82 99.92 o -14 8 1 487.53 466.80 59.02 o -13 8 1 30.42 224.59 101.60 o -12 8 1 1316.02 1376.61 55.89 o -11 8 1 232.54 200.77 52.50 o -10 8 1 643.95 727.45 72.34 o -9 8 1 1378.48 1438.42 42.91 o -8 8 1 573.16 666.97 61.15 o -7 8 1 1315.74 2013.80 217.18 o -6 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