#------------------------------------------------------------------------------ #$Date: 2011-04-13 11:12:47 +0300 (Wed, 13 Apr 2011) $ #$Revision: 17966 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2018024.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_2018024_Fobs loop_ _publ_author_name 'Jenniefer, Samson Jegan' 'Muthiah, Packianathan Thomas' _publ_section_title ; Supramolecular architectures of two novel organic--inorganic hybrid materials containing identical monomeric uranyl units ; _journal_coeditor_code SQ3279 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m69 _journal_page_last m72 _journal_volume 67 _journal_year 2011 _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 97.123 _cell_angle_gamma 90.000 _cell_length_a 14.5189 _cell_length_b 18.1169 _cell_length_c 11.1399 _exptl_crystal_F_000 1750.00 _reflns_d_resolution_high 0.7480 _[local]_cod_data_source_file sq3279IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' PTMJJ632 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 438.86 _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 129947.82 118855.27 2901.29 o 3 0 0 1220.18 1634.27 55.63 o 4 0 0 106043.28 105064.20 2125.96 o 5 0 0 293.38 529.23 48.84 o 6 0 0 89541.27 91111.48 1860.73 o 7 0 0 36616.80 36147.27 850.43 o 8 0 0 30927.86 32604.17 861.51 o 9 0 0 8050.55 8073.32 248.49 o 10 0 0 4785.71 4230.51 158.56 o 11 0 0 3440.10 3790.64 151.34 o 12 0 0 4326.34 4426.44 209.24 o 13 0 0 4169.60 4299.64 211.34 o 14 0 0 1246.36 1338.63 183.49 o 15 0 0 3573.21 4085.26 233.86 o 16 0 0 108.34 261.85 206.79 o 17 0 0 1935.44 1910.63 307.12 o 18 0 0 56.83 203.34 207.37 o 19 0 0 719.34 346.25 246.31 o 1 1 0 29192.48 31713.00 573.13 o 2 1 0 147.99 124.93 11.66 o 3 1 0 678.24 790.24 27.06 o 4 1 0 3405.80 3465.27 116.57 o 5 1 0 8586.97 9683.66 168.45 o 6 1 0 6859.15 6949.03 129.31 o 7 1 0 9770.03 11875.89 272.72 o 8 1 0 6533.83 6902.64 188.46 o 9 1 0 11101.81 12275.98 236.89 o 10 1 0 2016.74 2318.27 76.35 o 11 1 0 1321.31 1577.07 68.42 o 12 1 0 1681.23 1917.81 96.29 o 13 1 0 72.65 292.62 67.22 o 14 1 0 864.60 991.94 88.40 o 15 1 0 83.62 156.75 72.48 o 16 1 0 491.44 569.13 174.09 o 17 1 0 44.96 244.84 146.06 o 18 1 0 285.80 314.44 186.17 o 19 1 0 7.93 -74.49 152.70 o 0 2 0 48556.52 54017.70 1109.59 o 1 2 0 2328.43 2219.45 39.54 o 2 2 0 43760.63 45608.14 689.78 o 3 2 0 11370.08 11784.07 179.87 o 4 2 0 31419.63 32010.80 495.36 o 5 2 0 22798.17 23596.26 484.68 o 6 2 0 6133.89 6229.27 118.95 o 7 2 0 4581.92 4729.00 115.90 o 8 2 0 7985.51 8284.04 183.38 o 9 2 0 6928.25 7717.55 163.17 o 10 2 0 4430.53 4867.33 111.99 o 11 2 0 8476.86 8377.72 179.96 o 12 2 0 1564.40 1957.68 77.77 o 13 2 0 2744.48 2972.87 119.91 o 14 2 0 275.37 380.52 74.53 o 15 2 0 1041.85 1340.49 114.25 o 16 2 0 81.52 187.08 118.54 o 17 2 0 698.23 960.00 237.49 o 18 2 0 15.98 118.17 175.72 o 19 2 0 294.38 312.00 178.39 o 1 3 0 125801.13 135608.48 1942.79 o 2 3 0 21148.88 21704.25 321.57 o 3 3 0 28675.69 30044.61 438.71 o 4 3 0 262.67 329.79 22.11 o 5 3 0 54902.75 53012.96 854.22 o 6 3 0 23796.94 22052.34 445.60 o 7 3 0 37296.33 33978.34 622.58 o 8 3 0 14211.51 12163.34 231.49 o 9 3 0 11064.75 10576.74 292.25 o 10 3 0 2871.43 2942.54 82.51 o 11 3 0 6639.88 6627.07 152.59 o 12 3 0 3609.37 4011.06 112.98 o 13 3 0 1659.77 1723.91 101.97 o 14 3 0 4940.17 5276.42 182.35 o 15 3 0 106.64 127.86 82.56 o 16 3 0 1584.16 1958.98 159.91 o 17 3 0 141.14 179.13 149.12 o 18 3 0 1130.04 1442.95 216.56 o 19 3 0 1.46 -29.31 162.48 o 0 4 0 22118.60 25327.88 486.46 o 1 4 0 55.56 64.10 8.11 o 2 4 0 5394.19 6018.57 90.53 o 3 4 0 924.45 905.98 27.74 o 4 4 0 234.76 200.10 19.22 o 5 4 0 3915.07 3967.31 74.13 o 6 4 0 9484.10 10336.96 178.06 o 7 4 0 142.37 186.57 31.67 o 8 4 0 3663.33 4017.50 100.04 o 9 4 0 94.15 101.09 28.95 o 10 4 0 1497.88 1721.42 92.92 o 11 4 0 479.62 513.97 51.51 o 12 4 0 358.19 356.01 55.68 o 13 4 0 220.91 260.54 62.55 o 14 4 0 190.42 396.43 78.25 o 15 4 0 240.10 182.16 88.68 o 16 4 0 31.42 6.65 100.06 o 17 4 0 284.11 315.20 162.47 o 18 4 0 4.71 156.50 159.91 o 1 5 0 1275.66 1348.55 25.02 o 2 5 0 1983.04 2168.25 36.06 o 3 5 0 42427.87 42003.99 586.51 o 4 5 0 15401.21 15654.14 236.70 o 5 5 0 8504.24 8382.14 145.09 o 6 5 0 15159.99 16021.25 274.91 o 7 5 0 5684.58 5492.52 121.38 o 8 5 0 5775.41 6085.10 137.62 o 9 5 0 6130.23 6210.09 162.00 o 10 5 0 7579.28 6749.07 170.53 o 11 5 0 501.94 396.99 43.24 o 12 5 0 4194.63 4087.99 199.53 o 13 5 0 234.18 278.63 65.68 o 14 5 0 2780.90 2803.46 152.99 o 15 5 0 69.37 228.10 103.64 o 16 5 0 1024.89 995.99 129.64 o 17 5 0 1.25 183.29 155.58 o 18 5 0 381.12 414.72 320.64 o 0 6 0 44707.37 46283.80 885.19 o 1 6 0 64.01 69.62 10.81 o 2 6 0 38100.95 39323.87 541.17 o 3 6 0 473.73 465.85 17.14 o 4 6 0 55879.02 56481.69 829.91 o 5 6 0 8867.75 8795.96 167.22 o 6 6 0 22202.48 21185.17 343.44 o 7 6 0 4051.24 3686.37 103.02 o 8 6 0 7528.73 7410.40 151.35 o 9 6 0 2685.81 2304.91 92.44 o 10 6 0 2805.27 2709.80 87.71 o 11 6 0 7196.60 6792.12 179.88 o 12 6 0 4638.75 4329.94 159.15 o 13 6 0 6503.30 6341.06 185.03 o 14 6 0 264.72 218.63 84.29 o 15 6 0 1585.54 1798.57 152.53 o 16 6 0 145.05 176.77 150.18 o 17 6 0 1138.16 1524.44 210.72 o 18 6 0 26.30 162.04 206.60 o 1 7 0 2953.14 2785.44 46.73 o 2 7 0 4890.55 5393.81 84.46 o 3 7 0 2500.56 2316.31 44.11 o 4 7 0 42.62 38.95 15.01 o 5 7 0 9997.31 10241.11 174.96 o 6 7 0 3714.66 3954.05 93.80 o 7 7 0 2448.75 2342.98 66.92 o 8 7 0 67.49 117.93 38.34 o 9 7 0 715.18 706.51 54.31 o 10 7 0 936.16 903.99 59.29 o 11 7 0 2785.87 2382.71 94.37 o 12 7 0 85.94 94.93 59.77 o 13 7 0 1624.47 1693.38 102.47 o 14 7 0 3.07 37.32 61.73 o 15 7 0 261.92 395.38 112.03 o 16 7 0 10.68 41.77 154.44 o 17 7 0 32.47 76.82 163.96 o 18 7 0 8.75 -70.18 157.70 o 0 8 0 25643.43 24963.05 459.73 o 1 8 0 261.54 236.46 14.99 o 2 8 0 10812.25 10130.19 155.48 o 3 8 0 1441.41 1344.13 35.24 o 4 8 0 15178.24 15012.28 220.94 o 5 8 0 6987.28 7039.66 136.31 o 6 8 0 9879.35 9668.75 182.83 o 7 8 0 2466.92 2578.96 75.71 o 8 8 0 13755.50 12604.75 238.80 o 9 8 0 4763.66 4921.81 136.45 o 10 8 0 1721.20 1611.52 84.29 o 11 8 0 3785.03 3752.50 142.35 o 12 8 0 732.60 605.64 73.03 o 13 8 0 2893.40 2894.29 137.52 o 14 8 0 395.64 275.96 92.29 o 15 8 0 1636.22 1678.84 156.93 o 16 8 0 33.21 20.03 148.25 o 17 8 0 502.13 570.06 187.68 o 18 8 0 9.90 329.98 210.92 o 1 9 0 20422.89 20846.92 294.95 o 2 9 0 539.39 531.98 24.51 o 3 9 0 23049.05 23562.15 368.13 o 4 9 0 4124.20 4202.90 87.50 o 5 9 0 20493.92 19933.73 325.25 o 6 9 0 5344.95 5289.93 113.43 o 7 9 0 9373.87 9446.18 198.87 o 8 9 0 2779.73 2782.22 129.10 o 9 9 0 9733.68 9229.44 375.44 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11 0 4653.94 4794.22 125.92 o 9 11 0 5157.25 4777.54 144.05 o 10 11 0 2204.82 2290.12 101.78 o 11 11 0 777.83 791.05 81.70 o 12 11 0 1305.18 1494.48 152.54 o 13 11 0 656.22 574.22 100.51 o 14 11 0 1654.67 1906.58 247.36 o 15 11 0 72.85 -76.53 120.05 o 16 11 0 463.57 373.79 231.54 o 17 11 0 34.70 -81.91 285.83 o 0 12 0 18132.04 18407.75 425.93 o 1 12 0 6.30 -21.40 21.40 o 2 12 0 13276.63 13068.45 262.59 o 3 12 0 110.32 131.52 29.35 o 4 12 0 7164.64 7234.34 149.84 o 5 12 0 1294.01 1361.25 56.60 o 6 12 0 2854.59 2817.59 86.48 o 7 12 0 1388.08 1311.55 62.63 o 8 12 0 4366.43 4167.46 177.56 o 9 12 0 1852.22 1857.05 101.76 o 10 12 0 1719.23 1839.75 83.68 o 11 12 0 1468.68 1757.07 97.04 o 12 12 0 510.37 463.66 112.55 o 13 12 0 822.73 711.98 173.38 o 14 12 0 271.00 112.46 157.17 o 15 12 0 796.37 747.41 190.67 o 16 12 0 181.82 409.94 310.38 o 1 13 0 2.17 -25.20 25.20 o 2 13 0 47.60 27.54 27.96 o 3 13 0 473.66 497.02 42.43 o 4 13 0 106.82 116.18 37.11 o 5 13 0 275.62 337.91 51.52 o 6 13 0 248.82 296.84 44.96 o 7 13 0 161.40 135.17 43.60 o 8 13 0 5.42 -57.75 57.75 o 9 13 0 3.40 -47.10 47.10 o 10 13 0 394.00 498.25 63.18 o 11 13 0 43.72 36.79 63.51 o 12 13 0 188.88 235.81 144.52 o 13 13 0 4.96 2.57 162.19 o 14 13 0 61.09 -61.80 172.65 o 15 13 0 2.37 73.35 161.04 o 16 13 0 18.28 -280.84 280.84 o 0 14 0 10117.78 10250.33 319.32 o 1 14 0 428.33 349.67 40.65 o 2 14 0 6860.52 6850.49 156.15 o 3 14 0 369.81 307.71 42.22 o 4 14 0 5774.90 5660.47 145.76 o 5 14 0 502.53 444.36 52.99 o 6 14 0 4281.88 4318.72 125.18 o 7 14 0 1730.25 1800.78 79.27 o 8 14 0 1843.99 1859.40 95.21 o 9 14 0 1849.70 1817.24 98.19 o 10 14 0 608.17 424.66 86.32 o 11 14 0 863.65 985.29 175.70 o 12 14 0 556.49 587.10 183.58 o 13 14 0 934.70 1269.51 207.01 o 14 14 0 47.33 -85.72 158.71 o 15 14 0 427.41 177.89 180.03 o 1 15 0 2920.02 3044.06 96.59 o 2 15 0 3.31 -18.96 43.13 o 3 15 0 3822.35 3712.64 121.42 o 4 15 0 262.99 235.22 50.06 o 5 15 0 2383.00 2440.88 92.48 o 6 15 0 364.46 440.28 53.01 o 7 15 0 1203.64 1278.48 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20 0 220.00 423.56 245.16 o 8 20 0 549.98 341.46 265.11 o 9 20 0 278.68 357.57 272.01 o 10 20 0 234.34 253.41 266.26 o 1 21 0 367.38 287.03 99.25 o 2 21 0 36.85 68.28 105.67 o 3 21 0 414.30 558.54 143.39 o 4 21 0 13.42 -6.27 243.24 o 5 21 0 349.75 237.85 139.59 o 6 21 0 7.58 119.70 226.74 o 7 21 0 204.84 303.67 245.93 o 8 21 0 44.95 98.03 260.70 o 9 21 0 158.32 -81.72 252.83 o 0 22 0 262.81 592.37 204.87 o 1 22 0 0.19 -63.54 107.96 o 2 22 0 174.45 231.66 130.41 o 3 22 0 11.52 -13.99 270.58 o 4 22 0 105.36 209.10 138.45 o 5 22 0 72.24 287.74 225.78 o 6 22 0 66.51 132.36 238.83 o 7 22 0 34.37 -27.24 235.76 o 1 23 0 518.30 541.95 149.47 o 2 23 0 8.52 208.65 140.74 o 3 23 0 623.70 661.67 159.76 o 4 23 0 106.40 183.91 144.27 o 5 23 0 356.05 483.41 253.79 o 0 24 0 70.30 -52.56 192.98 o 1 24 0 1.98 -45.06 136.06 o 2 24 0 71.13 438.95 157.45 o -19 1 1 16.08 250.74 168.97 o -18 1 1 685.27 467.98 202.86 o -17 1 1 189.02 104.44 148.11 o -16 1 1 1670.33 1703.16 124.55 o -15 1 1 572.00 740.84 88.78 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