#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/67/2016711.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_2016711_Fobs loop_ _publ_author_name 'M\"uller, S.' 'Sch\"afer, O.' 'Keller, E.' _publ_section_title ; Rock salt--urea--water (1/1/1) at 293 and 117K ; _journal_coeditor_code GD3223 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m300 _journal_page_last m304 _journal_volume 64 _journal_year 2008 _space_group_IT_number 5 _symmetry_space_group_name_Hall 'I 2y' _symmetry_space_group_name_H-M 'I 1 2 1' _cell_angle_alpha 90.000 _cell_angle_beta 90.152 _cell_angle_gamma 90.000 _cell_length_a 6.4845 _cell_length_b 5.2362 _cell_length_c 17.3497 _exptl_crystal_F_000 280.00 _reflns_d_resolution_high 0.7043 _[local]_cod_data_source_file gd3223I_293Ksup2.hkl _[local]_cod_data_source_block I_293K #BEGIN Tags that were not found in dictionaries: _shelx_title ' HWK3_0m in I2' _shelx_refln_list_code 4 _shelx_F_calc_maximum 96.74 _shelx_F_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z+1/2' '-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 1 -7 0 20.16 23.11 2.85 o 3 -7 0 11.15 14.47 2.57 o 0 -6 0 22.04 24.58 3.71 o 2 -6 0 85.94 90.84 4.20 o 4 -6 0 32.96 31.66 2.96 o 1 -5 0 282.67 300.27 10.63 o 3 -5 0 209.78 215.20 5.41 o 5 -5 0 60.03 55.28 1.90 o 0 -4 0 975.89 906.15 18.42 o 2 -4 0 36.90 42.01 1.57 o 4 -4 0 745.04 732.98 23.86 o 6 -4 0 4.25 3.19 0.78 o 1 -3 0 883.41 836.05 16.56 o 3 -3 0 1325.65 1285.64 30.16 o 5 -3 0 553.18 543.60 13.65 o 7 -3 0 92.27 88.51 2.77 o 0 -2 0 1262.20 1373.70 23.37 o 2 -2 0 7908.10 7206.13 138.08 o 4 -2 0 624.29 604.34 11.99 o 6 -2 0 1201.95 1176.10 26.19 o 8 -2 0 32.88 35.21 2.06 o 1 -1 0 8209.11 7711.42 416.57 o 3 -1 0 1091.42 1108.52 25.95 o 5 -1 0 533.82 511.92 11.10 o 7 -1 0 275.42 265.27 8.96 o 9 -1 0 55.87 50.06 3.59 o 2 0 0 6645.98 6410.64 265.60 o 4 0 0 4590.62 4162.27 101.55 o 6 0 0 342.37 339.31 5.80 o 8 0 0 513.69 514.96 10.76 o 1 1 0 8257.33 7683.20 393.84 o 3 1 0 1095.96 1104.36 17.26 o 5 1 0 541.45 523.34 6.75 o 7 1 0 274.66 273.02 5.04 o 9 1 0 57.08 56.48 2.65 o 0 2 0 1286.61 1435.83 43.84 o 2 2 0 7975.02 7154.30 278.80 o 4 2 0 639.39 617.86 12.76 o 6 2 0 1211.85 1208.42 28.84 o 8 2 0 33.93 33.86 2.42 o 1 3 0 899.07 864.85 17.63 o 3 3 0 1358.12 1333.43 25.14 o 5 3 0 563.66 532.77 5.83 o 7 3 0 95.88 89.81 3.43 o 0 4 0 993.74 1026.62 34.05 o 2 4 0 39.45 44.95 1.33 o 4 4 0 762.57 731.33 28.19 o 6 4 0 4.13 3.14 0.97 o 1 5 0 296.19 314.81 10.91 o 3 5 0 218.97 232.68 7.00 o 5 5 0 63.83 60.07 2.46 o 0 6 0 18.86 11.02 3.42 o 2 6 0 88.90 88.41 3.30 o 4 6 0 29.98 29.82 2.28 o 1 7 0 22.37 21.48 2.14 o 3 7 0 12.34 14.46 3.27 o -2 -7 1 111.34 121.29 5.34 o 0 -7 1 22.40 23.76 2.90 o 2 -7 1 87.82 94.26 4.80 o -5 -6 1 87.97 95.41 4.54 o -3 -6 1 98.25 102.26 5.13 o -1 -6 1 128.94 134.71 4.99 o 1 -6 1 164.14 166.67 5.53 o 3 -6 1 70.95 67.68 5.08 o 5 -6 1 29.24 33.99 2.55 o -6 -5 1 26.13 26.91 2.14 o -4 -5 1 226.91 223.11 6.81 o -2 -5 1 4.27 9.38 1.12 o 0 -5 1 434.14 450.94 7.84 o 2 -5 1 61.17 60.71 5.89 o 4 -5 1 158.31 152.71 5.14 o 6 -5 1 16.09 18.56 1.39 o -7 -4 1 148.43 147.39 3.95 o -5 -4 1 209.09 201.39 5.30 o -3 -4 1 365.76 391.04 15.47 o -1 -4 1 610.08 593.83 11.22 o 1 -4 1 842.62 795.13 10.18 o 3 -4 1 655.56 610.28 16.59 o 5 -4 1 124.94 132.94 3.87 o 7 -4 1 41.27 47.66 2.11 o -8 -3 1 9.28 11.04 1.71 o -6 -3 1 150.94 152.28 3.98 o -4 -3 1 102.11 96.17 2.76 o -2 -3 1 1068.13 1057.79 23.97 o 0 -3 1 396.84 387.53 6.09 o 2 -3 1 555.95 577.88 17.80 o 4 -3 1 32.53 39.09 1.39 o 6 -3 1 130.22 130.88 4.62 o 8 -3 1 25.91 25.87 2.34 o -7 -2 1 39.13 44.14 2.02 o -5 -2 1 224.34 252.90 6.99 o -3 -2 1 1648.26 1561.61 35.42 o -1 -2 1 4206.15 3818.41 87.20 o 1 -2 1 541.11 858.68 26.79 o 3 -2 1 258.39 353.98 12.28 o 5 -2 1 405.89 360.77 8.84 o 7 -2 1 49.27 49.81 1.91 o -8 -1 1 56.76 59.27 2.47 o -6 -1 1 231.05 209.49 3.11 o -4 -1 1 649.46 665.21 10.75 o -2 -1 1 244.87 564.28 59.75 o 0 -1 1 1310.09 1365.39 27.51 o 2 -1 1 3882.84 3481.12 87.95 o 4 -1 1 448.68 427.66 8.35 o 6 -1 1 61.61 74.75 2.63 o 8 -1 1 39.29 37.32 3.15 o -9 0 1 1.06 2.55 1.04 o -7 0 1 92.46 89.93 2.70 o -5 0 1 11.82 14.30 0.73 o -3 0 1 318.58 298.65 2.80 o -1 0 1 0.21 5.13 0.72 o 1 0 1 60.34 56.61 1.72 o 3 0 1 374.52 325.62 5.62 o 5 0 1 3.64 3.73 0.46 o 7 0 1 14.27 16.86 1.23 o 9 0 1 7.75 11.10 1.50 o -8 1 1 54.00 61.74 2.52 o -6 1 1 245.30 231.32 5.54 o -4 1 1 621.38 626.94 12.06 o -2 1 1 247.13 550.95 40.47 o 0 1 1 1249.70 1347.46 15.57 o 2 1 1 3974.95 3479.62 53.79 o 4 1 1 430.56 413.00 11.76 o 6 1 1 66.53 76.27 3.48 o 8 1 1 37.05 39.21 2.09 o -7 2 1 36.06 43.89 1.78 o -5 2 1 218.44 242.88 5.03 o -3 2 1 1602.99 1528.02 23.76 o -1 2 1 4128.36 3710.76 68.58 o 1 2 1 517.96 815.49 20.80 o 3 2 1 240.95 326.92 14.02 o 5 2 1 392.47 348.88 7.60 o 7 2 1 46.40 48.46 2.10 o -8 3 1 9.80 10.06 1.71 o -6 3 1 145.26 147.89 3.35 o -4 3 1 113.00 105.00 2.12 o -2 3 1 1038.75 1041.37 20.18 o 0 3 1 421.60 438.41 9.27 o 2 3 1 534.32 567.40 15.22 o 4 3 1 37.29 40.49 1.69 o 6 3 1 125.02 122.32 3.97 o 8 3 1 27.27 24.45 2.26 o -7 4 1 146.61 146.48 4.60 o -5 4 1 203.76 192.16 3.83 o -3 4 1 357.33 382.34 9.32 o -1 4 1 597.02 602.95 11.90 o 1 4 1 828.36 826.28 24.30 o 3 4 1 643.41 612.93 15.13 o 5 4 1 120.26 127.16 3.16 o 7 4 1 40.56 48.17 2.78 o -6 5 1 26.46 28.67 2.03 o -4 5 1 222.61 225.37 4.21 o -2 5 1 5.95 10.41 0.97 o 0 5 1 425.80 427.83 12.67 o 2 5 1 62.26 66.77 4.62 o 4 5 1 154.50 157.34 7.42 o 6 5 1 17.38 19.55 1.76 o -5 6 1 88.12 89.58 4.54 o -3 6 1 97.18 98.00 3.58 o -1 6 1 127.33 133.41 3.94 o 1 6 1 162.82 150.29 6.00 o 3 6 1 69.89 68.73 5.45 o 5 6 1 29.01 34.02 2.28 o -2 7 1 111.08 112.95 4.13 o 0 7 1 22.67 22.69 2.81 o 2 7 1 87.11 84.02 3.59 o -3 -7 2 3.69 5.86 2.74 o -1 -7 2 3.75 4.90 1.81 o 1 -7 2 5.74 7.27 2.02 o -4 -6 2 42.93 41.49 2.61 o -2 -6 2 27.21 28.69 2.19 o 0 -6 2 116.31 120.05 4.70 o 2 -6 2 6.15 8.58 1.85 o 4 -6 2 20.62 22.08 2.71 o -5 -5 2 10.47 14.44 1.49 o -3 -5 2 30.47 30.66 1.72 o -1 -5 2 24.92 26.06 1.30 o 1 -5 2 20.97 19.93 2.14 o 3 -5 2 6.69 10.31 1.14 o 5 -5 2 36.44 35.94 1.60 o -6 -4 2 28.50 28.29 1.60 o -4 -4 2 105.79 109.18 2.42 o -2 -4 2 209.47 212.47 4.35 o 0 -4 2 326.48 320.63 5.06 o 2 -4 2 342.64 319.47 5.58 o 4 -4 2 24.20 29.05 1.27 o 6 -4 2 29.33 31.77 1.54 o -7 -3 2 8.39 12.14 1.25 o -5 -3 2 91.54 96.62 2.67 o -3 -3 2 6.82 12.25 0.69 o -1 -3 2 197.55 202.74 4.53 o 1 -3 2 137.63 147.66 3.33 o 3 -3 2 32.35 30.75 0.98 o 5 -3 2 23.29 33.95 1.33 o 7 -3 2 23.64 25.31 1.45 o -8 -2 2 2.93 4.96 1.35 o -6 -2 2 223.37 216.74 3.31 o -4 -2 2 98.56 106.76 2.93 o -2 -2 2 1796.43 1929.94 55.04 o 0 -2 2 43.39 42.83 1.18 o 2 -2 2 1922.76 1990.89 47.83 o 4 -2 2 250.39 226.86 6.58 o 6 -2 2 114.95 118.12 3.70 o 8 -2 2 22.11 23.14 1.85 o -9 -1 2 1.97 2.83 2.30 o -7 -1 2 31.40 31.38 1.72 o -5 -1 2 13.18 26.62 1.09 o -3 -1 2 16.87 27.49 1.31 o -1 -1 2 1210.45 1151.92 59.23 o 1 -1 2 1167.15 1189.88 34.93 o 3 -1 2 121.54 119.26 2.57 o 5 -1 2 130.31 121.39 3.09 o 7 -1 2 32.04 38.15 1.78 o 9 -1 2 11.50 8.41 3.18 o -8 0 2 89.11 85.17 3.46 o -6 0 2 0.03 4.44 0.63 o -4 0 2 3441.89 3325.12 40.29 o -2 0 2 31.68 29.45 1.02 o 0 0 2 1215.03 1248.52 12.24 o 2 0 2 7.41 8.38 1.08 o 4 0 2 2151.97 2117.06 38.11 o 6 0 2 58.91 59.20 1.61 o 8 0 2 34.22 34.16 1.94 o -9 1 2 2.27 3.71 2.25 o -7 1 2 29.54 28.85 1.47 o -5 1 2 14.01 24.54 1.49 o -3 1 2 17.20 27.27 1.85 o -1 1 2 1212.37 1194.80 27.58 o 1 1 2 1164.95 1195.23 24.57 o 3 1 2 121.63 121.02 1.93 o 5 1 2 130.15 121.45 2.34 o 7 1 2 32.19 38.95 1.90 o 9 1 2 11.48 11.28 2.28 o -8 2 2 2.62 3.64 1.07 o -6 2 2 224.36 225.76 5.15 o -4 2 2 96.18 107.71 2.76 o -2 2 2 1808.81 1921.70 33.56 o 0 2 2 43.10 48.20 2.33 o 2 2 2 1916.75 2003.96 45.09 o 4 2 2 251.59 223.76 3.27 o 6 2 2 114.22 106.16 5.29 o 8 2 2 22.32 23.08 2.69 o -7 3 2 8.98 10.03 1.53 o -5 3 2 88.96 89.90 2.50 o -3 3 2 6.01 10.37 0.69 o -1 3 2 200.47 209.30 4.79 o 1 3 2 138.33 150.91 2.07 o 3 3 2 33.21 31.25 1.19 o 5 3 2 23.90 31.37 1.56 o 7 3 2 23.40 24.09 2.07 o -6 4 2 27.27 27.54 1.79 o -4 4 2 105.46 105.96 3.60 o -2 4 2 206.84 213.55 4.12 o 0 4 2 328.53 354.36 6.55 o 2 4 2 343.61 339.43 7.40 o 4 4 2 23.84 30.94 2.05 o 6 4 2 30.16 32.03 2.19 o -5 5 2 11.19 13.98 1.43 o -3 5 2 30.95 32.31 1.49 o -1 5 2 25.45 27.09 1.31 o 1 5 2 21.35 20.37 1.05 o 3 5 2 6.80 9.08 1.00 o 5 5 2 35.96 37.42 2.00 o -4 6 2 41.93 39.39 3.14 o -2 6 2 27.02 23.07 1.99 o 0 6 2 115.92 116.29 3.10 o 2 6 2 5.82 7.69 1.38 o 4 6 2 21.08 24.61 2.56 o -3 7 2 3.84 7.38 2.79 o -1 7 2 3.89 3.57 1.35 o 1 7 2 5.80 5.47 1.44 o -2 -7 3 3.97 4.71 1.91 o 0 -7 3 79.29 79.63 4.42 o 2 -7 3 2.80 3.55 1.86 o -5 -6 3 12.26 11.80 1.82 o -3 -6 3 26.38 28.51 2.27 o -1 -6 3 44.32 46.19 3.13 o 1 -6 3 69.99 72.58 3.80 o 3 -6 3 46.66 45.55 3.30 o 5 -6 3 13.69 19.32 2.70 o -6 -5 3 98.04 93.45 3.23 o -4 -5 3 20.35 21.37 1.61 o -2 -5 3 355.08 359.11 8.70 o 0 -5 3 58.17 55.02 1.73 o 2 -5 3 641.06 633.98 9.96 o 4 -5 3 35.35 36.89 2.22 o 6 -5 3 103.88 106.71 4.28 o -7 -4 3 2.71 3.20 1.05 o -5 -4 3 13.56 15.87 1.20 o -3 -4 3 10.64 22.67 1.05 o -1 -4 3 31.32 34.90 1.31 o 1 -4 3 97.99 85.39 3.23 o 3 -4 3 109.36 106.07 3.60 o 5 -4 3 52.12 53.81 1.75 o 7 -4 3 4.61 5.72 1.00 o -8 -3 3 63.87 69.49 2.56 o -6 -3 3 13.00 15.83 1.49 o -4 -3 3 664.53 706.88 19.07 o -2 -3 3 190.32 177.38 3.39 o 0 -3 3 2386.15 2218.91 53.01 o 2 -3 3 120.83 118.20 4.48 o 4 -3 3 1233.83 1204.89 31.91 o 6 -3 3 32.99 33.85 1.73 o 8 -3 3 91.25 95.13 3.32 o -7 -2 3 15.03 16.81 1.29 o -5 -2 3 41.77 43.53 1.76 o -3 -2 3 125.45 122.18 3.60 o -1 -2 3 291.24 335.88 9.41 o 1 -2 3 351.43 352.28 3.79 o 3 -2 3 75.19 79.53 2.85 o 5 -2 3 27.88 32.73 1.35 o 7 -2 3 46.42 45.75 1.68 o -8 -1 3 20.82 20.78 1.71 o -6 -1 3 134.25 149.97 4.23 o -4 -1 3 221.52 220.22 5.97 o -2 -1 3 4902.14 4084.88 349.58 o 0 -1 3 106.72 111.03 5.23 o 2 -1 3 1458.63 1786.11 33.50 o 4 -1 3 410.71 373.27 6.28 o 6 -1 3 376.06 348.96 8.57 o 8 -1 3 11.57 11.43 1.40 o -9 0 3 3.70 4.34 1.18 o -7 0 3 9.48 12.17 1.27 o -5 0 3 134.23 130.66 2.54 o -3 0 3 227.63 220.50 11.43 o -1 0 3 250.15 239.06 6.46 o 1 0 3 93.22 98.08 1.72 o 3 0 3 561.95 529.27 4.99 o 5 0 3 342.84 303.92 8.69 o 7 0 3 0.98 2.75 0.69 o 9 0 3 14.61 15.86 1.93 o -8 1 3 21.93 20.52 1.68 o -6 1 3 129.08 139.04 5.55 o -4 1 3 228.35 224.79 5.74 o -2 1 3 4830.58 4212.61 120.14 o 0 1 3 119.25 122.20 2.37 o 2 1 3 1418.28 1722.21 62.67 o 4 1 3 422.79 398.12 4.93 o 6 1 3 362.45 322.11 8.59 o 8 1 3 12.89 13.28 1.48 o -7 2 3 16.01 16.89 1.58 o -5 2 3 44.24 47.79 1.39 o -3 2 3 122.22 120.88 3.07 o -1 2 3 291.48 325.14 5.31 o 1 2 3 375.29 381.50 8.05 o 3 2 3 82.73 82.27 3.16 o 5 2 3 23.56 30.53 1.73 o 7 2 3 46.33 43.57 2.91 o -8 3 3 62.51 67.82 3.32 o -6 3 3 13.84 14.36 1.35 o -4 3 3 649.22 674.67 22.99 o -2 3 3 189.44 168.94 4.76 o 0 3 3 2361.46 2374.82 59.40 o 2 3 3 121.35 123.94 3.23 o 4 3 3 1207.66 1148.52 34.94 o 6 3 3 32.32 34.57 2.11 o 8 3 3 89.57 90.37 3.73 o -7 4 3 2.57 0.69 1.01 o -5 4 3 13.42 13.97 1.33 o -3 4 3 9.37 19.50 1.15 o -1 4 3 33.21 36.27 1.08 o 1 4 3 98.42 98.59 2.66 o 3 4 3 102.79 108.87 2.45 o 5 4 3 50.86 51.11 2.11 o 7 4 3 4.39 4.51 1.36 o -6 5 3 96.67 96.99 3.26 o -4 5 3 20.48 21.75 1.42 o -2 5 3 348.07 347.51 8.39 o 0 5 3 58.28 55.79 1.67 o 2 5 3 634.26 626.04 19.10 o 4 5 3 35.31 35.58 2.58 o 6 5 3 102.93 107.15 3.99 o -5 6 3 12.12 11.90 2.26 o -3 6 3 25.99 26.75 2.48 o -1 6 3 42.81 44.10 2.05 o 1 6 3 68.57 68.08 2.92 o 3 6 3 46.41 44.87 1.95 o 5 6 3 13.30 14.14 1.63 o -2 7 3 4.17 2.71 1.30 o 0 7 3 78.39 81.13 3.48 o 2 7 3 2.85 2.65 1.29 o -1 -7 4 27.89 26.51 3.02 o 1 -7 4 26.05 24.90 2.97 o -4 -6 4 98.31 104.36 4.32 o -2 -6 4 23.65 24.11 2.10 o 0 -6 4 210.11 211.85 6.21 o 2 -6 4 8.17 8.22 1.92 o 4 -6 4 131.56 132.06 5.42 o -5 -5 4 27.73 32.09 2.30 o -3 -5 4 104.00 99.70 2.46 o -1 -5 4 156.68 147.31 2.78 o 1 -5 4 62.65 64.52 2.46 o 3 -5 4 31.04 34.72 2.26 o 5 -5 4 85.20 76.71 2.75 o -6 -4 4 201.31 215.56 9.27 o -4 -4 4 64.38 64.61 1.70 o -2 -4 4 1268.99 1205.20 21.02 o 0 -4 4 105.58 108.60 2.12 o 2 -4 4 912.95 837.14 33.49 o 4 -4 4 22.59 24.15 1.63 o 6 -4 4 282.30 248.46 7.28 o -7 -3 4 88.08 88.49 2.65 o -5 -3 4 220.97 208.76 5.06 o -3 -3 4 530.07 520.53 15.37 o -1 -3 4 1282.94 1355.85 32.28 o 1 -3 4 1386.69 1414.74 18.52 o 3 -3 4 631.93 622.52 14.98 o 5 -3 4 253.30 227.06 5.67 o 7 -3 4 127.56 120.52 4.01 o -8 -2 4 133.79 133.42 4.36 o -6 -2 4 41.00 35.86 1.55 o -4 -2 4 1392.16 1376.56 31.33 o -2 -2 4 192.28 282.77 10.27 o 0 -2 4 5648.22 5458.72 92.32 o 2 -2 4 805.40 835.08 22.12 o 4 -2 4 1575.91 1547.85 32.75 o 6 -2 4 25.62 24.26 1.10 o 8 -2 4 168.06 161.79 4.11 o -7 -1 4 218.43 222.49 8.06 o -5 -1 4 1125.86 1098.83 19.06 o -3 -1 4 3789.42 3698.77 119.24 o -1 -1 4 6559.11 6042.78 535.92 o 1 -1 4 9250.32 8556.21 140.74 o 3 -1 4 4159.18 4140.73 89.90 o 5 -1 4 1085.87 1055.31 24.12 o 7 -1 4 335.50 315.70 8.79 o -8 0 4 0.04 0.90 0.81 o -6 0 4 682.49 658.28 11.40 o -4 0 4 142.37 145.06 4.00 o -2 0 4 4734.11 4364.46 245.63 o 0 0 4 2.09 3.11 0.56 o 2 0 4 5504.56 5533.48 127.44 o 4 0 4 94.08 114.93 1.89 o 6 0 4 764.41 760.51 13.75 o 8 0 4 14.41 13.87 1.19 o -7 1 4 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