#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/67/2206700.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_2206700_Fobs loop_ _publ_author_name 'Billetter, Heinrich' 'Pantenburg, Ingo' 'Ruschewitz, Uwe' _publ_section_title ; Lithium hydrogen iodofumarate monohydrate ; _journal_coeditor_code HB6252 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1857 _journal_page_last m1859 _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 101.980 _cell_angle_gamma 90.000 _cell_length_a 7.5649 _cell_length_b 6.7833 _cell_length_c 15.5020 _exptl_crystal_F_000 496.00 _reflns_d_resolution_high 0.7569 _[local]_cod_data_source_file hb6252Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' billli2 in P 21/n (Li(HC4HO4I) H2O' _shelx_refln_list_code 4 _shelx_f_calc_maximum 176.64 _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 2 0 0 1843.75 1605.34 77.76 o 4 0 0 10920.94 10578.68 636.37 o 6 0 0 1626.06 1715.48 69.36 o 8 0 0 84.69 103.25 10.87 o 2 1 0 12092.70 12570.62 230.73 o 3 1 0 1191.21 1276.18 24.64 o 4 1 0 1052.70 956.60 26.07 o 5 1 0 2112.33 2134.54 62.81 o 6 1 0 556.14 600.68 17.23 o 7 1 0 31.30 39.65 6.11 o 8 1 0 405.05 545.03 13.63 o 9 1 0 142.30 130.40 13.83 o 1 2 0 3119.06 3142.12 41.60 o 2 2 0 2126.33 2253.34 41.32 o 3 2 0 11122.44 11361.73 204.83 o 4 2 0 359.22 365.99 8.41 o 5 2 0 3.06 6.62 7.02 o 6 2 0 214.66 254.53 7.40 o 7 2 0 919.17 972.58 15.78 o 8 2 0 0.39 5.11 6.57 o 9 2 0 155.84 158.94 10.11 o 1 3 0 9273.72 9764.74 803.89 o 2 3 0 6499.40 6550.61 84.92 o 3 3 0 1477.70 1427.85 21.97 o 4 3 0 12.13 14.78 6.43 o 5 3 0 2756.05 2938.26 50.22 o 6 3 0 747.40 707.48 10.80 o 7 3 0 50.11 85.29 7.37 o 8 3 0 99.33 67.05 7.34 o 9 3 0 95.50 97.75 7.52 o 1 4 0 133.38 112.12 15.44 o 2 4 0 448.11 434.12 12.44 o 3 4 0 224.79 242.19 6.98 o 4 4 0 1601.14 1566.38 29.77 o 5 4 0 294.54 317.50 6.98 o 6 4 0 766.90 871.58 12.55 o 7 4 0 9.04 22.46 6.60 o 8 4 0 43.92 21.11 7.44 o 2 5 0 1566.45 1469.05 37.18 o 3 5 0 154.40 137.56 6.55 o 4 5 0 651.58 742.04 20.66 o 5 5 0 62.97 49.94 6.01 o 6 5 0 233.18 246.28 7.33 o 7 5 0 2.18 5.65 5.39 o 8 5 0 390.14 311.27 10.05 o 3 6 0 1812.25 1805.52 65.87 o 4 6 0 11.24 12.77 6.31 o 5 6 0 76.51 54.49 6.87 o 6 6 0 201.42 256.47 11.27 o 7 6 0 266.26 206.14 9.20 o 4 7 0 12.16 13.81 6.70 o 5 7 0 411.19 413.50 23.30 o 6 7 0 123.88 79.79 7.57 o -9 0 1 138.17 132.66 24.80 o -7 0 1 747.98 775.49 79.81 o -5 0 1 1037.04 1122.48 64.06 o -3 0 1 6806.65 6718.29 277.86 o -1 0 1 528.90 627.95 46.22 o 3 0 1 24643.71 27006.25 1421.21 o 5 0 1 2.77 4.29 9.65 o 7 0 1 2523.52 2616.83 90.61 o 9 0 1 20.98 15.55 10.91 o -9 1 1 54.68 37.49 7.23 o -8 1 1 352.37 401.62 12.38 o -7 1 1 320.74 354.35 7.04 o -6 1 1 220.40 216.21 10.74 o -5 1 1 4450.50 4800.95 240.27 o -4 1 1 2243.76 2245.82 45.87 o -3 1 1 0.08 -2.13 9.48 o -2 1 1 14941.48 16564.74 133.04 o -1 1 1 865.47 869.07 31.51 o 0 1 1 935.11 898.65 13.59 o 1 1 1 3279.35 3100.08 48.22 o 2 1 1 10397.39 10428.82 338.75 o 3 1 1 1042.19 1016.59 28.68 o 4 1 1 1058.97 1021.12 27.98 o 5 1 1 2130.42 2050.53 46.34 o 6 1 1 1354.35 1361.66 27.52 o 7 1 1 30.59 42.12 5.44 o 8 1 1 54.17 41.95 6.72 o 9 1 1 211.70 218.36 8.06 o -9 2 1 30.38 35.04 8.33 o -8 2 1 38.97 29.53 8.00 o -7 2 1 4.18 4.86 6.62 o -6 2 1 2544.50 2640.15 60.38 o -5 2 1 137.66 151.29 7.59 o -4 2 1 4153.52 4255.37 74.88 o -3 2 1 6.57 19.70 8.40 o -2 2 1 7727.38 8219.48 241.98 o -1 2 1 4.14 16.68 16.97 o 1 2 1 496.94 461.07 8.58 o 2 2 1 64.41 55.51 6.09 o 3 2 1 702.82 687.82 12.28 o 4 2 1 10224.73 10180.32 305.25 o 5 2 1 0.52 -0.82 7.70 o 6 2 1 958.28 958.95 14.77 o 7 2 1 34.45 74.37 8.40 o 8 2 1 89.23 82.68 7.22 o 9 2 1 24.55 18.91 6.94 o -9 3 1 62.47 41.67 7.85 o -8 3 1 371.48 433.78 8.86 o -7 3 1 7.54 9.36 7.50 o -6 3 1 50.35 50.17 6.11 o -5 3 1 2188.06 2158.27 45.19 o -4 3 1 3840.69 4071.86 83.84 o -3 3 1 0.87 2.57 7.13 o -2 3 1 9191.75 9027.90 253.64 o -1 3 1 620.36 593.10 15.11 o 0 3 1 146.07 117.80 16.06 o 1 3 1 5324.08 5605.02 96.46 o 2 3 1 8507.66 8752.73 197.33 o 3 3 1 1013.72 999.43 24.97 o 4 3 1 1732.35 1852.11 29.31 o 5 3 1 1262.02 1226.50 18.29 o 6 3 1 711.54 742.30 13.09 o 7 3 1 58.72 61.85 7.57 o 8 3 1 218.45 237.67 8.38 o 9 3 1 87.97 70.25 12.78 o -8 4 1 71.14 63.18 7.11 o -7 4 1 503.71 517.17 7.85 o -6 4 1 138.33 199.32 8.48 o -5 4 1 217.49 249.88 6.96 o -4 4 1 1.31 1.88 6.98 o -3 4 1 5352.13 5612.73 186.06 o -2 4 1 870.21 845.19 19.47 o -1 4 1 1259.80 1186.84 81.13 o 1 4 1 6401.86 6504.79 159.01 o 2 4 1 8.80 11.77 5.68 o 3 4 1 6889.47 7253.99 103.60 o 4 4 1 6.50 14.75 5.73 o 5 4 1 116.45 93.93 5.78 o 6 4 1 501.28 561.44 11.81 o 7 4 1 561.94 583.30 10.70 o 8 4 1 47.21 45.92 6.67 o -8 5 1 29.07 14.52 5.95 o -7 5 1 233.60 245.73 6.30 o -6 5 1 331.04 302.89 8.87 o -5 5 1 1937.17 2006.16 85.35 o -4 5 1 11.31 7.39 5.35 o -3 5 1 197.19 140.68 7.62 o -2 5 1 833.08 833.25 20.47 o 2 5 1 414.09 393.17 11.84 o 3 5 1 860.35 794.97 22.29 o 4 5 1 0.30 -0.20 4.97 o 5 5 1 948.45 1053.21 21.84 o 6 5 1 270.44 243.56 6.50 o 7 5 1 4.78 8.17 5.52 o -7 6 1 1.45 2.40 6.27 o -6 6 1 304.08 294.87 17.00 o -5 6 1 165.37 188.66 10.39 o -4 6 1 815.60 723.45 42.32 o -3 6 1 735.91 787.17 12.49 o 3 6 1 635.97 664.80 23.98 o 4 6 1 1294.14 1268.36 63.73 o 5 6 1 30.07 36.88 5.41 o 6 6 1 122.68 125.73 7.14 o 7 6 1 8.96 10.51 5.66 o -6 7 1 18.02 2.64 6.76 o -5 7 1 35.37 26.62 7.33 o -4 7 1 350.34 406.26 12.34 o 4 7 1 147.51 196.26 11.89 o 5 7 1 36.91 18.54 6.71 o -8 0 2 2.13 -1.36 12.32 o -6 0 2 3089.68 3333.66 204.77 o -4 0 2 3540.33 3647.14 159.02 o 2 0 2 4164.64 4060.63 84.55 o 4 0 2 8747.89 8649.74 235.47 o 6 0 2 701.60 709.75 25.85 o 8 0 2 108.67 113.35 9.52 o -9 1 2 20.69 7.86 6.67 o -8 1 2 322.85 390.85 22.28 o -7 1 2 198.42 222.62 11.17 o -6 1 2 292.77 310.46 16.09 o -5 1 2 1308.65 1388.45 39.48 o -4 1 2 8144.32 8860.86 216.74 o -3 1 2 1.33 -3.22 11.76 o -2 1 2 31201.43 35094.66 146.64 o 0 1 2 2610.14 2583.05 46.29 o 1 1 2 2249.25 2032.54 43.29 o 3 1 2 1384.79 1251.35 23.36 o 4 1 2 116.08 93.38 5.35 o 5 1 2 1900.77 1858.34 39.50 o 6 1 2 937.36 954.70 15.38 o 7 1 2 13.12 0.97 6.34 o 8 1 2 171.32 196.28 6.65 o 9 1 2 96.03 93.84 11.36 o -9 2 2 136.27 148.05 10.13 o -8 2 2 67.64 73.53 6.78 o -7 2 2 826.51 871.26 27.21 o -6 2 2 247.62 296.91 8.01 o -5 2 2 106.66 123.89 7.97 o -4 2 2 367.20 379.19 11.97 o -3 2 2 8187.80 8109.80 134.49 o -2 2 2 629.35 608.36 20.87 o -1 2 2 4384.16 4596.32 40.51 o 0 2 2 430.18 410.76 9.95 o 2 2 2 36.32 29.67 5.60 o 3 2 2 3878.78 3540.35 55.77 o 4 2 2 121.57 134.95 5.65 o 5 2 2 1191.81 1154.33 23.10 o 6 2 2 52.36 60.27 6.17 o 7 2 2 2060.08 2167.55 72.12 o 8 2 2 21.88 11.55 5.96 o 9 2 2 15.23 19.18 10.38 o -9 3 2 14.89 15.29 7.21 o -8 3 2 158.89 118.03 6.78 o -7 3 2 668.46 826.76 9.88 o -6 3 2 260.64 253.24 6.89 o -5 3 2 1403.39 1412.81 36.77 o -4 3 2 1226.26 1125.77 28.25 o -3 3 2 1401.96 1436.44 47.84 o -2 3 2 2034.19 1992.33 40.45 o -1 3 2 12938.81 15010.85 122.11 o 0 3 2 1881.77 1850.42 27.83 o 1 3 2 1920.15 1845.76 29.09 o 2 3 2 1308.97 1250.21 9.45 o 3 3 2 1247.40 1180.36 18.82 o 4 3 2 198.02 199.90 6.15 o 5 3 2 1831.09 1976.97 38.05 o 6 3 2 335.46 302.64 5.74 o 7 3 2 5.57 5.54 7.47 o 8 3 2 79.37 41.21 5.92 o -8 4 2 5.90 4.56 6.08 o -7 4 2 8.99 21.35 6.91 o -6 4 2 490.42 472.10 13.91 o -5 4 2 59.40 94.83 6.91 o -4 4 2 1323.31 1216.51 38.39 o -3 4 2 525.67 518.08 20.18 o -2 4 2 4037.49 4060.22 72.29 o -1 4 2 59.55 54.07 8.35 o 0 4 2 5876.84 5916.63 121.19 o 1 4 2 431.54 351.83 8.37 o 2 4 2 445.63 422.60 7.55 o 3 4 2 782.98 794.24 14.82 o 4 4 2 3997.22 4131.55 73.59 o 5 4 2 45.34 45.25 5.53 o 6 4 2 309.81 350.12 10.49 o 7 4 2 159.55 212.03 7.20 o 8 4 2 147.88 127.22 7.56 o -8 5 2 172.57 131.73 8.23 o -7 5 2 17.14 16.92 5.84 o -6 5 2 2.81 6.04 6.34 o -5 5 2 424.98 372.45 8.13 o -4 5 2 1662.72 1729.95 96.97 o -3 5 2 539.96 528.35 17.55 o -2 5 2 2052.55 1993.60 42.38 o 1 5 2 408.69 426.44 23.01 o 2 5 2 2931.27 2952.54 89.65 o 3 5 2 292.19 288.15 7.34 o 4 5 2 195.55 252.67 8.78 o 5 5 2 312.69 310.89 7.12 o 6 5 2 576.97 570.40 7.14 o 7 5 2 51.22 36.81 6.21 o -7 6 2 228.92 182.03 7.17 o -6 6 2 111.76 125.08 6.20 o -5 6 2 112.98 141.77 10.56 o -4 6 2 304.94 311.73 12.66 o -3 6 2 1728.23 1727.26 36.85 o 2 6 2 20.34 29.26 10.63 o 3 6 2 324.48 362.86 14.80 o 4 6 2 294.93 345.58 10.34 o 5 6 2 172.38 137.82 5.84 o 6 6 2 260.29 320.70 9.08 o -6 7 2 141.82 112.26 7.18 o -5 7 2 361.38 332.48 22.20 o -4 7 2 10.61 6.70 6.34 o 3 7 2 286.90 274.77 28.19 o 4 7 2 113.62 94.90 6.67 o 5 7 2 352.88 390.59 22.92 o -9 0 3 252.57 313.87 34.72 o -7 0 3 296.33 326.89 24.61 o -5 0 3 1117.24 1088.11 49.88 o -3 0 3 4940.07 4768.87 43.80 o -1 0 3 103.42 63.88 15.18 o 3 0 3 7066.90 6656.83 142.34 o 5 0 3 5295.75 5444.57 154.44 o 7 0 3 1013.95 1077.90 27.09 o 9 0 3 0.61 -0.52 11.24 o -9 1 3 0.15 -2.32 6.80 o -8 1 3 229.72 260.04 10.94 o -7 1 3 623.82 738.86 34.76 o -6 1 3 19.10 11.08 8.06 o -5 1 3 417.13 484.96 14.15 o -4 1 3 6830.50 7075.66 155.82 o -3 1 3 80.23 67.18 13.52 o -2 1 3 724.11 709.48 21.71 o -1 1 3 11467.14 12066.47 72.23 o 0 1 3 6920.93 6718.47 230.33 o 1 1 3 7973.81 8041.60 98.90 o 2 1 3 12130.02 13185.67 188.03 o 3 1 3 5822.71 5363.24 63.55 o 4 1 3 29.53 38.05 5.07 o 5 1 3 4328.75 4429.63 89.20 o 6 1 3 568.80 542.95 17.82 o 7 1 3 153.16 167.21 6.34 o 8 1 3 46.02 42.98 5.80 o 9 1 3 344.48 322.28 20.43 o -9 2 3 4.53 15.44 7.60 o -8 2 3 72.23 89.74 6.91 o -7 2 3 12.85 12.51 6.14 o -6 2 3 3827.34 3836.67 57.85 o -5 2 3 119.48 126.67 8.53 o -4 2 3 1187.62 1208.72 26.42 o -3 2 3 68.45 65.24 15.58 o -2 2 3 4657.25 4628.65 43.24 o -1 2 3 2126.11 2219.29 50.46 o 1 2 3 203.33 165.96 6.12 o 2 2 3 2067.23 1931.16 41.75 o 3 2 3 317.34 330.56 6.09 o 4 2 3 6271.05 5964.49 119.86 o 5 2 3 36.48 33.00 4.63 o 6 2 3 99.78 92.85 5.10 o 7 2 3 98.30 138.15 7.24 o 8 2 3 619.10 645.40 13.76 o 9 2 3 18.57 1.07 6.70 o -9 3 3 42.81 31.52 6.80 o -8 3 3 192.29 187.93 7.39 o -7 3 3 301.09 297.08 11.20 o -6 3 3 201.19 220.15 7.52 o -5 3 3 797.92 760.40 20.07 o -4 3 3 4916.81 4938.73 142.83 o -3 3 3 66.95 66.02 9.73 o -2 3 3 1291.77 1135.19 67.73 o -1 3 3 6527.92 7236.30 185.57 o 0 3 3 7416.35 7749.31 215.43 o 1 3 3 1408.20 1365.97 23.70 o 2 3 3 12124.39 12602.55 188.31 o 3 3 3 2691.93 2740.85 56.87 o 4 3 3 33.76 39.97 5.33 o 5 3 3 270.19 237.66 5.21 o 6 3 3 527.42 569.22 6.71 o 7 3 3 250.95 269.60 7.66 o 8 3 3 87.89 104.31 6.89 o -8 4 3 131.84 121.29 7.29 o -7 4 3 415.01 377.46 7.84 o -6 4 3 150.25 200.78 7.01 o -5 4 3 436.96 443.20 11.98 o -4 4 3 0.55 3.22 8.07 o -3 4 3 5285.80 5179.39 152.25 o -2 4 3 183.20 186.91 8.13 o -1 4 3 7.59 7.59 8.18 o 0 4 3 534.65 500.44 12.28 o 1 4 3 7660.61 8344.90 155.00 o 2 4 3 141.61 150.49 5.97 o 3 4 3 2096.99 2133.07 37.32 o 4 4 3 740.19 763.24 10.61 o 5 4 3 1146.82 1081.13 20.40 o 6 4 3 129.33 162.84 5.81 o 7 4 3 333.99 345.70 6.20 o 8 4 3 15.10 29.15 7.57 o -8 5 3 81.85 48.89 8.05 o -7 5 3 462.27 467.80 12.08 o -6 5 3 205.85 190.15 6.73 o -5 5 3 1136.74 1053.72 41.88 o -4 5 3 169.23 141.14 6.28 o -3 5 3 1001.10 1016.83 17.78 o -2 5 3 364.05 375.74 8.53 o -1 5 3 6187.75 6716.89 305.26 o 0 5 3 1.69 3.81 13.37 o 1 5 3 311.93 348.50 14.28 o 2 5 3 1180.33 1161.77 26.01 o 3 5 3 1307.40 1254.26 16.66 o 4 5 3 163.17 151.20 4.93 o 5 5 3 708.33 793.89 7.65 o 6 5 3 296.83 261.62 9.46 o 7 5 3 12.51 9.08 6.06 o -7 6 3 0.13 -4.83 6.26 o -6 6 3 496.59 441.25 23.22 o -5 6 3 327.99 358.80 23.80 o -4 6 3 148.44 116.14 6.99 o -3 6 3 376.34 391.56 8.76 o -2 6 3 556.86 590.70 24.18 o 2 6 3 411.62 378.07 15.14 o 3 6 3 5.60 16.89 6.19 o 4 6 3 876.24 866.52 21.01 o 5 6 3 10.59 8.79 5.12 o 6 6 3 14.99 10.11 6.83 o -6 7 3 9.65 10.62 6.85 o -5 7 3 75.38 59.73 7.40 o -4 7 3 422.35 450.03 12.64 o 3 7 3 62.53 49.94 11.15 o 4 7 3 21.92 39.27 7.16 o 5 7 3 0.52 -0.20 6.05 o -8 0 4 76.06 100.42 10.26 o -6 0 4 3803.63 4121.82 213.04 o -4 0 4 402.35 386.58 24.38 o 0 0 4 13888.72 14752.93 158.61 o 2 0 4 4052.12 3922.03 81.26 o 4 0 4 4273.49 3951.94 89.96 o 6 0 4 85.55 79.87 6.96 o 8 0 4 291.53 301.19 29.29 o -9 1 4 17.51 -1.56 7.03 o -8 1 4 463.98 536.56 24.70 o -7 1 4 112.10 118.69 7.34 o -6 1 4 350.12 403.01 16.40 o -5 1 4 1122.60 1114.22 47.34 o -4 1 4 10377.49 11160.89 231.17 o -3 1 4 1976.94 1894.88 75.11 o -2 1 4 475.80 491.67 15.42 o -1 1 4 8244.45 8571.29 193.84 o 1 1 4 353.60 319.96 6.87 o 2 1 4 2805.07 2322.94 25.02 o 3 1 4 8881.33 8888.69 116.67 o 4 1 4 33.63 40.28 4.67 o 5 1 4 1426.46 1404.41 19.33 o 6 1 4 1220.95 1315.92 27.57 o 7 1 4 162.47 166.15 5.03 o 8 1 4 40.02 25.69 6.38 o 9 1 4 94.86 45.58 8.32 o -9 2 4 241.31 236.21 18.48 o -8 2 4 58.26 71.33 7.22 o -7 2 4 188.98 190.68 10.44 o -6 2 4 30.73 50.91 9.92 o -5 2 4 2704.99 2905.90 84.58 o -4 2 4 0.45 0.37 12.28 o -3 2 4 15794.66 16637.79 538.01 o -2 2 4 359.38 363.14 12.48 o -1 2 4 1026.89 948.61 19.47 o 0 2 4 1496.89 1399.90 17.35 o 1 2 4 10458.97 9957.05 72.14 o 2 2 4 13.97 17.31 4.63 o 3 2 4 1250.91 1170.10 13.23 o 4 2 4 210.21 189.63 4.93 o 5 2 4 2884.27 2783.92 48.88 o 6 2 4 3.82 2.47 3.97 o 7 2 4 813.95 835.17 12.24 o 8 2 4 3.03 -6.30 6.30 o -9 3 4 0.24 10.93 8.93 o -8 3 4 68.93 45.24 7.14 o -7 3 4 161.71 224.62 8.34 o -6 3 4 40.21 43.73 6.77 o -5 3 4 324.77 298.48 18.25 o -4 3 4 1057.67 941.44 25.51 o -3 3 4 2299.19 2281.30 65.24 o -2 3 4 940.73 826.84 31.80 o -1 3 4 8239.75 8580.29 212.76 o 0 3 4 2901.75 2912.30 41.41 o 1 3 4 13.65 23.96 5.81 o 2 3 4 315.57 282.90 5.66 o 3 3 4 7280.60 7320.45 82.33 o 4 3 4 0.74 -0.44 4.54 o 5 3 4 1815.99 1866.67 27.33 o 6 3 4 881.80 787.40 13.76 o 7 3 4 31.54 22.18 6.03 o 8 3 4 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