#------------------------------------------------------------------------------ #$Date: 2013-08-28 13:42:33 +0300 (Wed, 28 Aug 2013) $ #$Revision: 88054 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/77/2237730.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_2237730_Fobs loop_ _publ_author_name 'Kahlenberg, Volker' 'Schwaier, Timo' _publ_section_title ; Dipotassium hydrogencarbonate fluoride monohydrate ; _journal_coeditor_code WM2728 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i20 _journal_volume 69 _journal_year 2013 _space_group_IT_number 11 _symmetry_space_group_name_Hall '-P 2yb' _symmetry_space_group_name_H-M 'P 1 21/m 1' _cell_angle_alpha 90.000 _cell_angle_beta 105.121 _cell_angle_gamma 90.000 _cell_length_a 5.4228 _cell_length_b 7.1572 _cell_length_c 7.4539 _exptl_crystal_F_000 176.00 _reflns_d_resolution_high 0.8308 _[local]_cod_data_source_file wm2728Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' lu2o3_ii_2_TT in P 1 21/m 1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 89.58 _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' '-x, -y, -z' 'x, -y-1/2, z' 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 0 0 7.68 5.41 0.92 o 2 0 0 2640.52 2507.40 69.37 o 3 0 0 3754.45 3765.00 104.12 o 4 0 0 378.83 371.05 18.99 o 5 0 0 528.33 510.66 16.94 o 6 0 0 130.53 118.44 12.37 o 1 1 0 218.07 225.91 5.11 o 2 1 0 76.83 87.45 3.07 o 3 1 0 52.04 54.76 2.57 o 4 1 0 9.95 10.26 1.40 o 5 1 0 37.34 32.66 3.75 o 6 1 0 1.20 2.60 2.17 o 0 2 0 304.54 367.20 12.28 o 1 2 0 761.13 816.19 14.60 o 2 2 0 1419.40 1495.35 26.35 o 3 2 0 1.04 1.78 0.54 o 4 2 0 101.09 90.56 3.73 o 5 2 0 516.62 471.56 14.44 o 6 2 0 94.99 84.61 9.97 o 1 3 0 189.75 200.09 4.70 o 2 3 0 63.24 65.02 2.91 o 3 3 0 55.52 55.90 2.28 o 4 3 0 0.80 0.58 0.40 o 5 3 0 23.62 20.38 4.37 o 0 4 0 8023.79 7952.96 151.07 o 1 4 0 7.73 7.09 0.90 o 2 4 0 1086.60 1119.86 18.88 o 3 4 0 1679.81 1601.66 37.96 o 4 4 0 232.74 223.15 16.94 o 5 4 0 369.24 346.64 19.51 o 1 5 0 15.88 16.47 1.53 o 2 5 0 5.91 5.05 1.08 o 3 5 0 5.75 5.20 0.87 o 4 5 0 13.21 14.07 4.35 o 5 5 0 20.34 17.76 5.40 o 0 6 0 23.81 20.24 3.62 o 1 6 0 161.06 155.06 6.30 o 2 6 0 499.41 522.10 18.03 o 3 6 0 30.69 27.72 2.71 o 4 6 0 60.30 63.15 9.50 o 1 7 0 68.73 59.00 4.11 o 2 7 0 12.93 11.15 2.12 o 3 7 0 23.88 16.54 4.91 o 0 8 0 1377.72 1278.36 49.97 o 1 8 0 6.94 8.19 2.23 o 2 8 0 345.49 315.02 22.69 o -6 0 1 229.36 215.76 17.53 o -5 0 1 187.53 170.74 9.10 o -4 0 1 935.67 920.36 35.79 o -3 0 1 166.18 190.20 7.75 o -2 0 1 22.86 13.99 2.41 o -1 0 1 1141.13 1236.47 36.05 o 0 0 1 6.87 7.27 0.88 o 1 0 1 543.66 532.43 11.61 o 2 0 1 226.02 190.14 13.05 o 3 0 1 620.08 600.51 20.19 o 4 0 1 189.66 172.75 11.78 o 5 0 1 135.03 113.66 11.36 o 6 0 1 304.76 312.89 20.53 o -6 1 1 1.77 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624.04 625.53 14.77 o -3 4 1 118.23 121.30 5.27 o -2 4 1 35.92 34.42 2.34 o -1 4 1 718.40 709.20 11.87 o 0 4 1 0.37 0.61 0.54 o 1 4 1 382.83 389.92 8.18 o 2 4 1 162.40 160.90 6.33 o 3 4 1 409.84 401.48 13.95 o 4 4 1 167.90 185.70 14.91 o 5 4 1 91.69 88.31 10.98 o -4 5 1 17.67 16.41 2.26 o -3 5 1 21.30 21.61 2.55 o -2 5 1 1.00 -0.06 0.61 o -1 5 1 7.02 6.58 0.95 o 0 5 1 78.95 76.44 3.51 o 1 5 1 42.69 45.30 2.56 o 2 5 1 53.27 55.51 3.06 o 3 5 1 3.43 3.60 1.83 o 4 5 1 0.04 -0.11 1.87 o -4 6 1 301.80 303.89 21.71 o -3 6 1 438.56 455.12 18.56 o -2 6 1 631.66 628.69 32.03 o -1 6 1 1103.99 1072.86 19.75 o 0 6 1 22.38 22.71 2.06 o 1 6 1 1567.51 1544.60 29.37 o 2 6 1 127.30 134.04 7.15 o 3 6 1 344.88 347.04 22.64 o 4 6 1 446.73 492.83 29.26 o -3 7 1 0.51 2.13 2.14 o -2 7 1 13.45 16.84 3.81 o -1 7 1 0.04 -1.05 1.05 o 0 7 1 0.17 0.28 3.04 o 1 7 1 25.96 24.70 2.58 o 2 7 1 0.06 0.13 1.13 o 3 7 1 18.25 13.23 4.53 o -2 8 1 41.17 38.60 4.67 o -1 8 1 286.77 274.96 13.21 o 0 8 1 0.22 0.56 0.96 o 1 8 1 207.67 201.79 10.80 o 2 8 1 92.26 79.54 11.03 o -6 0 2 5.35 8.48 3.52 o -5 0 2 877.67 858.16 25.37 o -4 0 2 204.52 214.72 9.86 o -3 0 2 1018.99 1087.45 38.81 o -2 0 2 4408.35 4453.67 123.61 o -1 0 2 1944.22 1903.93 54.58 o 0 0 2 2533.22 2263.18 43.42 o 1 0 2 886.02 967.96 29.23 o 2 0 2 3267.04 3026.11 59.18 o 3 0 2 113.14 111.97 5.21 o 4 0 2 6.92 5.62 1.46 o 5 0 2 769.32 741.82 31.27 o -6 1 2 2.32 0.94 2.90 o -5 1 2 99.75 94.16 5.62 o -4 1 2 4.59 4.41 1.33 o -3 1 2 7.20 4.83 1.81 o -2 1 2 417.65 442.70 18.59 o -1 1 2 4.09 2.05 1.31 o 0 1 2 306.33 312.97 7.95 o 1 1 2 579.37 589.41 17.29 o 2 1 2 23.87 21.84 1.24 o 3 1 2 1.32 1.88 0.48 o 4 1 2 21.20 21.64 1.68 o 5 1 2 0.08 0.59 1.00 o -6 2 2 31.76 45.45 5.63 o -5 2 2 334.10 343.97 13.55 o -4 2 2 26.68 25.22 6.01 o -3 2 2 1067.37 1111.85 28.17 o -2 2 2 119.90 119.36 8.52 o -1 2 2 59.36 56.80 3.51 o 0 2 2 3771.58 3851.49 106.66 o 1 2 2 301.02 279.39 38.75 o 2 2 2 594.75 575.76 23.02 o 3 2 2 731.11 731.39 23.53 o 4 2 2 888.67 976.63 29.96 o 5 2 2 126.66 125.51 12.01 o -6 3 2 0.01 2.70 1.78 o -5 3 2 75.71 72.40 9.09 o -4 3 2 0.06 -0.70 1.32 o -3 3 2 0.10 -0.78 0.78 o -2 3 2 156.86 162.89 7.13 o -1 3 2 20.62 21.68 2.34 o 0 3 2 166.22 181.61 6.87 o 1 3 2 195.55 195.06 5.06 o 2 3 2 9.56 11.22 1.36 o 3 3 2 0.56 -0.11 0.82 o 4 3 2 6.60 3.95 2.23 o 5 3 2 0.53 -0.49 1.26 o -5 4 2 591.29 560.64 19.84 o -4 4 2 124.15 126.01 7.02 o -3 4 2 550.52 564.76 22.56 o -2 4 2 1766.25 1848.69 33.95 o -1 4 2 732.55 782.87 17.11 o 0 4 2 1016.95 1008.25 28.63 o 1 4 2 269.29 264.65 8.62 o 2 4 2 1532.04 1557.27 29.33 o 3 4 2 80.39 78.67 9.14 o 4 4 2 13.87 15.26 4.48 o 5 4 2 538.63 589.70 31.24 o -4 5 2 8.33 12.77 2.77 o -3 5 2 2.52 1.91 1.12 o -2 5 2 99.19 102.70 8.15 o -1 5 2 1.27 -0.06 0.56 o 0 5 2 48.36 45.72 3.45 o 1 5 2 164.84 160.17 9.49 o 2 5 2 13.09 14.82 2.41 o 3 5 2 8.03 10.80 1.90 o 4 5 2 17.47 17.64 5.12 o -4 6 2 15.41 15.79 3.17 o -3 6 2 435.42 477.92 21.80 o -2 6 2 104.29 109.89 7.08 o -1 6 2 30.23 28.52 2.84 o 0 6 2 1049.80 1004.70 26.45 o 1 6 2 23.49 23.66 2.82 o 2 6 2 338.32 351.67 15.26 o 3 6 2 317.31 330.89 22.36 o -3 7 2 4.03 2.79 2.09 o -2 7 2 4.05 3.08 1.97 o -1 7 2 17.06 19.64 3.11 o 0 7 2 33.07 28.49 3.54 o 1 7 2 6.98 8.17 3.08 o 2 7 2 1.82 -1.90 2.44 o 3 7 2 1.61 3.92 1.78 o -2 8 2 449.96 479.77 25.18 o -1 8 2 191.67 182.33 15.06 o 0 8 2 325.54 328.99 21.80 o 1 8 2 26.01 21.90 5.47 o -6 0 3 257.34 255.30 19.75 o -5 0 3 221.27 229.33 17.42 o -4 0 3 40.03 43.45 6.49 o -3 0 3 184.07 183.76 12.58 o -2 0 3 2470.38 2452.65 72.78 o -1 0 3 125.44 96.53 4.68 o 0 0 3 415.46 432.88 15.34 o 1 0 3 3759.47 3609.21 99.47 o 2 0 3 80.36 80.62 5.84 o 3 0 3 1326.34 1334.10 30.00 o 4 0 3 264.64 269.67 19.58 o 5 0 3 281.56 281.01 16.30 o -6 1 3 21.59 18.09 3.66 o -5 1 3 11.89 8.60 2.24 o -4 1 3 100.15 106.15 7.61 o -3 1 3 39.42 40.36 4.05 o -2 1 3 142.29 154.04 7.18 o -1 1 3 15.64 19.51 2.08 o 0 1 3 394.76 401.68 9.03 o 1 1 3 125.29 120.36 6.69 o 2 1 3 92.30 85.58 3.99 o 3 1 3 13.48 13.77 1.20 o 4 1 3 25.35 22.69 2.30 o 5 1 3 3.24 4.64 2.16 o -6 2 3 348.34 363.40 17.43 o -5 2 3 146.81 149.50 9.83 o -4 2 3 2257.46 2316.16 76.17 o -3 2 3 399.14 420.13 14.93 o -2 2 3 236.69 248.43 13.92 o 0 2 3 56.42 58.73 3.97 o 1 2 3 763.00 708.29 26.96 o 2 2 3 630.71 621.61 16.70 o 3 2 3 249.98 232.04 12.97 o 4 2 3 310.67 279.57 24.03 o 5 2 3 7.64 9.81 3.44 o -6 3 3 21.09 18.23 3.50 o -5 3 3 2.34 3.34 1.85 o -4 3 3 64.76 63.34 8.04 o -3 3 3 42.82 43.94 3.61 o -2 3 3 51.95 47.44 5.84 o -1 3 3 21.04 21.25 2.56 o 0 3 3 289.14 302.47 10.28 o 1 3 3 70.55 57.59 5.53 o 2 3 3 105.25 110.68 6.78 o 3 3 3 13.91 14.35 3.41 o 4 3 3 33.24 37.11 6.35 o -5 4 3 130.72 137.58 13.46 o -4 4 3 63.79 76.34 9.10 o -3 4 3 118.62 115.52 9.35 o -2 4 3 1106.68 1069.07 28.11 o -1 4 3 139.88 149.59 6.25 o 0 4 3 145.62 148.24 5.86 o 1 4 3 1846.35 1855.84 38.48 o 2 4 3 17.82 15.45 2.84 o 3 4 3 822.61 881.36 37.62 o 4 4 3 200.48 207.49 16.61 o -4 5 3 45.21 50.46 6.34 o -3 5 3 0.19 -1.38 1.47 o -2 5 3 53.84 58.51 6.77 o -1 5 3 0.01 -0.82 1.18 o 0 5 3 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