#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:22:08 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181032 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/12/2211229.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_2211229_Fobs loop_ _publ_author_name 'Fleck, Michel' _publ_section_title ; Guanidinium hydrogen selenate ; _journal_coeditor_code WM2053 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o4939 _journal_page_last o4941 _journal_volume 62 _journal_year 2006 _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 92.620 _cell_angle_gamma 90.000 _cell_length_a 8.3590 _cell_length_b 5.1110 _cell_length_c 14.8450 _exptl_crystal_F_000 400.00 _reflns_d_resolution_high 0.7002 _cod_data_source_file wm2053Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Guanidinium Hydrogen Selenate in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 106.40 _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 6082.86 5458.67 133.00 o 6 0 0 2328.24 2290.53 47.93 o 8 0 0 169.87 211.01 5.77 o 10 0 0 34.14 33.91 2.64 o 1 1 0 576.35 493.70 8.79 o 2 1 0 30.61 23.81 0.71 o 3 1 0 37.45 67.66 1.20 o 4 1 0 31.43 28.16 0.74 o 5 1 0 1709.89 1589.33 26.17 o 7 1 0 3653.52 3601.17 213.68 o 8 1 0 0.15 2.95 0.96 o 9 1 0 847.37 936.07 30.31 o 10 1 0 0.04 -0.23 0.81 o 11 1 0 249.40 308.32 38.19 o 1 2 0 1603.87 1521.13 29.70 o 2 2 0 6350.87 6047.84 109.90 o 3 2 0 150.72 157.04 2.45 o 4 2 0 2616.34 2474.29 41.41 o 5 2 0 119.66 121.59 1.98 o 6 2 0 1161.85 1166.98 22.93 o 7 2 0 9.87 12.37 1.86 o 8 2 0 220.77 209.14 21.14 o 9 2 0 19.96 15.59 1.97 o 10 2 0 29.14 20.58 2.58 o 11 2 0 1.07 2.44 1.94 o 1 3 0 152.37 138.13 2.34 o 2 3 0 55.85 47.19 1.56 o 3 3 0 1269.47 1182.00 19.56 o 4 3 0 20.22 26.24 0.76 o 5 3 0 1798.57 1754.02 29.48 o 7 3 0 1528.54 1496.48 69.35 o 8 3 0 10.42 14.63 1.04 o 9 3 0 872.25 734.52 92.49 o 10 3 0 1.70 2.84 1.35 o 0 4 0 3157.14 3436.13 77.59 o 1 4 0 8.91 11.07 0.56 o 2 4 0 3764.14 3736.30 77.73 o 3 4 0 32.45 31.22 1.25 o 4 4 0 1815.18 1780.05 36.21 o 5 4 0 6.80 9.51 0.90 o 6 4 0 475.91 474.92 14.04 o 7 4 0 7.24 5.15 0.64 o 8 4 0 82.13 70.33 3.15 o 9 4 0 0.02 3.36 2.47 o 1 5 0 5.91 6.88 0.78 o 2 5 0 34.09 29.34 0.94 o 3 5 0 270.19 276.19 4.78 o 4 5 0 144.82 140.88 8.69 o 5 5 0 291.03 302.11 8.04 o 6 5 0 20.15 81.31 8.07 o 7 5 0 201.08 215.48 15.69 o 8 5 0 4.24 4.01 3.46 o 0 6 0 905.26 1036.93 124.34 o 1 6 0 1.49 3.98 0.88 o 2 6 0 994.39 998.61 20.92 o 3 6 0 45.32 44.09 1.56 o 4 6 0 519.17 487.36 23.31 o 5 6 0 6.71 6.80 1.41 o 6 6 0 150.82 137.18 8.96 o 1 7 0 3.84 4.18 1.43 o 2 7 0 1.20 0.81 2.51 o 3 7 0 49.25 47.01 2.40 o -11 0 1 259.20 287.00 21.54 o -9 0 1 27.32 32.68 2.24 o -7 0 1 73.57 76.41 2.24 o -5 0 1 44.31 54.55 1.36 o -3 0 1 1132.57 1020.73 24.58 o 5 0 1 5585.26 5239.67 145.23 o 7 0 1 1395.23 1461.73 39.34 o 9 0 1 897.91 1035.24 31.23 o 11 0 1 320.52 339.74 16.66 o -11 1 1 0.23 1.31 1.57 o -10 1 1 350.21 384.71 33.10 o -9 1 1 24.65 20.12 1.14 o -8 1 1 807.70 867.76 24.48 o -7 1 1 6.03 11.44 1.69 o -6 1 1 3609.04 3492.33 57.20 o -5 1 1 392.50 352.34 5.98 o -4 1 1 6062.06 5922.59 98.69 o -3 1 1 4317.44 4397.19 98.76 o -2 1 1 7337.10 7151.76 193.96 o -1 1 1 145.34 133.08 2.14 o 0 1 1 4855.59 5444.79 224.83 o 1 1 1 9.15 9.52 0.41 o 2 1 1 4560.49 4504.21 95.99 o 3 1 1 65.20 61.95 2.28 o 4 1 1 1705.75 1636.38 31.11 o 5 1 1 108.76 126.18 2.59 o 6 1 1 97.97 72.49 3.87 o 8 1 1 79.53 66.45 2.22 o 9 1 1 76.75 63.37 2.08 o 10 1 1 149.03 166.80 5.94 o 11 1 1 33.91 25.15 3.90 o -11 2 1 266.10 276.64 41.69 o -10 2 1 32.90 31.39 3.53 o -9 2 1 154.45 166.33 4.97 o -8 2 1 19.93 12.28 0.88 o -7 2 1 25.07 24.62 0.82 o -6 2 1 62.88 185.68 4.85 o -5 2 1 49.82 47.97 1.12 o -4 2 1 45.61 54.04 1.02 o -3 2 1 1036.15 957.04 14.63 o -2 2 1 0.19 0.55 0.31 o -1 2 1 3216.27 3022.01 54.86 o 0 2 1 3901.87 4358.98 85.40 o 1 2 1 5064.63 4903.70 100.45 o 2 2 1 34.21 35.49 0.76 o 3 2 1 6129.45 6093.88 123.51 o 4 2 1 401.06 460.77 6.87 o 5 2 1 3579.25 3534.39 65.70 o 7 2 1 975.18 1060.25 71.33 o 8 2 1 11.68 13.09 0.91 o 9 2 1 448.51 491.55 33.82 o 10 2 1 5.77 3.59 1.05 o 11 2 1 113.16 123.18 5.61 o -10 3 1 231.74 240.82 11.01 o -9 3 1 0.46 0.80 0.78 o -8 3 1 764.92 721.43 68.85 o -7 3 1 91.23 185.38 15.54 o -6 3 1 1961.35 2047.82 36.07 o -5 3 1 19.85 20.31 0.93 o -4 3 1 6468.32 6388.39 114.69 o -3 3 1 346.75 356.07 5.80 o -2 3 1 7098.78 7033.43 129.98 o -1 3 1 519.93 514.29 8.52 o 0 3 1 2961.10 3120.89 54.06 o 1 3 1 137.39 148.07 2.69 o 2 3 1 1733.66 1648.12 28.60 o 3 3 1 9.84 11.35 0.65 o 4 3 1 160.54 155.02 2.60 o 5 3 1 1.24 3.89 1.05 o 6 3 1 1.86 3.47 0.58 o 7 3 1 114.73 119.55 3.55 o 8 3 1 91.83 80.56 5.22 o 9 3 1 2.24 6.70 0.99 o 10 3 1 276.57 216.74 11.52 o -9 4 1 148.01 101.15 5.97 o -8 4 1 3.98 4.14 2.98 o -7 4 1 1.65 1.12 0.55 o -6 4 1 0.42 59.63 2.37 o -5 4 1 35.34 32.27 1.73 o -4 4 1 7.13 10.65 1.22 o -3 4 1 303.25 305.91 6.13 o -2 4 1 48.26 49.48 1.13 o -1 4 1 479.70 487.34 25.09 o 0 4 1 0.24 -0.42 1.15 o 1 4 1 871.18 864.41 13.86 o 2 4 1 224.14 205.05 3.19 o 3 4 1 2771.92 2811.65 46.84 o 4 4 1 382.37 342.45 6.93 o 5 4 1 1318.44 1321.66 29.40 o 6 4 1 14.48 71.29 3.39 o 7 4 1 556.52 592.69 18.24 o 8 4 1 2.31 4.07 2.00 o 9 4 1 199.29 147.24 22.28 o -8 5 1 285.12 253.40 20.90 o -7 5 1 0.89 10.62 2.68 o -6 5 1 556.89 572.21 18.13 o -5 5 1 0.12 6.48 5.86 o -4 5 1 1589.89 1553.29 32.55 o -3 5 1 0.17 -1.02 1.02 o -2 5 1 1786.94 1834.23 28.25 o -1 5 1 35.29 33.05 1.93 o 0 5 1 777.63 874.75 14.07 o 1 5 1 23.79 21.97 0.88 o 2 5 1 316.49 340.48 7.35 o 3 5 1 0.03 0.11 0.65 o 4 5 1 18.20 17.59 1.00 o 5 5 1 0.68 5.39 1.27 o 6 5 1 3.93 4.46 1.02 o 7 5 1 0.55 5.73 2.21 o 8 5 1 59.24 54.66 3.06 o -6 6 1 0.14 13.59 1.78 o -5 6 1 4.02 5.05 1.40 o -4 6 1 1.93 1.88 1.10 o -3 6 1 126.61 126.65 7.91 o -2 6 1 4.05 2.93 0.95 o -1 6 1 472.16 528.25 13.90 o 0 6 1 0.67 2.15 2.07 o 1 6 1 918.22 965.78 17.08 o 2 6 1 0.30 -0.25 0.96 o 3 6 1 1172.87 1193.35 28.37 o 4 6 1 0.04 0.10 2.81 o 5 6 1 697.23 655.41 22.03 o 6 6 1 0.11 28.70 11.05 o -3 7 1 0.10 -0.22 1.97 o -2 7 1 307.33 307.10 8.31 o -1 7 1 0.36 -0.37 1.97 o 0 7 1 243.61 263.12 9.80 o 1 7 1 0.03 -1.64 1.64 o 2 7 1 84.68 78.26 7.97 o 3 7 1 2.70 2.46 1.61 o -10 0 2 676.35 818.36 50.25 o -8 0 2 3422.37 3503.91 125.65 o -6 0 2 8194.14 8216.51 216.36 o -4 0 2 1884.54 1541.13 36.95 o -2 0 2 3347.74 3165.29 103.79 o 0 0 2 12.69 16.69 1.43 o 2 0 2 1753.85 1363.18 45.14 o 4 0 2 986.82 854.60 22.33 o 6 0 2 6213.38 6239.92 179.86 o 8 0 2 3100.44 3260.59 96.32 o 10 0 2 720.18 766.37 23.02 o -11 1 2 2.30 1.03 3.90 o -10 1 2 0.67 1.16 1.05 o -9 1 2 64.55 66.31 3.90 o -8 1 2 0.61 1.71 0.68 o -7 1 2 634.39 615.66 12.20 o -6 1 2 28.90 34.70 0.91 o -5 1 2 3596.82 3398.53 59.87 o -4 1 2 30.20 18.35 1.59 o -3 1 2 2768.86 2394.88 42.85 o -2 1 2 56.57 51.24 0.94 o 0 1 2 306.87 352.85 6.23 o 2 1 2 3.08 3.31 0.37 o 3 1 2 2817.77 2435.41 47.90 o 4 1 2 18.58 17.92 0.65 o 5 1 2 1877.79 1802.51 33.66 o 6 1 2 162.81 131.87 2.54 o 7 1 2 411.66 424.79 9.37 o 8 1 2 52.76 44.67 1.49 o 9 1 2 112.94 115.92 3.16 o 10 1 2 2.01 1.50 1.86 o 11 1 2 0.83 1.81 1.69 o -11 2 2 11.54 9.41 3.12 o -10 2 2 361.64 316.96 12.13 o -9 2 2 3.61 3.82 0.98 o -8 2 2 1198.57 1194.05 70.75 o -7 2 2 123.54 178.16 23.80 o -6 2 2 2082.00 2060.61 36.81 o -5 2 2 429.97 410.51 7.87 o -4 2 2 945.54 849.70 14.14 o -3 2 2 208.80 183.52 2.65 o -2 2 2 1381.73 1291.09 23.90 o -1 2 2 18.96 16.83 0.52 o 0 2 2 1104.91 1261.88 22.39 o 1 2 2 248.17 255.01 4.38 o 2 2 2 36.39 55.65 1.12 o 3 2 2 243.51 239.31 4.84 o 4 2 2 273.55 249.23 4.33 o 5 2 2 88.28 90.14 4.01 o 6 2 2 1582.85 1599.07 27.56 o 7 2 2 78.09 191.32 10.86 o 8 2 2 1213.59 1029.12 33.80 o 9 2 2 17.85 12.43 1.32 o 10 2 2 369.48 386.78 10.93 o 11 2 2 34.04 31.93 2.18 o -10 3 2 0.07 -1.08 1.90 o -9 3 2 32.04 26.44 1.22 o -8 3 2 0.37 0.61 1.12 o -7 3 2 399.40 397.93 11.20 o -6 3 2 9.93 14.37 0.74 o -5 3 2 2216.68 2102.24 45.41 o -4 3 2 5.63 4.75 0.43 o -3 3 2 7466.41 7463.54 128.11 o -2 3 2 54.63 54.04 1.05 o -1 3 2 10593.00 11244.98 377.88 o 0 3 2 76.21 88.00 1.47 o 1 3 2 8720.29 9238.75 186.58 o 2 3 2 29.53 30.57 1.25 o 3 3 2 3880.94 3844.24 60.59 o 4 3 2 149.86 150.83 6.12 o 5 3 2 1455.13 1447.67 24.75 o 6 3 2 32.83 28.89 2.31 o 7 3 2 538.64 534.99 10.93 o 8 3 2 3.91 4.43 0.88 o 9 3 2 15.34 17.54 1.19 o 10 3 2 13.36 13.17 1.87 o -9 4 2 1.32 -1.77 1.77 o -8 4 2 644.46 574.59 60.50 o -7 4 2 1.33 39.96 4.27 o -6 4 2 584.43 566.22 14.58 o -5 4 2 55.32 58.34 3.53 o -4 4 2 756.81 773.72 13.22 o -3 4 2 60.11 56.16 1.19 o -2 4 2 257.46 253.01 4.18 o -1 4 2 0.32 0.91 0.51 o 0 4 2 140.54 152.04 2.57 o 1 4 2 0.14 0.39 0.61 o 2 4 2 194.39 171.55 2.69 o 3 4 2 15.49 16.36 1.15 o 4 4 2 1183.32 1180.31 22.82 o 5 4 2 5.84 8.22 1.00 o 6 4 2 693.73 669.98 17.25 o 7 4 2 2.33 34.15 3.19 o 8 4 2 497.50 442.54 17.58 o 9 4 2 0.06 0.99 3.69 o -8 5 2 2.35 -0.83 2.26 o -7 5 2 89.72 93.27 3.80 o -6 5 2 20.17 19.08 1.77 o -5 5 2 347.99 365.26 14.60 o -4 5 2 182.12 173.21 6.52 o -3 5 2 1558.21 1562.78 26.91 o -2 5 2 192.70 184.77 3.70 o -1 5 2 1367.85 1435.85 22.68 o 0 5 2 31.30 33.03 1.66 o 1 5 2 1149.50 1229.84 21.81 o 2 5 2 87.44 82.42 1.68 o 3 5 2 971.85 1014.48 18.15 o 4 5 2 59.91 51.16 3.12 o 5 5 2 419.95 435.31 20.46 o 6 5 2 0.39 2.02 1.10 o 7 5 2 215.87 225.42 7.21 o 8 5 2 5.10 5.80 1.90 o -6 6 2 196.93 177.54 8.27 o -5 6 2 4.26 12.80 5.19 o -4 6 2 237.13 234.86 6.31 o -3 6 2 29.52 24.26 3.53 o -2 6 2 68.89 72.10 1.99 o -1 6 2 5.37 4.99 0.71 o 0 6 2 5.48 6.02 0.98 o 1 6 2 3.85 6.51 0.93 o 2 6 2 49.92 51.70 4.10 o 3 6 2 20.13 17.68 1.24 o 4 6 2 264.26 274.10 6.47 o 5 6 2 4.74 8.66 2.28 o 6 6 2 223.69 210.62 15.15 o -3 7 2 267.10 249.97 8.53 o -2 7 2 0.04 2.04 1.53 o -1 7 2 363.22 362.58 13.02 o 0 7 2 23.66 26.61 3.22 o 1 7 2 333.58 348.93 31.38 o 2 7 2 1.23 2.38 1.47 o 3 7 2 246.51 226.32 10.77 o -11 0 3 132.19 181.30 13.64 o -9 0 3 477.93 562.13 26.51 o -7 0 3 2973.01 3074.97 88.76 o -5 0 3 9142.98 9010.16 245.80 o -3 0 3 10958.09 11112.46 376.06 o -1 0 3 5381.25 5426.03 225.31 o 1 0 3 1718.64 1576.88 48.41 o 3 0 3 6896.76 6480.45 223.68 o 5 0 3 174.83 194.50 4.08 o 7 0 3 423.38 425.63 11.05 o 9 0 3 153.37 144.03 5.09 o -11 1 3 26.26 21.98 7.22 o -10 1 3 164.91 196.51 21.93 o -9 1 3 45.63 44.39 2.92 o -8 1 3 18.92 21.92 1.12 o -7 1 3 4.39 34.55 6.75 o -6 1 3 1.37 19.59 0.91 o -5 1 3 0.16 6.90 0.95 o -4 1 3 65.47 66.10 1.02 o -3 1 3 1304.02 1322.47 23.35 o -2 1 3 25.46 18.61 0.71 o -1 1 3 1861.52 1774.90 35.07 o 0 1 3 3932.16 4311.90 83.01 o 1 1 3 514.13 458.95 9.25 o 2 1 3 3325.52 3150.62 63.28 o 3 1 3 2034.34 2076.48 54.97 o 4 1 3 3749.61 3513.85 60.96 o 5 1 3 294.89 292.44 22.62 o 6 1 3 1366.42 1351.76 42.36 o 7 1 3 22.61 270.26 42.38 o 8 1 3 460.27 527.31 11.48 o 9 1 3 3.51 4.28 0.84 o 10 1 3 530.54 576.96 18.61 o 11 1 3 5.68 7.03 2.61 o -11 2 3 115.58 116.60 7.78 o -10 2 3 0.33 -0.09 0.99 o -9 2 3 550.07 438.84 57.46 o -8 2 3 9.28 5.69 0.85 o -7 2 3 1763.56 1808.39 40.60 o -6 2 3 514.37 636.07 11.99 o -5 2 3 5052.34 5001.39 140.58 o -4 2 3 55.17 69.08 1.17 o -3 2 3 7489.83 7592.09 150.02 o -2 2 3 2.20 0.43 0.98 o -1 2 3 3220.21 2999.05 52.42 o 0 2 3 247.90 334.56 5.46 o 1 2 3 966.14 830.54 16.01 o 2 2 3 16.18 26.50 0.57 o 3 2 3 719.56 738.95 11.67 o 4 2 3 90.64 85.26 2.10 o 5 2 3 1.69 3.83 3.05 o 6 2 3 128.13 174.05 3.03 o 7 2 3 165.91 154.29 15.66 o 8 2 3 49.23 34.13 4.07 o 9 2 3 158.76 154.44 4.42 o 10 2 3 0.06 1.18 2.91 o 11 2 3 150.59 158.13 10.66 o -10 3 3 269.40 222.32 10.20 o -9 3 3 10.42 8.28 1.14 o -8 3 3 88.53 88.95 4.17 o -7 3 3 15.38 55.57 3.53 o -6 3 3 3.28 7.44 0.69 o -5 3 3 49.75 55.93 3.66 o -4 3 3 140.60 133.85 2.18 o -3 3 3 52.15 52.48 0.91 o -2 3 3 1121.72 1105.28 18.28 o -1 3 3 16.82 23.92 4.64 o 0 3 3 1395.74 1474.44 24.02 o 1 3 3 312.77 316.68 5.13 o 2 3 3 4126.88 4005.33 68.94 o 3 3 3 305.99 306.92 4.43 o 4 3 3 4208.93 4209.43 63.68 o 5 3 3 62.48 74.71 2.04 o 6 3 3 1848.45 1862.99 31.72 o 7 3 3 5.98 116.54 36.71 o 8 3 3 722.17 701.66 67.37 o 9 3 3 0.85 0.42 1.36 o 10 3 3 195.63 161.04 9.07 o -9 4 3 261.48 157.42 16.92 o -8 4 3 18.43 14.83 1.33 o -7 4 3 466.54 460.46 11.39 o -5 4 3 1282.73 1264.04 23.76 o -4 4 3 185.44 163.63 3.08 o -3 4 3 2975.85 2992.52 51.04 o -2 4 3 95.73 90.59 1.74 o -1 4 3 1867.40 1918.29 30.94 o 0 4 3 4.24 5.22 1.63 o 1 4 3 1201.75 1289.35 23.55 o 2 4 3 16.56 14.73 0.75 o 3 4 3 168.22 189.15 3.20 o 4 4 3 0.15 1.55 1.05 o 5 4 3 24.37 25.53 0.96 o 6 4 3 0.13 25.75 1.27 o 7 4 3 1.68 1.39 1.02 o 8 4 3 2.50 1.74 1.93 o 9 4 3 85.06 80.18 12.75 o -8 5 3 70.94 68.77 5.60 o -7 5 3 5.79 13.30 2.23 o -6 5 3 3.23 4.17 2.47 o -5 5 3 1.96 5.28 2.58 o -4 5 3 56.68 50.92 1.53 o -3 5 3 7.13 5.07 0.88 o -2 5 3 402.79 408.47 7.40 o -1 5 3 5.73 4.73 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