#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/13/2011381.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_2011381_Fobs loop_ _publ_author_name 'Paix\~ao, J. A.' 'Matos Beja, A.' 'Ramos Silva, M.' 'Martin-Gil, J.' _publ_section_title ; Two anilinium salts: anilinium hydrogenphosphite and anilinium hydrogenoxalate hemihydrate ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1132 _journal_page_last 1135 _journal_volume 56 _journal_year 2000 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yab' _symmetry_space_group_name_H-M 'P 1 21/a 1' _cell_angle_alpha 90.000 _cell_angle_beta 90.910 _cell_angle_gamma 90.000 _cell_length_a 6.2157 _cell_length_b 14.2189 _cell_length_c 9.3422 _exptl_crystal_F_000 368.00 _reflns_d_resolution_high 0.8113 _[local]_cod_data_source_file sk1377Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' anilfo' _shelx_refln_list_code 4 _shelx_f_calc_maximum 169.30 _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' '-x, -y, -z' 'x-1/2, -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 2 0 0 646.11 584.23 10.36 o 4 0 0 130.34 121.99 4.24 o 6 0 0 70.66 75.54 2.88 o 1 1 0 18.19 30.50 0.89 o 2 1 0 619.42 612.63 4.23 o 3 1 0 142.50 184.54 1.51 o 4 1 0 633.49 630.07 4.42 o 5 1 0 262.06 267.77 2.34 o 6 1 0 182.96 190.82 4.43 o 7 1 0 9.58 7.35 2.81 o 1 2 0 64.43 67.93 1.04 o 2 2 0 1783.78 1853.79 11.15 o 3 2 0 302.75 306.28 8.91 o 4 2 0 45.12 41.31 1.86 o 5 2 0 99.10 94.84 3.37 o 6 2 0 1.34 -1.81 3.49 o 7 2 0 4.70 4.49 4.57 o 1 3 0 324.69 300.03 3.37 o 2 3 0 0.07 0.36 2.62 o 3 3 0 182.13 171.82 4.84 o 4 3 0 419.92 391.97 4.17 o 5 3 0 79.73 75.20 1.85 o 6 3 0 202.97 202.71 5.24 o 7 3 0 7.70 8.79 2.02 o 0 4 0 28663.31 28708.77 37.70 o 1 4 0 2814.73 2958.84 42.45 o 2 4 0 1560.01 1497.84 19.00 o 3 4 0 539.20 567.65 13.51 o 4 4 0 259.46 248.55 7.64 o 5 4 0 53.13 56.27 2.40 o 6 4 0 25.59 25.43 1.86 o 7 4 0 10.78 5.69 4.86 o 1 5 0 35.99 45.93 1.77 o 2 5 0 923.53 972.41 15.06 o 3 5 0 6.60 5.95 1.19 o 4 5 0 255.39 265.50 2.17 o 5 5 0 284.87 279.43 5.13 o 6 5 0 142.62 148.90 3.58 o 7 5 0 0.01 -0.48 4.83 o 0 6 0 40.49 43.84 1.67 o 1 6 0 0.09 -1.09 4.42 o 2 6 0 2698.80 2765.79 10.56 o 3 6 0 89.11 92.61 1.51 o 4 6 0 119.20 114.11 2.97 o 5 6 0 2.94 0.57 2.14 o 6 6 0 0.32 -1.15 4.20 o 7 6 0 44.16 45.32 2.32 o 1 7 0 309.06 341.50 4.27 o 2 7 0 131.97 128.98 1.52 o 3 7 0 523.72 516.94 3.65 o 4 7 0 65.34 64.50 1.76 o 5 7 0 41.60 40.03 1.82 o 6 7 0 50.32 42.82 2.11 o 7 7 0 8.79 9.85 2.42 o 0 8 0 277.43 288.28 2.99 o 1 8 0 503.69 480.41 3.37 o 2 8 0 1822.49 1808.30 58.67 o 3 8 0 114.26 110.06 1.80 o 4 8 0 192.94 185.55 2.19 o 5 8 0 2.10 -1.29 4.07 o 6 8 0 1.81 -1.98 4.58 o 1 9 0 17.49 14.51 1.30 o 2 9 0 29.00 26.88 1.51 o 3 9 0 185.74 180.24 2.07 o 4 9 0 147.48 142.27 2.14 o 5 9 0 50.73 41.68 3.53 o 6 9 0 171.11 181.58 8.83 o 0 10 0 169.93 155.86 2.64 o 1 10 0 0.77 0.24 4.00 o 2 10 0 463.16 457.68 3.19 o 3 10 0 0.61 1.02 2.74 o 4 10 0 2.76 4.74 3.19 o 5 10 0 3.59 3.85 1.86 o 6 10 0 9.78 8.30 7.54 o 1 11 0 0.37 1.42 3.55 o 2 11 0 213.00 199.06 2.21 o 3 11 0 123.41 122.33 2.07 o 4 11 0 14.88 15.76 1.77 o 5 11 0 30.00 30.03 4.64 o 0 12 0 35.24 37.15 2.37 o 1 12 0 2.74 -2.99 3.89 o 2 12 0 641.71 618.32 14.08 o 3 12 0 0.02 -4.03 4.03 o 4 12 0 18.13 16.72 2.16 o 5 12 0 23.35 25.79 3.61 o 1 13 0 28.26 28.02 1.73 o 2 13 0 0.43 -1.62 4.02 o 3 13 0 31.75 29.86 4.13 o 4 13 0 122.27 127.45 2.48 o 5 13 0 0.80 2.14 4.97 o 0 14 0 175.90 173.34 3.29 o 1 14 0 0.13 -6.45 6.45 o 2 14 0 50.85 39.97 2.00 o 3 14 0 3.40 -2.05 4.41 o 4 14 0 35.90 40.20 2.23 o 1 15 0 37.49 40.02 2.54 o 2 15 0 36.04 35.76 3.40 o 3 15 0 13.27 17.59 2.08 o 0 16 0 69.78 72.80 3.22 o 1 16 0 0.27 -2.24 4.69 o 2 16 0 93.15 88.02 2.41 o 3 16 0 0.02 -0.42 4.84 o 1 17 0 19.97 24.04 4.16 o -6 0 1 0.21 0.73 4.07 o -4 0 1 287.12 327.19 2.27 o -2 0 1 821.04 886.59 5.17 o 2 0 1 1776.42 1621.03 9.81 o 4 0 1 1531.65 1489.29 14.59 o 6 0 1 646.44 626.68 14.67 o -7 1 1 1.62 -0.36 2.62 o -6 1 1 88.05 85.86 2.10 o -5 1 1 13.14 16.24 1.63 o -4 1 1 99.83 104.62 1.58 o -3 1 1 52.56 50.41 1.25 o -2 1 1 2322.84 2266.73 35.99 o -1 1 1 3064.33 3134.34 162.80 o 1 1 1 6649.56 6453.45 43.29 o 2 1 1 226.64 213.41 2.16 o 3 1 1 0.22 0.11 2.70 o 4 1 1 2.96 3.21 1.66 o 5 1 1 166.20 165.12 2.18 o 6 1 1 1.57 -1.35 4.47 o 7 1 1 3.03 -0.64 4.65 o -7 2 1 86.98 94.30 2.37 o -6 2 1 3.85 -4.14 4.14 o -5 2 1 583.71 587.37 4.11 o -4 2 1 0.01 2.58 1.74 o -3 2 1 341.07 384.86 4.14 o -2 2 1 443.04 488.60 8.48 o -1 2 1 8595.59 8659.78 187.09 o 0 2 1 455.21 471.06 11.19 o 1 2 1 172.42 220.41 2.37 o 2 2 1 1423.17 1511.22 6.66 o 3 2 1 0.55 -0.73 2.70 o 4 2 1 84.23 85.91 1.54 o 5 2 1 1478.03 1439.81 18.76 o 6 2 1 12.03 9.20 1.77 o 7 2 1 15.64 15.79 9.83 o -7 3 1 3.67 3.33 2.01 o -6 3 1 244.78 231.48 4.04 o -5 3 1 14.09 8.69 1.71 o -4 3 1 98.78 92.18 1.74 o -3 3 1 175.72 192.78 5.38 o -2 3 1 365.10 334.75 9.79 o -1 3 1 2771.67 2551.13 45.22 o 0 3 1 18.72 20.73 1.04 o 1 3 1 5371.40 5552.67 10.88 o 2 3 1 183.97 193.00 1.56 o 3 3 1 821.84 795.80 5.61 o 4 3 1 14.40 14.56 1.36 o 5 3 1 5.43 5.05 2.17 o 6 3 1 1.84 6.23 2.55 o 7 3 1 3.87 3.24 2.55 o -7 4 1 18.40 22.91 2.15 o -6 4 1 7.12 5.77 1.79 o -5 4 1 236.36 229.48 5.60 o -4 4 1 24.27 36.13 2.76 o -3 4 1 463.70 506.16 3.70 o -2 4 1 56.62 72.83 4.27 o -1 4 1 465.65 423.91 13.11 o 0 4 1 64.56 72.43 1.14 o 1 4 1 1452.48 1458.01 11.06 o 2 4 1 1153.96 1089.35 6.31 o 3 4 1 410.11 418.12 4.28 o 4 4 1 863.19 847.62 5.97 o 5 4 1 27.14 22.11 1.68 o 6 4 1 392.51 380.85 7.51 o 7 4 1 90.02 95.03 2.42 o -7 5 1 6.00 2.17 4.86 o -6 5 1 1.28 -4.46 4.46 o -5 5 1 5.85 8.30 1.67 o -4 5 1 395.76 414.13 4.52 o -3 5 1 160.99 157.56 4.33 o -2 5 1 2135.00 2131.77 42.25 o -1 5 1 303.15 329.41 4.43 o 0 5 1 582.92 529.46 5.57 o 1 5 1 901.77 845.78 11.14 o 2 5 1 38.98 35.53 1.19 o 3 5 1 1.95 7.07 1.24 o 4 5 1 59.29 52.72 2.22 o 5 5 1 184.07 173.57 2.18 o 6 5 1 0.06 -0.03 2.40 o 7 5 1 0.45 -4.28 4.82 o -7 6 1 75.08 83.62 2.48 o -6 6 1 3.08 5.91 4.25 o -5 6 1 239.63 234.88 7.82 o -4 6 1 6.31 3.65 1.55 o -3 6 1 576.90 573.60 10.07 o -2 6 1 699.92 745.76 20.50 o -1 6 1 523.35 491.32 6.89 o 0 6 1 317.58 347.07 2.45 o 1 6 1 6.85 19.03 1.12 o 2 6 1 1300.04 1300.79 12.14 o 3 6 1 12.72 15.75 1.30 o 4 6 1 312.78 325.15 7.67 o 5 6 1 150.33 149.76 5.06 o 6 6 1 3.83 5.35 1.87 o 7 6 1 86.84 85.96 2.56 o -7 7 1 26.04 22.72 2.33 o -6 7 1 60.93 54.67 2.15 o -5 7 1 17.81 14.32 1.77 o -4 7 1 91.00 91.73 4.32 o -3 7 1 361.20 377.27 2.71 o -2 7 1 93.76 94.31 1.45 o -1 7 1 1450.26 1400.23 14.75 o 0 7 1 248.64 276.09 1.95 o 1 7 1 762.18 742.59 5.28 o 2 7 1 33.50 40.61 1.29 o 3 7 1 632.22 647.02 4.68 o 4 7 1 180.81 170.71 2.23 o 5 7 1 19.94 19.14 1.72 o 6 7 1 3.78 -4.48 4.48 o -6 8 1 20.83 16.73 2.05 o -5 8 1 13.68 12.58 1.75 o -4 8 1 13.91 9.98 7.80 o -3 8 1 100.29 96.21 2.00 o -2 8 1 117.24 104.44 1.58 o -1 8 1 222.12 229.75 2.38 o 0 8 1 28.41 32.13 1.25 o 1 8 1 603.98 606.63 4.23 o 2 8 1 373.40 365.85 4.50 o 3 8 1 191.04 184.38 2.08 o 4 8 1 280.70 272.31 6.58 o 5 8 1 0.01 1.59 4.07 o 6 8 1 129.54 132.38 2.50 o -6 9 1 7.78 7.33 2.04 o -5 9 1 4.22 -3.60 4.38 o -4 9 1 424.29 422.17 5.95 o -3 9 1 49.77 44.37 1.74 o -2 9 1 372.08 378.96 2.69 o -1 9 1 1.08 -3.54 5.49 o 0 9 1 139.13 135.67 1.61 o 1 9 1 69.51 67.56 1.47 o 2 9 1 49.23 49.45 1.55 o 3 9 1 168.24 159.45 4.55 o 4 9 1 60.90 61.40 3.15 o 5 9 1 18.15 18.68 1.86 o 6 9 1 2.57 -3.69 6.36 o -6 10 1 3.16 7.56 6.49 o -5 10 1 95.61 94.73 3.41 o -4 10 1 11.19 12.33 2.72 o -3 10 1 805.44 793.15 22.26 o -2 10 1 70.29 66.34 1.73 o -1 10 1 0.02 -3.42 3.42 o 0 10 1 5.49 -1.39 3.27 o 1 10 1 1.14 1.92 2.17 o 2 10 1 17.36 20.12 1.56 o 3 10 1 86.19 90.43 1.90 o 4 10 1 215.62 222.64 2.96 o 5 10 1 0.01 -4.38 4.38 o 6 10 1 21.25 21.13 2.18 o -5 11 1 0.00 -4.67 4.67 o -4 11 1 5.56 7.48 2.30 o -3 11 1 233.14 228.89 4.13 o -2 11 1 15.78 16.38 1.66 o -1 11 1 952.64 957.96 6.72 o 0 11 1 9.86 4.12 3.60 o 1 11 1 133.75 129.24 1.91 o 2 11 1 7.73 1.58 2.13 o 3 11 1 74.29 76.20 1.90 o 4 11 1 38.37 35.73 2.59 o 5 11 1 8.21 14.17 2.37 o -5 12 1 56.28 64.31 2.45 o -4 12 1 0.01 -2.79 5.55 o -3 12 1 3.67 -1.74 5.68 o -2 12 1 62.48 66.29 6.02 o -1 12 1 37.05 31.07 1.95 o 0 12 1 55.88 51.83 1.77 o 1 12 1 18.06 20.06 3.77 o 2 12 1 64.18 62.47 1.87 o 3 12 1 9.40 8.30 1.71 o 4 12 1 94.61 92.87 2.26 o 5 12 1 12.95 17.67 2.55 o -5 13 1 0.01 -1.92 5.12 o -4 13 1 126.50 131.75 2.51 o -3 13 1 6.85 -1.24 4.45 o -2 13 1 36.08 39.65 1.84 o -1 13 1 4.22 1.16 2.80 o 0 13 1 144.68 147.93 2.13 o 1 13 1 13.34 12.98 3.53 o 2 13 1 72.72 76.90 2.94 o 3 13 1 131.96 127.04 4.85 o 4 13 1 5.06 2.00 4.56 o 5 13 1 0.62 1.08 3.41 o -4 14 1 0.75 -1.76 4.83 o -3 14 1 201.18 195.24 5.13 o -2 14 1 2.73 1.46 2.38 o -1 14 1 8.17 6.21 1.76 o 0 14 1 25.62 20.16 1.81 o 1 14 1 45.18 45.76 1.90 o 2 14 1 1.00 0.29 3.95 o 3 14 1 80.51 81.21 2.23 o 4 14 1 71.23 70.96 2.38 o -3 15 1 52.36 46.96 5.15 o -2 15 1 6.05 2.14 4.46 o -1 15 1 229.27 225.12 2.73 o 0 15 1 15.97 18.57 1.94 o 1 15 1 96.46 92.99 2.27 o 2 15 1 4.10 -3.65 4.40 o 3 15 1 21.23 23.75 2.08 o -3 16 1 5.27 1.78 2.17 o -2 16 1 0.74 -0.13 4.78 o -1 16 1 1.39 -2.60 2.60 o 0 16 1 61.28 62.94 2.48 o 1 16 1 13.73 18.40 2.01 o 2 16 1 11.48 9.66 3.72 o 3 16 1 0.04 1.78 4.95 o -1 17 1 0.41 0.70 4.67 o 0 17 1 63.03 62.94 2.38 o 1 17 1 1.63 0.53 2.69 o -6 0 2 132.68 137.80 2.26 o -4 0 2 129.90 152.19 4.08 o -2 0 2 14.83 7.19 4.04 o 0 0 2 26.53 31.36 1.02 o 2 0 2 3492.97 3816.59 10.45 o 4 0 2 1397.42 1296.01 22.39 o 6 0 2 55.54 59.62 1.93 o -7 1 2 28.78 31.95 2.16 o -6 1 2 105.27 100.74 2.75 o -5 1 2 116.34 125.39 2.04 o -4 1 2 4.90 3.72 2.22 o -3 1 2 429.07 469.82 6.88 o -2 1 2 232.17 275.06 13.95 o -1 1 2 811.44 795.00 27.73 o 0 1 2 3763.47 3818.95 93.49 o 1 1 2 203.90 147.37 1.23 o 2 1 2 726.73 700.77 6.27 o 3 1 2 633.34 623.99 4.52 o 4 1 2 57.30 63.72 1.49 o 5 1 2 708.99 710.46 6.70 o 6 1 2 51.33 48.27 1.89 o 7 1 2 22.42 17.89 2.07 o -7 2 2 27.59 25.92 3.09 o -6 2 2 13.35 13.90 6.74 o -5 2 2 418.75 429.46 14.56 o -4 2 2 17.43 13.17 2.00 o -3 2 2 174.23 174.53 6.02 o -2 2 2 5.14 2.12 2.76 o -1 2 2 5410.06 5050.67 111.66 o 0 2 2 836.59 863.02 9.28 o 1 2 2 2748.72 2715.65 48.59 o 2 2 2 500.59 525.25 3.70 o 3 2 2 438.86 419.70 6.17 o 4 2 2 55.72 51.97 2.88 o 5 2 2 93.46 92.09 1.91 o 6 2 2 3.50 1.60 2.74 o 7 2 2 6.73 6.82 5.48 o -7 3 2 41.45 43.95 2.24 o -6 3 2 91.39 89.57 2.12 o -5 3 2 6.81 13.24 1.71 o -4 3 2 89.47 89.14 3.27 o -3 3 2 237.25 280.11 10.16 o -2 3 2 25.92 34.50 0.97 o -1 3 2 374.62 437.54 16.88 o 0 3 2 4030.23 4046.29 84.98 o 1 3 2 1271.32 1183.57 5.81 o 2 3 2 142.54 170.93 2.21 o 3 3 2 2241.89 2337.53 10.15 o 4 3 2 45.14 53.78 1.55 o 5 3 2 519.59 497.78 12.52 o 6 3 2 11.20 7.71 2.41 o 7 3 2 57.25 54.29 3.34 o -7 4 2 7.83 11.08 2.11 o -6 4 2 91.33 93.98 2.35 o -5 4 2 0.20 -2.90 5.68 o -4 4 2 12.89 9.33 1.54 o -3 4 2 260.84 256.01 7.60 o -2 4 2 21.44 15.97 1.15 o -1 4 2 780.50 845.85 21.45 o 0 4 2 36.00 44.52 2.44 o 1 4 2 250.56 245.29 1.76 o 2 4 2 220.15 254.66 2.25 o 3 4 2 509.90 524.28 7.39 o 4 4 2 308.57 287.67 4.83 o 5 4 2 0.00 -2.16 2.16 o 6 4 2 34.05 35.59 2.43 o 7 4 2 13.85 15.23 2.14 o -7 5 2 24.87 24.49 2.22 o -6 5 2 22.61 23.74 6.62 o -5 5 2 151.50 153.83 2.19 o -4 5 2 87.92 85.55 4.80 o -3 5 2 400.04 423.80 10.85 o -2 5 2 318.08 296.75 7.50 o -1 5 2 998.99 1058.34 6.20 o 0 5 2 9.66 -2.51 2.66 o 1 5 2 302.84 293.80 3.49 o 2 5 2 1362.45 1396.70 19.32 o 3 5 2 4.82 7.44 2.02 o 4 5 2 9.10 5.72 1.98 o 5 5 2 76.17 75.76 2.20 o 6 5 2 19.05 15.56 1.93 o 7 5 2 20.41 21.39 2.46 o -7 6 2 1.32 -0.65 2.14 o -6 6 2 8.87 5.83 6.47 o -5 6 2 88.81 86.06 5.54 o -4 6 2 0.21 -0.44 3.73 o -3 6 2 1547.61 1555.69 26.48 o -2 6 2 34.03 35.85 1.28 o -1 6 2 921.91 913.02 33.22 o 0 6 2 874.45 932.18 9.96 o 1 6 2 578.02 528.67 6.72 o 2 6 2 376.44 383.71 4.73 o 3 6 2 341.17 332.67 2.30 o 4 6 2 136.99 127.08 2.36 o 5 6 2 103.64 103.49 2.02 o 6 6 2 20.14 25.41 1.96 o 7 6 2 15.04 19.08 2.20 o -6 7 2 13.04 9.27 5.23 o -5 7 2 41.62 43.97 1.88 o -4 7 2 250.16 253.58 4.74 o -3 7 2 86.11 91.58 1.75 o -2 7 2 239.10 232.43 2.65 o -1 7 2 229.77 234.94 1.72 o 0 7 2 37.41 35.99 1.22 o 1 7 2 944.47 972.21 6.76 o 2 7 2 45.88 54.62 1.39 o 3 7 2 1066.74 1093.19 11.52 o 4 7 2 42.60 41.36 1.72 o 5 7 2 168.56 174.64 2.36 o 6 7 2 0.13 3.11 2.49 o -6 8 2 38.84 41.21 2.19 o -5 8 2 21.04 24.23 1.82 o -4 8 2 26.56 27.70 1.78 o -3 8 2 108.47 105.98 3.44 o -2 8 2 0.84 0.93 3.24 o -1 8 2 0.56 -0.53 1.60 o 0 8 2 36.65 40.73 2.35 o 1 8 2 128.07 130.52 2.18 o 2 8 2 373.69 357.92 5.90 o 3 8 2 134.16 142.54 1.93 o 4 8 2 0.23 -1.56 3.79 o 5 8 2 0.68 -0.10 5.53 o 6 8 2 24.79 27.19 2.09 o -6 9 2 5.56 9.45 2.05 o -5 9 2 22.65 26.43 4.36 o -4 9 2 133.22 130.86 2.37 o -3 9 2 111.17 108.79 1.97 o -2 9 2 825.83 789.37 10.53 o -1 9 2 49.27 50.39 1.45 o 0 9 2 9.68 2.81 3.16 o 1 9 2 252.84 241.02 1.93 o 2 9 2 144.31 141.48 1.86 o 3 9 2 0.12 -2.04 2.04 o 4 9 2 13.29 12.05 2.43 o 5 9 2 9.34 2.63 4.30 o 6 9 2 7.20 7.37 2.02 o -6 10 2 6.23 4.07 5.10 o -5 10 2 2.52 3.93 1.99 o -4 10 2 48.56 45.46 1.88 o -3 10 2 790.89 802.69 7.78 o -2 10 2 137.89 133.46 4.17 o -1 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