#------------------------------------------------------------------------------ #$Date: 2010-12-22 21:36:50 +0200 (Wed, 22 Dec 2010) $ #$Revision: 5269 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2228058.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2228058_Fobs loop_ _publ_author_name 'Assani, Abderrazzak' 'Saadi, Mohamed' 'El Ammari, Lahcen' _publ_section_title ; A one-dimensional inorganic--organic hybrid compound: catena-poly[ethylenediammonium [indate(III)-di-\m-hydrogenphosphato(V)-\m-hydroxido] monohydrate] ; _journal_coeditor_code WM2383 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1065 _journal_page_last m1066 _journal_volume 66 _journal_year 2010 _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 99.000 _cell_angle_gamma 90.000 _cell_length_a 10.0702 _cell_length_b 7.4896 _cell_length_c 15.6007 _exptl_crystal_F_000 800.00 _reflns_d_resolution_high 0.7600 _[local]_cod_data_source_file wm2383Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' EL_ASSA288 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 346.92 _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 10343.92 10472.34 186.79 o 4 0 0 6164.44 5759.03 175.99 o 6 0 0 6048.30 5828.44 158.22 o 8 0 0 14429.72 14601.30 617.00 o 10 0 0 6129.88 5882.67 304.97 o 12 0 0 2178.80 2114.88 113.02 o 1 1 0 144.95 163.58 7.05 o 2 1 0 702.88 711.37 17.20 o 3 1 0 18.61 -8.56 8.56 o 4 1 0 1070.08 1198.24 29.72 o 5 1 0 375.19 383.17 16.97 o 6 1 0 381.80 407.77 20.00 o 7 1 0 106.39 135.47 15.29 o 8 1 0 1088.29 1115.57 53.42 o 9 1 0 391.61 367.50 29.02 o 10 1 0 342.72 342.07 36.98 o 11 1 0 389.51 444.79 62.26 o 12 1 0 342.29 331.94 40.69 o 13 1 0 41.82 -7.44 55.14 o 0 2 0 8346.98 8718.20 149.49 o 1 2 0 3576.08 3628.78 53.64 o 2 2 0 42769.52 43638.12 770.33 o 3 2 0 487.11 454.03 17.62 o 4 2 0 31601.77 31217.66 506.68 o 5 2 0 3620.71 3674.35 62.44 o 6 2 0 22059.93 22534.04 321.78 o 7 2 0 374.10 424.45 17.95 o 8 2 0 275.62 298.35 21.00 o 9 2 0 534.22 565.51 34.20 o 10 2 0 4352.31 4330.00 130.82 o 11 2 0 346.13 417.82 36.13 o 12 2 0 3857.17 3727.56 153.90 o 1 3 0 0.64 -7.63 7.63 o 2 3 0 5686.99 6958.75 131.10 o 3 3 0 605.54 631.58 23.39 o 4 3 0 997.70 1110.03 59.01 o 5 3 0 404.03 419.73 27.24 o 6 3 0 2105.08 2123.47 44.96 o 7 3 0 766.19 777.52 25.05 o 8 3 0 876.52 909.67 31.04 o 9 3 0 314.55 383.20 51.57 o 10 3 0 201.30 96.16 71.38 o 11 3 0 0.65 75.59 66.30 o 12 3 0 260.30 206.21 93.31 o 0 4 0 37942.06 38811.66 694.28 o 1 4 0 8917.21 8975.70 152.10 o 2 4 0 3500.40 3288.09 75.64 o 3 4 0 8695.76 8907.38 162.84 o 4 4 0 4103.64 4058.15 80.77 o 5 4 0 1433.44 1439.23 40.40 o 6 4 0 1382.50 1481.66 43.37 o 7 4 0 7525.48 7649.79 155.09 o 8 4 0 11148.00 10866.52 284.81 o 9 4 0 1954.12 2022.25 304.91 o 10 4 0 2238.29 2685.13 238.05 o 11 4 0 1988.65 1961.92 211.91 o 1 5 0 3343.28 3164.93 64.01 o 2 5 0 161.55 152.53 24.10 o 3 5 0 6.94 5.30 13.83 o 4 5 0 2.38 13.05 14.30 o 5 5 0 37.51 18.55 14.77 o 6 5 0 430.14 373.67 32.55 o 7 5 0 23.06 25.14 13.95 o 8 5 0 2.44 10.58 17.33 o 9 5 0 571.35 646.15 88.90 o 10 5 0 240.32 347.97 112.89 o 11 5 0 154.81 171.01 96.41 o 0 6 0 222.28 307.25 59.91 o 1 6 0 1946.81 1824.03 70.74 o 2 6 0 5252.47 5377.20 121.46 o 3 6 0 8838.77 8991.97 179.43 o 4 6 0 2766.56 2861.67 72.95 o 5 6 0 9967.46 10058.57 180.90 o 6 6 0 2531.11 2555.33 67.37 o 7 6 0 2834.77 2742.15 103.67 o 8 6 0 426.73 492.89 38.17 o 9 6 0 4388.63 4813.97 342.21 o 10 6 0 744.44 880.34 175.47 o 1 7 0 2108.77 2077.25 86.61 o 2 7 0 6.73 -20.41 20.47 o 3 7 0 4.27 -3.23 21.34 o 4 7 0 22.08 36.50 22.04 o 5 7 0 133.11 136.62 30.11 o 6 7 0 1.07 5.72 24.67 o 7 7 0 51.15 72.37 28.23 o 8 7 0 341.05 371.15 108.51 o 9 7 0 122.71 91.83 65.00 o 0 8 0 460.98 379.93 72.08 o 1 8 0 6874.37 6927.38 173.92 o 2 8 0 3.53 -14.17 24.20 o 3 8 0 4929.57 4984.63 221.97 o 4 8 0 41.17 38.84 26.98 o 5 8 0 943.61 1100.70 71.35 o 6 8 0 23.18 58.51 34.85 o 7 8 0 5842.25 6100.96 194.94 o 1 9 0 149.36 193.71 41.88 o 2 9 0 30.91 41.56 33.98 o 3 9 0 65.06 51.88 31.11 o 4 9 0 6.85 17.38 34.91 o 5 9 0 110.37 138.43 42.10 o -13 0 1 1891.13 1971.78 131.79 o -11 0 1 5919.28 5563.69 293.69 o -9 0 1 3099.97 3227.10 209.55 o -7 0 1 16708.22 17184.95 826.49 o -5 0 1 15206.40 14889.46 300.04 o -3 0 1 6692.80 6422.08 205.09 o 1 0 1 51122.17 51513.85 887.31 o 3 0 1 78342.36 81070.93 1586.69 o 5 0 1 5804.32 6070.24 164.68 o 7 0 1 6857.57 6703.25 399.31 o 9 0 1 2653.42 2649.07 170.52 o 11 0 1 9760.91 9492.55 318.02 o -13 1 1 260.63 212.30 44.73 o -12 1 1 194.89 202.47 34.85 o -11 1 1 90.15 57.46 25.34 o -10 1 1 153.06 128.90 28.20 o -9 1 1 475.83 537.02 38.52 o -8 1 1 375.41 448.62 31.55 o -7 1 1 4.27 13.02 11.71 o -6 1 1 0.76 -8.52 8.52 o -5 1 1 1109.26 1308.99 32.20 o -4 1 1 39.88 15.86 7.39 o -3 1 1 4479.09 4868.58 110.92 o -2 1 1 262.15 215.32 14.56 o -1 1 1 11734.16 13505.88 143.29 o 0 1 1 11.55 -4.65 4.65 o 1 1 1 3029.90 3292.18 46.29 o 2 1 1 215.51 242.94 12.81 o 3 1 1 234.46 190.00 10.96 o 4 1 1 420.47 459.59 19.57 o 5 1 1 612.82 673.17 22.11 o 6 1 1 571.44 576.86 29.77 o 7 1 1 1079.69 1096.01 33.59 o 8 1 1 241.31 232.66 20.79 o 9 1 1 122.57 105.47 33.52 o 10 1 1 108.26 103.32 27.92 o 11 1 1 900.47 997.27 84.95 o 12 1 1 225.03 237.48 34.31 o -12 2 1 358.90 350.79 30.11 o -11 2 1 4140.45 4179.65 204.26 o -10 2 1 743.08 797.26 39.62 o -9 2 1 6860.68 7020.87 273.06 o 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1 18.58 -0.63 8.61 o 1 3 1 3.22 5.10 8.10 o 2 3 1 188.35 208.25 16.14 o 3 3 1 490.08 553.28 30.71 o 4 3 1 291.08 283.35 19.01 o 5 3 1 82.86 112.53 19.07 o 6 3 1 762.90 747.82 33.73 o 7 3 1 1785.91 1761.23 50.87 o 8 3 1 7.64 10.58 12.87 o 9 3 1 729.66 744.21 32.62 o 10 3 1 231.21 259.16 26.65 o 11 3 1 605.44 592.05 48.04 o 12 3 1 11.13 -9.42 64.07 o -12 4 1 1179.45 1165.85 178.32 o -11 4 1 1336.38 1528.44 186.87 o -10 4 1 971.96 1054.69 155.40 o -9 4 1 2096.01 1923.94 164.57 o -8 4 1 7133.61 6698.04 262.08 o -7 4 1 9573.58 9557.99 215.02 o -6 4 1 4425.05 4381.71 83.33 o -5 4 1 5368.26 5200.10 96.09 o -4 4 1 6025.98 6164.02 111.18 o -3 4 1 4076.33 4176.44 82.06 o -2 4 1 904.24 824.64 33.03 o -1 4 1 8696.00 8484.83 136.11 o 0 4 1 16956.09 16693.85 247.63 o 1 4 1 9904.40 9562.76 162.02 o 2 4 1 11875.40 11669.90 193.21 o 3 4 1 19922.84 19946.97 313.55 o 4 4 1 3031.68 2941.74 64.79 o 5 4 1 722.18 713.03 31.27 o 6 4 1 625.25 665.04 42.74 o 7 4 1 5896.26 5927.17 127.95 o 8 4 1 3397.38 3444.65 83.21 o 9 4 1 1708.61 1795.85 100.09 o 10 4 1 2471.51 2086.59 212.03 o 11 4 1 4720.62 4988.08 349.71 o -11 5 1 161.17 108.31 87.36 o -10 5 1 18.38 70.76 76.21 o -9 5 1 70.29 69.66 53.07 o -8 5 1 708.25 921.78 99.08 o -7 5 1 50.03 47.24 13.54 o -6 5 1 273.28 303.77 20.99 o -5 5 1 524.75 488.48 26.65 o -4 5 1 140.70 149.85 21.79 o -3 5 1 500.70 530.51 28.72 o -2 5 1 112.57 81.82 16.31 o -1 5 1 4871.91 5021.31 93.53 o 0 5 1 245.64 255.46 22.83 o 1 5 1 190.79 251.12 21.51 o 2 5 1 65.32 47.92 19.68 o 3 5 1 25.51 31.34 14.94 o 4 5 1 978.76 1022.50 39.23 o 5 5 1 0.64 -1.63 13.72 o 6 5 1 45.69 24.52 14.70 o 7 5 1 364.57 377.03 25.47 o 8 5 1 183.19 230.44 37.36 o 9 5 1 94.63 133.60 57.55 o 10 5 1 0.28 -4.59 68.78 o 11 5 1 23.28 -54.28 66.55 o -10 6 1 3335.65 3726.31 309.31 o -9 6 1 1653.46 1809.63 173.30 o -8 6 1 2181.91 2062.23 86.55 o -7 6 1 458.65 449.40 29.94 o -6 6 1 5420.40 5361.56 108.93 o -5 6 1 2087.17 2059.85 62.06 o -4 6 1 8615.28 8780.69 161.98 o -3 6 1 6867.19 6871.52 134.38 o -2 6 1 19900.26 19961.25 351.50 o -1 6 1 977.96 975.99 68.63 o 0 6 1 278.95 259.45 28.71 o 1 6 1 1174.50 1142.29 49.80 o 2 6 1 3732.05 3812.13 95.90 o 3 6 1 242.27 273.48 29.88 o 4 6 1 5162.98 5469.85 129.94 o 5 6 1 2821.84 2788.71 79.13 o 6 6 1 9891.02 9732.49 193.47 o 7 6 1 1245.86 1214.57 53.31 o 8 6 1 4077.04 4001.54 143.06 o 9 6 1 1450.42 1546.05 74.94 o 10 6 1 996.74 1336.37 202.24 o -9 7 1 408.78 465.96 93.43 o -8 7 1 359.60 351.30 42.49 o -7 7 1 33.73 33.28 25.36 o -6 7 1 198.42 237.93 35.54 o -5 7 1 24.02 23.82 28.05 o -4 7 1 198.21 230.40 30.59 o -3 7 1 1.52 -13.56 20.76 o -2 7 1 110.51 137.71 29.21 o -1 7 1 1064.70 1005.30 57.00 o 0 7 1 112.95 120.20 27.71 o 1 7 1 13.15 6.77 21.91 o 2 7 1 161.72 155.47 29.59 o 3 7 1 20.57 29.05 23.02 o 4 7 1 312.29 362.28 45.08 o 5 7 1 50.78 41.46 23.45 o 6 7 1 77.26 140.77 27.96 o 7 7 1 16.98 6.15 23.92 o 8 7 1 20.78 23.14 35.00 o 9 7 1 45.81 76.62 28.40 o -7 8 1 172.46 270.77 55.62 o -6 8 1 3070.13 3065.79 125.30 o -5 8 1 27.57 36.25 30.35 o -4 8 1 6159.14 6229.79 159.10 o -3 8 1 2.96 -1.85 24.57 o -2 8 1 1407.05 1493.91 82.99 o -1 8 1 81.30 49.52 33.56 o 0 8 1 10125.58 9878.37 226.67 o 1 8 1 131.82 89.66 31.12 o 2 8 1 7277.23 7054.07 176.78 o 3 8 1 628.24 649.66 53.18 o 4 8 1 3137.63 3149.38 105.63 o 5 8 1 2.20 8.39 25.17 o 6 8 1 1579.37 1694.52 94.10 o 7 8 1 147.18 148.27 77.54 o -5 9 1 0.08 -24.38 32.01 o -4 9 1 44.42 67.75 36.26 o -3 9 1 9.87 -0.86 31.42 o -2 9 1 191.98 185.58 42.46 o -1 9 1 44.76 44.41 32.72 o 0 9 1 4.03 -8.88 36.28 o 1 9 1 4.54 -26.37 26.37 o 2 9 1 224.22 197.94 39.68 o 3 9 1 10.25 1.14 29.40 o 4 9 1 125.08 115.79 38.94 o 5 9 1 11.19 31.50 34.26 o -12 0 2 7793.84 7382.24 370.03 o -10 0 2 1269.44 1188.65 106.08 o -8 0 2 7055.69 7322.69 456.84 o -6 0 2 25307.29 27563.74 636.81 o -4 0 2 6056.29 5168.24 189.30 o -2 0 2 251.22 209.38 12.20 o 0 0 2 27660.49 30038.23 442.60 o 2 0 2 46212.39 48364.04 835.74 o 4 0 2 50490.73 54100.03 1062.91 o 6 0 2 7645.33 7661.02 198.72 o 8 0 2 2158.86 2146.03 69.29 o 10 0 2 12388.23 12032.63 385.62 o 12 0 2 961.54 887.36 79.78 o -13 1 2 125.80 92.89 80.24 o -12 1 2 365.70 230.93 42.34 o -11 1 2 106.83 159.21 36.02 o -10 1 2 594.78 540.47 48.36 o -9 1 2 81.13 94.66 36.30 o -8 1 2 2117.13 2126.43 75.88 o -7 1 2 261.35 267.67 17.58 o -6 1 2 315.03 364.07 17.59 o -5 1 2 264.58 252.65 12.94 o -4 1 2 4155.99 4452.54 126.57 o -3 1 2 185.37 164.70 7.89 o -2 1 2 29.67 5.50 9.48 o -1 1 2 114.63 125.27 6.32 o 0 1 2 70.98 51.31 7.29 o 1 1 2 114.47 110.21 10.87 o 2 1 2 6584.08 6960.79 106.16 o 3 1 2 63.90 34.97 8.63 o 4 1 2 2603.05 3162.94 56.87 o 5 1 2 277.81 315.14 17.82 o 6 1 2 575.24 716.51 26.18 o 7 1 2 0.33 6.07 12.92 o 8 1 2 294.55 299.06 25.63 o 9 1 2 113.58 98.69 22.78 o 10 1 2 378.45 388.77 41.87 o 11 1 2 320.42 315.39 39.33 o 12 1 2 78.63 79.14 28.44 o -12 2 2 1346.90 1277.75 151.80 o -11 2 2 517.65 496.18 102.98 o -10 2 2 10290.43 10590.22 265.39 o -9 2 2 1175.99 1178.90 46.44 o -8 2 2 6279.59 7039.03 298.28 o -7 2 2 2542.15 2404.69 69.74 o -6 2 2 8676.67 9101.17 210.44 o -5 2 2 835.36 902.43 43.62 o -4 2 2 5336.67 5073.29 144.88 o -3 2 2 2408.75 2399.29 44.79 o -2 2 2 50656.84 50089.40 688.83 o -1 2 2 6129.91 5975.81 83.06 o 0 2 2 41376.93 42137.42 496.77 o 1 2 2 5244.66 5234.60 97.74 o 2 2 2 4937.57 4437.49 84.31 o 3 2 2 2565.09 2668.49 62.84 o 4 2 2 21296.81 20972.94 348.15 o 5 2 2 6008.64 5996.87 104.25 o 6 2 2 19154.93 19435.26 301.98 o 7 2 2 1242.14 1183.00 42.66 o 8 2 2 9962.09 10123.32 203.14 o 9 2 2 740.99 810.06 42.25 o 10 2 2 1084.95 1121.57 62.18 o 11 2 2 231.88 230.64 37.07 o 12 2 2 3264.69 3171.11 124.91 o -12 3 2 45.57 -17.72 65.68 o -11 3 2 401.21 599.16 120.33 o -10 3 2 99.21 210.17 76.96 o -9 3 2 0.97 40.43 36.27 o -8 3 2 1298.76 1552.38 137.43 o -7 3 2 13.74 -5.46 31.31 o -6 3 2 1159.59 1191.65 87.60 o -5 3 2 171.24 197.49 12.42 o -4 3 2 149.61 180.00 14.57 o -3 3 2 4309.10 4413.68 69.12 o -2 3 2 7748.50 9089.11 142.28 o -1 3 2 651.89 710.33 28.14 o 0 3 2 12.03 6.94 9.40 o 1 3 2 213.19 223.15 17.03 o 2 3 2 160.04 180.09 14.99 o 3 3 2 169.74 191.58 24.99 o 4 3 2 468.29 467.64 24.28 o 5 3 2 237.87 264.17 20.05 o 6 3 2 853.65 859.64 32.59 o 7 3 2 1471.73 1434.36 48.36 o 8 3 2 526.57 570.71 40.31 o 9 3 2 313.43 321.61 26.15 o 10 3 2 48.76 32.59 19.05 o 11 3 2 11.20 24.80 29.11 o 12 3 2 133.75 158.18 37.78 o -12 4 2 2376.51 2505.07 241.65 o -11 4 2 978.39 1106.00 166.30 o -10 4 2 809.23 676.49 128.75 o -9 4 2 1098.16 1141.04 105.83 o -8 4 2 3835.49 4195.60 190.17 o -7 4 2 2755.38 2786.25 104.29 o -6 4 2 5215.28 5282.19 127.57 o -5 4 2 7735.87 7715.74 132.76 o -4 4 2 19067.85 19568.62 306.53 o -3 4 2 5407.56 5382.40 93.67 o -2 4 2 3148.02 3003.24 64.97 o -1 4 2 6768.37 6456.35 124.60 o 0 4 2 6457.80 6127.98 105.37 o 1 4 2 4870.70 4639.49 94.88 o 2 4 2 22168.35 22909.08 334.16 o 3 4 2 7405.13 7681.64 143.24 o 4 4 2 5031.74 4866.33 95.71 o 5 4 2 1223.97 1240.59 73.19 o 6 4 2 1845.34 1966.35 56.29 o 7 4 2 3061.18 3143.05 81.41 o 8 4 2 2503.21 2479.86 69.82 o 9 4 2 1357.50 1434.42 49.98 o 10 4 2 5122.70 5264.97 152.82 o 11 4 2 2598.10 2637.42 248.71 o -11 5 2 222.23 111.65 92.82 o -10 5 2 360.42 660.13 142.63 o -9 5 2 278.56 207.63 62.02 o -8 5 2 38.53 -24.81 37.33 o -7 5 2 200.50 170.76 23.05 o -6 5 2 14.68 9.80 12.58 o -5 5 2 5.49 17.39 13.79 o -4 5 2 735.35 781.35 27.47 o -3 5 2 829.36 816.10 34.98 o -2 5 2 0.20 13.53 13.10 o -1 5 2 516.91 550.66 28.62 o 0 5 2 24.08 21.14 14.77 o 1 5 2 173.45 166.96 20.79 o 2 5 2 1011.03 1003.27 41.80 o 3 5 2 113.61 124.87 20.58 o 4 5 2 76.04 56.63 17.35 o 5 5 2 423.28 433.13 28.21 o 6 5 2 72.02 63.82 17.37 o 7 5 2 0.48 -12.94 17.48 o 8 5 2 5.63 6.08 19.39 o 9 5 2 46.19 89.04 22.29 o 10 5 2 80.17 125.53 87.36 o -10 6 2 1357.40 1428.56 207.20 o -9 6 2 5332.82 5947.96 277.52 o -8 6 2 1018.50 878.14 106.46 o -7 6 2 3670.18 3735.24 128.22 o -6 6 2 1247.49 1226.31 47.82 o -5 6 2 3946.31 4015.85 89.23 o -4 6 2 989.19 971.34 41.33 o -3 6 2 18434.96 18308.03 326.07 o -2 6 2 4036.12 4010.79 91.57 o -1 6 2 4538.22 4380.20 105.74 o 0 6 2 1495.82 1409.40 55.15 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