#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/00/44/2004490.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_2004490_Fobs loop_ _publ_author_name 'Soumhi, E. H.' 'Jouini, T.' _publ_section_title ; Bis(o-ph\'enyl\`enediammonium) cyclo-T\'etraphosphate Dihydrate ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 432 _journal_page_last 433 _journal_volume 52 _journal_year 1996 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _exptl_crystal_F_000 1184.00 _[local]_cod_data_source_file du1114sup2.hkl _[local]_cod_data_source_block hass4 #BEGIN Tags that were not found in dictionaries: _shelx_title ' **** (NH3C6H4NH3)2.P4O12,2H2O ****' _shelx_refln_list_code 4 _shelx_f_calc_maximum 396.03 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries 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 44900.69 48402.12 509.59 o 4 0 0 20.02 52.25 7.97 o 6 0 0 7747.44 7733.10 98.33 o 8 0 0 4009.47 4011.67 86.00 o 10 0 0 2420.03 2235.75 64.20 o 12 0 0 3449.34 3531.22 99.67 o 14 0 0 4163.57 4996.50 129.85 o 16 0 0 16619.48 16649.18 247.34 o 18 0 0 4.27 37.33 25.84 o 20 0 0 3754.95 3550.23 104.70 o 22 0 0 28.58 9.70 56.42 o 24 0 0 386.37 368.99 39.89 o 1 1 0 6246.67 7229.93 105.32 o 3 1 0 7285.84 7434.54 123.96 o 5 1 0 364.58 520.21 21.86 o 7 1 0 6006.97 6498.04 72.84 o 9 1 0 5874.99 6473.18 157.43 o 11 1 0 4789.28 5601.36 101.62 o 13 1 0 100.93 120.06 14.17 o 15 1 0 28.22 35.65 13.70 o 17 1 0 9004.95 9182.47 233.53 o 19 1 0 1104.68 1154.40 31.62 o 21 1 0 678.81 705.63 38.12 o 23 1 0 376.26 374.62 27.23 o 0 2 0 313.42 543.93 22.35 o 2 2 0 26934.95 29438.49 841.75 o 4 2 0 643.04 580.59 15.60 o 6 2 0 403.08 414.86 14.95 o 8 2 0 426.69 481.05 26.27 o 10 2 0 3597.34 3966.00 130.87 o 12 2 0 471.19 489.09 18.07 o 14 2 0 4661.10 4820.30 94.10 o 16 2 0 3.32 37.53 21.79 o 18 2 0 174.50 169.57 21.31 o 20 2 0 268.14 277.36 23.39 o 22 2 0 323.94 292.38 45.87 o 24 2 0 7.20 20.54 17.26 o 1 3 0 7697.68 9843.70 526.79 o 3 3 0 5697.88 6253.40 98.61 o 5 3 0 179.49 135.93 30.47 o 7 3 0 7692.36 8407.69 98.39 o 9 3 0 1686.85 1932.03 58.08 o 11 3 0 1002.35 1039.64 64.35 o 13 3 0 663.59 635.84 22.04 o 15 3 0 6571.23 6778.36 128.22 o 17 3 0 7664.56 7552.69 134.89 o 19 3 0 20.57 36.87 29.07 o 21 3 0 2998.97 2917.30 59.42 o 23 3 0 993.94 1062.30 39.04 o 0 4 0 22363.54 24946.63 239.69 o 2 4 0 677.69 809.93 47.83 o 4 4 0 263.61 285.38 13.47 o 6 4 0 416.89 512.14 18.50 o 8 4 0 3163.62 3287.11 93.87 o 10 4 0 4902.75 4782.74 311.51 o 12 4 0 179.18 206.85 48.98 o 14 4 0 14460.22 14520.43 461.92 o 16 4 0 9166.61 8863.04 323.28 o 18 4 0 247.91 277.66 23.93 o 20 4 0 4.09 33.25 25.32 o 1 5 0 910.04 947.55 52.84 o 3 5 0 5892.44 6142.45 106.23 o 5 5 0 1687.95 1860.87 39.12 o 7 5 0 486.32 520.30 21.78 o 9 5 0 256.68 273.82 21.93 o 11 5 0 339.19 345.16 23.04 o 13 5 0 2448.13 2372.47 89.65 o 15 5 0 35.44 44.06 27.07 o 17 5 0 294.74 284.37 23.54 o 19 5 0 92.62 96.88 23.81 o 0 6 0 6833.71 7100.42 174.99 o 2 6 0 9058.85 9149.17 423.89 o 4 6 0 3496.16 3408.46 160.83 o 6 6 0 204.99 233.19 17.80 o 8 6 0 2594.22 2556.08 217.32 o 10 6 0 1603.95 1686.33 78.70 o 12 6 0 18.54 30.15 22.59 o 14 6 0 2396.17 2534.94 166.22 o 16 6 0 447.92 534.70 31.96 o 1 7 0 975.07 1055.47 33.03 o 3 7 0 228.14 264.78 25.22 o 5 7 0 27.56 42.13 18.32 o 7 7 0 94.82 116.56 43.87 o 9 7 0 358.70 330.07 67.50 o 11 7 0 90.34 103.25 47.50 o 13 7 0 3.29 37.74 27.35 o 0 8 0 220.91 273.35 36.97 o 2 8 0 90.57 55.57 31.52 o 4 8 0 756.22 678.82 33.07 o 6 8 0 54.26 11.25 42.00 o -25 1 1 72.24 102.22 28.14 o -23 1 1 862.27 862.84 33.17 o -21 1 1 1039.34 1026.91 31.63 o -19 1 1 1620.20 1563.13 35.73 o -17 1 1 11244.74 10245.01 148.62 o -15 1 1 3271.49 3036.87 123.34 o -13 1 1 1132.79 1064.24 40.32 o -11 1 1 2882.94 3043.81 162.98 o -9 1 1 22240.59 21709.72 141.47 o -7 1 1 62157.44 58723.56 270.97 o -5 1 1 16470.73 16496.03 266.71 o -3 1 1 42975.65 36860.06 377.38 o -1 1 1 21532.42 16077.29 81.26 o 1 1 1 3548.31 3182.66 193.67 o 3 1 1 930.55 823.95 68.99 o 5 1 1 2148.37 2102.72 71.56 o 7 1 1 4455.49 4219.26 62.36 o 9 1 1 5928.57 5745.64 79.11 o 11 1 1 8.32 25.51 14.16 o 13 1 1 970.46 932.62 59.59 o 15 1 1 44.00 21.34 16.84 o 17 1 1 1131.55 1090.82 29.84 o 19 1 1 21.99 31.78 26.23 o 21 1 1 11.64 93.95 37.09 o 23 1 1 414.96 415.44 42.73 o -24 2 1 1529.43 1470.16 58.12 o -22 2 1 2990.33 2891.56 65.23 o -20 2 1 892.12 802.83 28.80 o -18 2 1 585.69 686.40 25.85 o -16 2 1 7054.62 6708.91 120.27 o -14 2 1 218.12 193.56 17.21 o -12 2 1 22.94 26.18 13.71 o -10 2 1 371.51 350.10 15.85 o -8 2 1 316.28 422.14 15.63 o -6 2 1 262.66 487.88 17.64 o -4 2 1 6351.43 6882.90 85.11 o -2 2 1 13.57 38.44 11.30 o 0 2 1 156836.55 147585.58 3677.89 o 2 2 1 1254.60 854.35 57.16 o 4 2 1 32.84 22.80 14.29 o 6 2 1 1082.85 1163.52 35.45 o 8 2 1 122.08 67.20 12.72 o 10 2 1 3659.32 3585.46 162.57 o 12 2 1 524.07 487.69 71.24 o 14 2 1 12779.53 12419.07 151.05 o 16 2 1 17181.69 16817.29 193.98 o 18 2 1 1.13 39.32 19.92 o 20 2 1 42.33 50.40 18.11 o 22 2 1 190.20 164.45 25.58 o -23 3 1 247.65 238.23 26.43 o -21 3 1 714.08 658.37 28.98 o -19 3 1 326.42 305.55 24.15 o -17 3 1 3750.86 3387.95 75.61 o -15 3 1 409.87 330.30 22.56 o -13 3 1 1168.38 1119.78 25.46 o -11 3 1 598.58 546.40 63.12 o -9 3 1 816.86 1000.70 35.37 o -7 3 1 721.36 910.69 37.35 o -5 3 1 1382.58 1517.99 26.31 o -3 3 1 11372.77 11187.74 164.73 o -1 3 1 2153.02 2043.87 43.40 o 1 3 1 1743.89 1779.38 83.60 o 3 3 1 22.39 24.53 12.56 o 5 3 1 651.08 607.89 47.08 o 7 3 1 33.63 27.70 16.43 o 9 3 1 761.76 804.81 52.09 o 11 3 1 1314.04 1332.45 27.77 o 13 3 1 3681.08 3505.89 207.99 o 15 3 1 310.54 296.98 21.88 o 17 3 1 2349.99 2254.22 45.35 o 19 3 1 12.05 79.59 40.82 o 21 3 1 48.16 50.39 29.80 o -22 4 1 553.71 519.68 34.09 o -20 4 1 1965.59 1820.84 43.38 o -18 4 1 2103.40 2032.09 91.79 o -16 4 1 770.69 771.17 28.98 o -14 4 1 154.17 145.61 19.74 o -12 4 1 2517.59 2484.81 89.75 o -10 4 1 16.10 20.21 15.26 o -8 4 1 2088.02 2164.39 45.92 o -6 4 1 1552.15 1398.93 31.41 o -4 4 1 4751.88 4906.26 220.93 o -2 4 1 8593.15 8081.66 136.42 o 0 4 1 79.51 93.70 13.56 o 2 4 1 7941.83 7973.18 286.55 o 4 4 1 1540.91 1470.24 59.62 o 6 4 1 981.20 984.42 80.13 o 8 4 1 1232.26 1142.45 67.46 o 10 4 1 1640.83 1563.95 32.33 o 12 4 1 114.30 118.81 19.67 o 14 4 1 4381.83 4491.16 213.84 o 16 4 1 387.12 401.32 24.86 o 18 4 1 425.11 396.97 51.06 o 20 4 1 308.59 333.08 26.80 o -19 5 1 396.87 420.18 28.88 o -17 5 1 5678.92 5701.71 171.77 o -15 5 1 2735.76 2518.70 74.09 o -13 5 1 292.25 282.09 22.75 o -11 5 1 1.21 104.13 56.84 o -9 5 1 4548.24 4530.88 83.63 o -7 5 1 12769.91 12511.12 310.98 o -5 5 1 6323.58 6036.66 105.31 o -3 5 1 809.51 946.82 24.33 o -1 5 1 2020.29 1762.47 50.38 o 1 5 1 24.98 37.06 14.33 o 3 5 1 234.60 293.57 32.02 o 5 5 1 678.51 607.74 61.94 o 7 5 1 7981.80 7909.63 578.54 o 9 5 1 4717.34 4618.05 339.00 o 11 5 1 282.38 303.28 31.18 o 13 5 1 952.88 904.29 29.68 o 15 5 1 1380.68 1347.72 64.49 o 17 5 1 641.33 677.02 31.55 o 19 5 1 155.20 145.73 24.64 o -18 6 1 85.87 128.51 25.42 o -16 6 1 121.99 109.67 23.56 o -14 6 1 1636.10 1520.35 42.01 o -12 6 1 58.36 95.49 58.81 o -10 6 1 210.63 232.71 22.14 o -8 6 1 646.35 580.91 28.88 o -6 6 1 41.30 11.13 35.71 o -4 6 1 1611.90 1438.07 80.09 o -2 6 1 193.92 115.71 20.90 o 0 6 1 3871.14 3864.90 82.45 o 2 6 1 2236.70 2047.82 184.15 o 4 6 1 335.19 355.01 19.07 o 6 6 1 1286.23 1201.91 129.53 o 8 6 1 866.89 866.22 62.25 o 10 6 1 216.74 268.44 31.85 o 12 6 1 480.10 461.48 38.43 o 14 6 1 902.66 800.90 33.54 o 16 6 1 248.02 251.34 26.77 o -13 7 1 35.00 17.84 40.21 o -11 7 1 27.66 0.00 91.75 o -9 7 1 106.56 98.33 17.05 o -7 7 1 688.26 727.05 29.65 o -5 7 1 4.65 30.65 23.17 o -3 7 1 171.58 153.59 78.83 o -1 7 1 1414.78 1399.11 46.30 o 1 7 1 99.54 92.65 20.01 o 3 7 1 1859.47 1785.21 109.63 o 5 7 1 156.83 124.71 17.50 o 7 7 1 1835.38 1766.85 124.63 o 9 7 1 1855.83 1888.12 41.71 o 11 7 1 736.79 700.75 32.78 o -6 8 1 846.80 820.30 36.59 o -4 8 1 32.11 93.17 26.67 o -2 8 1 2742.56 2806.22 58.27 o 0 8 1 546.45 615.83 25.80 o 2 8 1 1097.70 1012.06 107.57 o 4 8 1 18.07 24.33 20.50 o 6 8 1 83.15 94.13 17.69 o -26 0 2 1719.26 1758.32 63.63 o -24 0 2 4198.13 4190.68 129.26 o -22 0 2 3800.62 4087.91 127.67 o -20 0 2 4063.02 3976.34 120.88 o -18 0 2 2083.79 2254.67 72.06 o -16 0 2 343.03 331.63 26.18 o -14 0 2 2177.19 2172.00 63.28 o -12 0 2 4728.28 5230.65 109.75 o -10 0 2 315.87 334.54 20.45 o -8 0 2 18444.69 19895.75 168.99 o -6 0 2 70698.49 82286.88 1099.76 o -4 0 2 66.20 39.35 8.32 o -2 0 2 529.14 542.07 14.88 o 0 0 2 43019.19 46574.65 637.77 o 2 0 2 20757.15 21270.63 139.79 o 4 0 2 172.73 143.54 19.14 o 6 0 2 27326.59 28806.91 216.90 o 8 0 2 1212.28 1607.63 51.24 o 10 0 2 2075.79 2338.88 69.53 o 12 0 2 311.87 314.40 22.66 o 14 0 2 37.13 13.79 16.61 o 16 0 2 159.96 182.20 28.03 o 18 0 2 1064.65 1080.24 42.00 o 20 0 2 37.49 55.77 24.46 o 22 0 2 2396.33 2757.85 88.08 o -25 1 2 415.52 448.09 82.29 o -23 1 2 1394.40 1373.47 37.67 o -21 1 2 60.17 81.33 19.83 o -19 1 2 5396.44 5393.64 109.86 o -17 1 2 1984.02 1858.40 40.12 o -15 1 2 566.63 575.22 20.31 o -13 1 2 413.76 441.93 17.18 o -11 1 2 376.82 311.58 14.43 o -9 1 2 2114.11 3041.63 56.07 o -7 1 2 9272.65 8665.72 78.86 o -5 1 2 13777.13 15771.38 75.28 o -3 1 2 14000.49 14700.41 77.71 o -1 1 2 411.04 443.06 15.13 o 1 1 2 548.69 584.86 18.35 o 3 1 2 7.61 2.35 31.20 o 5 1 2 7476.12 7835.95 144.93 o 7 1 2 20.87 15.58 14.55 o 9 1 2 1764.87 1813.80 38.26 o 11 1 2 399.99 533.74 18.27 o 13 1 2 1436.00 1400.39 29.89 o 15 1 2 361.17 362.17 22.46 o 17 1 2 2.25 10.29 24.20 o 19 1 2 1976.14 2064.89 47.15 o 21 1 2 0.86 20.95 13.13 o 23 1 2 1566.12 1541.35 56.38 o -24 2 2 220.65 232.08 25.77 o -22 2 2 23.05 59.54 35.14 o -20 2 2 3705.73 3904.79 86.41 o -18 2 2 0.02 76.68 40.35 o -16 2 2 412.90 431.84 39.58 o -14 2 2 265.40 249.20 28.24 o -12 2 2 78.12 81.63 46.66 o -10 2 2 11029.84 11930.12 122.13 o -8 2 2 32986.79 37472.86 819.40 o -6 2 2 2510.80 2732.34 58.93 o -4 2 2 404.12 416.45 14.98 o -2 2 2 7745.45 8466.82 97.26 o 0 2 2 238.45 394.64 33.29 o 2 2 2 175.72 224.77 20.28 o 4 2 2 2480.15 2681.03 157.09 o 6 2 2 548.79 663.54 17.46 o 8 2 2 7765.28 7837.82 176.87 o 10 2 2 2276.15 2342.93 49.20 o 12 2 2 380.37 407.25 18.76 o 14 2 2 25.22 59.26 22.90 o 16 2 2 897.37 917.03 28.17 o 18 2 2 105.07 153.76 18.91 o 20 2 2 648.08 714.80 29.42 o 22 2 2 180.07 198.11 33.61 o -23 3 2 2282.31 2342.84 51.94 o -21 3 2 2097.62 2084.66 94.79 o -19 3 2 293.59 288.56 22.48 o -17 3 2 2702.15 2639.09 104.72 o -15 3 2 510.21 528.46 22.95 o -13 3 2 547.34 574.37 22.97 o -11 3 2 4982.61 5510.76 216.37 o -9 3 2 24829.69 26470.74 183.77 o -7 3 2 7695.55 7860.60 83.66 o -5 3 2 68.75 190.77 23.35 o -3 3 2 3792.74 4160.13 82.42 o -1 3 2 1187.51 1235.74 19.95 o 1 3 2 1065.34 1341.28 123.12 o 3 3 2 81.51 160.41 33.95 o 5 3 2 1369.04 1643.00 81.18 o 7 3 2 9601.76 9470.47 314.75 o 9 3 2 27517.98 28379.13 942.46 o 11 3 2 2339.29 2362.22 49.18 o 13 3 2 3695.15 3777.74 79.83 o 15 3 2 1237.02 1277.64 32.29 o 17 3 2 18.89 67.04 14.28 o 19 3 2 5.45 49.30 18.28 o 21 3 2 764.81 804.78 34.41 o -22 4 2 1359.84 1358.70 41.64 o -20 4 2 300.26 326.94 35.88 o -18 4 2 1250.93 1284.00 62.95 o -16 4 2 893.31 955.63 29.67 o -14 4 2 47.89 85.10 18.21 o -12 4 2 198.08 198.64 38.78 o -10 4 2 2615.38 2593.53 53.15 o -8 4 2 4653.60 4512.34 135.83 o -6 4 2 1292.90 1598.38 33.64 o -4 4 2 1415.63 1525.13 37.40 o -2 4 2 242.62 250.73 16.10 o 0 4 2 569.39 596.01 20.87 o 2 4 2 1317.77 1312.23 34.72 o 4 4 2 872.90 1017.31 42.02 o 6 4 2 3600.81 3900.31 227.78 o 8 4 2 7768.29 7802.18 423.14 o 10 4 2 2459.96 2432.69 51.47 o 12 4 2 10.35 8.91 29.03 o 14 4 2 1614.31 1539.69 103.37 o 16 4 2 643.80 612.12 27.94 o 18 4 2 407.84 403.50 26.62 o 20 4 2 802.92 872.38 35.82 o -21 5 2 808.38 694.05 69.05 o -19 5 2 581.72 545.90 30.24 o -17 5 2 282.13 291.36 35.80 o -15 5 2 99.41 113.44 19.84 o -13 5 2 181.02 192.13 24.14 o -11 5 2 397.37 410.41 24.99 o -9 5 2 3.11 6.42 17.08 o -7 5 2 55.81 68.44 16.42 o -5 5 2 46.88 78.56 21.95 o -3 5 2 558.48 641.37 28.31 o -1 5 2 2454.14 2666.57 55.40 o 1 5 2 271.54 378.82 40.58 o 3 5 2 0.04 42.67 13.77 o 5 5 2 585.34 597.50 22.08 o 7 5 2 554.79 612.57 25.03 o 9 5 2 669.40 616.64 38.66 o 11 5 2 9.31 20.23 21.57 o 13 5 2 0.03 24.87 19.93 o 15 5 2 1023.14 1137.49 88.63 o 17 5 2 16.63 46.05 28.49 o -18 6 2 1369.43 1433.76 51.40 o -16 6 2 44.93 34.01 25.07 o -14 6 2 19.96 34.60 22.08 o -12 6 2 35.59 16.44 17.85 o -10 6 2 80.14 122.83 33.94 o -8 6 2 5423.00 5843.00 186.64 o -6 6 2 8208.66 8601.26 144.39 o -4 6 2 1202.32 1170.11 29.89 o -2 6 2 3831.62 4007.43 83.96 o 0 6 2 1389.16 1426.13 46.75 o 2 6 2 1309.58 1372.65 51.56 o 4 6 2 602.75 627.77 50.88 o 6 6 2 7006.72 6844.74 548.02 o 8 6 2 8387.02 8398.28 292.56 o 10 6 2 643.17 827.77 73.29 o 12 6 2 40.95 34.16 26.11 o 14 6 2 787.54 903.84 34.75 o -13 7 2 163.68 172.79 24.52 o -11 7 2 798.25 917.84 27.45 o -9 7 2 3890.93 4028.81 82.20 o -7 7 2 6317.81 6447.43 150.70 o -5 7 2 3277.85 3505.48 74.74 o -3 7 2 128.42 146.03 20.80 o -1 7 2 79.91 69.79 19.29 o 1 7 2 198.41 185.78 30.50 o 3 7 2 352.61 294.36 20.19 o 5 7 2 2035.73 1957.29 93.61 o 7 7 2 5622.17 5836.03 392.85 o 9 7 2 2813.92 3095.96 294.31 o 11 7 2 933.58 1007.38 84.68 o -8 8 2 55.29 79.65 23.18 o -6 8 2 12.85 112.81 49.10 o -4 8 2 1463.90 1492.96 41.46 o -2 8 2 2.49 63.93 30.30 o 0 8 2 364.49 385.29 32.62 o 2 8 2 836.38 820.73 35.49 o 4 8 2 640.86 647.07 27.51 o -25 1 3 357.33 342.56 28.10 o -23 1 3 751.66 747.04 73.75 o -21 1 3 739.20 755.01 27.93 o -19 1 3 187.90 156.69 19.43 o -17 1 3 535.29 539.08 23.15 o -15 1 3 12367.01 11947.62 135.80 o -13 1 3 11824.64 11549.05 121.39 o -11 1 3 4643.04 4563.13 72.49 o -9 1 3 20811.29 18523.64 163.06 o -7 1 3 25391.54 22719.55 104.26 o -5 1 3 780.52 623.10 12.66 o -3 1 3 1086.92 975.33 19.40 o -1 1 3 8154.06 7040.43 113.93 o 1 1 3 5819.62 5283.31 269.87 o 3 1 3 127.93 94.65 12.52 o 5 1 3 280.21 193.20 13.34 o 7 1 3 11.72 90.44 14.93 o 9 1 3 3792.93 3673.01 75.03 o 11 1 3 1338.81 1258.08 61.00 o 13 1 3 1155.47 1163.46 38.14 o 15 1 3 1468.44 1425.75 31.99 o 17 1 3 2726.97 2666.40 55.41 o 19 1 3 1207.23 1212.82 35.40 o 21 1 3 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