#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2200398.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_2200398_Fobs loop_ _publ_author_name 'Harrison, William T. A.' _publ_section_title ; Ammonium zinc phosphate, (NH~4~)Zn(HPO~4~)(H~2~PO~4~) ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i72 _journal_page_last i74 _journal_volume 57 _journal_year 2001 _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 107.690 _cell_angle_gamma 90.000 _cell_length_a 7.6801 _cell_length_b 13.2353 _cell_length_c 8.0780 _exptl_crystal_F_000 552.00 _reflns_d_resolution_high 0.7108 _[local]_cod_data_source_file bt6071Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' XTAL361 NZP' _shelx_refln_list_code 4 _shelx_f_calc_maximum 196.89 _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 6186.41 6699.07 118.91 o 4 0 0 2348.19 2497.03 53.30 o 6 0 0 7600.30 7819.86 151.41 o 8 0 0 2094.85 2118.47 42.76 o 10 0 0 37.05 45.80 22.06 o 1 1 0 12226.44 12153.10 89.21 o 2 1 0 5205.06 5318.85 72.08 o 3 1 0 281.15 266.57 8.50 o 4 1 0 175.23 200.77 8.28 o 5 1 0 8315.17 8126.24 235.46 o 6 1 0 664.12 683.24 32.28 o 7 1 0 318.39 325.89 14.65 o 8 1 0 34.87 50.92 30.39 o 9 1 0 298.88 313.83 17.43 o 10 1 0 12.09 8.00 29.09 o 0 2 0 17080.65 16792.20 131.75 o 1 2 0 346.15 366.06 18.16 o 2 2 0 144.75 165.64 8.33 o 3 2 0 2842.31 3287.77 64.01 o 4 2 0 132.13 113.81 10.58 o 5 2 0 1912.16 1896.18 41.34 o 6 2 0 5545.96 5585.12 114.56 o 7 2 0 73.00 59.42 15.64 o 8 2 0 587.99 576.49 25.90 o 9 2 0 191.57 203.96 23.07 o 10 2 0 565.07 505.69 32.54 o 1 3 0 3327.64 3343.52 130.53 o 2 3 0 3738.47 4128.29 79.27 o 3 3 0 90.49 68.55 8.22 o 4 3 0 598.25 565.11 16.34 o 5 3 0 5339.17 5359.43 111.14 o 6 3 0 200.00 224.46 17.56 o 7 3 0 465.55 426.10 22.07 o 8 3 0 121.28 145.98 18.91 o 9 3 0 630.68 567.24 30.29 o 10 3 0 86.92 107.14 24.20 o 0 4 0 5178.24 4994.88 93.85 o 1 4 0 8874.75 9109.95 119.58 o 2 4 0 10.67 17.78 6.41 o 3 4 0 128.25 175.27 10.24 o 4 4 0 3201.58 3396.99 74.21 o 5 4 0 282.37 272.24 16.10 o 6 4 0 2026.55 2046.41 39.51 o 7 4 0 1202.79 1179.27 31.67 o 8 4 0 391.30 366.59 24.77 o 9 4 0 198.49 195.96 23.75 o 10 4 0 714.11 762.20 35.47 o 1 5 0 4022.58 3994.77 55.89 o 2 5 0 866.68 873.35 17.60 o 3 5 0 1692.01 1761.72 37.28 o 4 5 0 80.53 31.85 11.48 o 5 5 0 5073.16 5102.64 100.80 o 6 5 0 1685.45 1670.51 34.41 o 7 5 0 89.19 94.88 17.56 o 8 5 0 81.42 91.05 18.57 o 9 5 0 387.76 428.94 27.92 o 0 6 0 671.62 470.96 11.50 o 1 6 0 4175.71 4293.93 102.73 o 2 6 0 277.12 339.41 12.05 o 3 6 0 137.85 143.07 10.81 o 4 6 0 4930.15 4641.82 90.17 o 5 6 0 101.25 109.96 14.29 o 6 6 0 75.44 118.06 14.74 o 7 6 0 1301.57 1275.60 33.48 o 8 6 0 890.77 923.65 32.44 o 9 6 0 21.63 -10.97 21.94 o 1 7 0 8027.98 7949.02 114.18 o 2 7 0 540.01 589.03 15.66 o 3 7 0 2489.50 2452.98 45.01 o 4 7 0 544.33 503.73 19.15 o 5 7 0 1959.73 1946.02 41.99 o 6 7 0 127.75 102.65 16.77 o 7 7 0 5.54 6.53 16.32 o 8 7 0 408.55 385.16 25.90 o 9 7 0 450.65 452.16 29.27 o 0 8 0 1166.69 1145.46 21.89 o 1 8 0 635.82 643.30 11.62 o 2 8 0 3724.64 3592.76 75.84 o 3 8 0 2116.20 2177.00 45.86 o 4 8 0 3436.60 3346.69 70.62 o 5 8 0 1262.62 1266.69 29.20 o 6 8 0 213.70 227.72 19.36 o 7 8 0 629.78 639.69 27.14 o 8 8 0 5.24 16.09 18.79 o 9 8 0 4.28 30.83 20.71 o 1 9 0 555.53 516.78 11.66 o 2 9 0 5.01 7.09 10.35 o 3 9 0 5.76 8.33 11.37 o 4 9 0 810.51 815.88 24.00 o 5 9 0 109.41 124.71 16.21 o 6 9 0 225.08 235.71 20.15 o 7 9 0 597.84 596.07 26.91 o 8 9 0 28.09 33.54 19.92 o 9 9 0 630.42 640.63 33.11 o 0 10 0 709.10 627.15 18.70 o 1 10 0 4342.97 4323.18 60.82 o 2 10 0 727.68 783.73 21.86 o 3 10 0 198.30 191.70 15.98 o 4 10 0 448.36 447.16 20.83 o 5 10 0 0.24 24.64 13.50 o 6 10 0 767.46 737.24 28.50 o 7 10 0 326.44 322.64 25.22 o 8 10 0 1.51 41.75 20.14 o 1 11 0 1669.61 1663.16 32.89 o 2 11 0 2129.90 2232.23 43.24 o 3 11 0 684.74 639.49 22.75 o 4 11 0 72.34 66.74 15.19 o 5 11 0 986.15 992.57 29.75 o 6 11 0 725.06 687.51 27.93 o 7 11 0 10.53 16.99 18.79 o 8 11 0 56.43 55.48 23.18 o 0 12 0 4089.26 3846.40 80.27 o 1 12 0 63.53 58.68 18.18 o 2 12 0 129.70 144.18 14.52 o 3 12 0 727.92 716.21 24.89 o 4 12 0 3981.88 3921.22 76.70 o 5 12 0 96.87 69.33 19.02 o 6 12 0 23.08 25.10 18.01 o 7 12 0 51.71 56.72 21.27 o 1 13 0 827.51 824.70 17.96 o 2 13 0 15.09 24.53 14.40 o 3 13 0 698.74 647.77 26.58 o 4 13 0 96.07 75.07 18.01 o 5 13 0 690.30 729.70 28.04 o 6 13 0 5.33 -6.53 19.69 o 7 13 0 0.19 10.13 20.82 o 0 14 0 60.03 58.97 15.42 o 1 14 0 5.17 8.83 10.45 o 2 14 0 444.97 468.40 23.87 o 3 14 0 428.44 401.62 23.76 o 4 14 0 976.95 966.21 31.66 o 5 14 0 33.62 46.93 18.34 o 6 14 0 48.18 47.60 21.49 o 1 15 0 446.21 476.08 16.51 o 2 15 0 343.76 364.87 23.64 o 3 15 0 8.55 -1.91 17.78 o 4 15 0 35.90 30.61 17.89 o 5 15 0 533.32 579.77 30.40 o 6 15 0 125.17 137.65 24.54 o 0 16 0 88.12 62.69 18.68 o 1 16 0 64.71 53.08 13.49 o 2 16 0 295.22 285.26 23.64 o 3 16 0 577.11 635.78 28.94 o 4 16 0 229.34 260.69 24.65 o 5 16 0 179.11 184.03 25.32 o 1 17 0 319.92 331.01 18.03 o 2 17 0 1440.14 1428.86 40.58 o 3 17 0 22.10 7.54 21.27 o 4 17 0 9.01 -1.58 21.16 o 0 18 0 358.53 334.24 27.58 o 1 18 0 142.24 153.53 25.77 o 2 18 0 197.91 214.87 25.10 o -9 0 1 6.30 -9.06 18.12 o -7 0 1 466.08 499.43 21.96 o -5 0 1 572.95 536.05 17.35 o -3 0 1 6697.97 6688.90 133.08 o -1 0 1 2997.53 3035.49 61.78 o 1 0 1 1712.03 1857.61 26.16 o 3 0 1 12634.17 12750.81 221.14 o 5 0 1 907.84 1038.14 24.35 o 7 0 1 1110.56 1174.61 31.67 o 9 0 1 145.53 101.52 22.96 o -10 1 1 147.32 137.79 17.73 o -9 1 1 93.26 79.18 14.76 o -8 1 1 2378.62 2342.05 32.27 o -7 1 1 451.21 428.19 14.88 o -6 1 1 40.63 65.00 13.39 o -5 1 1 91.36 72.09 7.94 o -4 1 1 49.47 59.00 12.83 o -3 1 1 348.83 352.67 7.29 o -2 1 1 29196.16 29090.50 168.11 o -1 1 1 3070.61 3241.92 57.31 o 0 1 1 111.07 119.39 4.21 o 1 1 1 3829.70 4210.12 65.02 o 2 1 1 6268.26 6693.55 92.80 o 3 1 1 716.74 929.19 12.39 o 4 1 1 2169.48 2273.86 53.08 o 5 1 1 3.43 16.06 12.89 o 6 1 1 1546.06 1633.28 24.16 o 7 1 1 431.89 413.39 15.48 o 8 1 1 1365.31 1412.53 26.42 o 9 1 1 173.54 191.47 36.92 o -10 2 1 3.49 -11.14 22.28 o -9 2 1 80.35 78.33 21.05 o -8 2 1 18.89 8.78 16.77 o -7 2 1 2318.53 2196.16 44.60 o -6 2 1 104.54 99.83 13.84 o -5 2 1 320.49 342.54 15.20 o -4 2 1 215.45 195.68 11.15 o -3 2 1 3442.27 3160.18 62.55 o -2 2 1 1371.22 1461.15 29.66 o -1 2 1 81.67 105.14 3.88 o 0 2 1 604.61 626.25 20.34 o 1 2 1 957.91 1017.45 29.40 o 2 2 1 901.24 872.87 16.59 o 3 2 1 6321.44 6243.25 129.18 o 4 2 1 148.06 192.61 12.50 o 5 2 1 2927.75 2790.23 55.43 o 6 2 1 2259.41 2214.22 41.44 o 7 2 1 276.09 291.68 19.70 o 8 2 1 178.16 184.37 20.82 o 9 2 1 270.51 278.27 25.67 o -10 3 1 563.32 622.01 31.75 o -9 3 1 159.29 147.67 21.61 o -8 3 1 3437.98 3351.47 70.42 o -7 3 1 239.14 229.87 18.12 o -6 3 1 1106.91 1046.54 25.93 o -5 3 1 269.15 278.89 15.31 o -4 3 1 789.49 694.92 16.91 o -3 3 1 1106.92 1223.19 24.50 o -2 3 1 15589.96 16557.63 197.25 o -1 3 1 6361.38 6383.18 89.38 o 0 3 1 14127.02 14257.18 474.32 o 1 3 1 130.47 147.55 5.02 o 2 3 1 1249.31 1323.04 28.47 o 3 3 1 2824.04 3018.10 60.07 o 4 3 1 624.98 676.07 18.82 o 5 3 1 378.02 383.54 18.13 o 6 3 1 1291.53 1241.86 30.56 o 7 3 1 66.15 42.88 16.66 o 8 3 1 244.26 241.34 22.63 o 9 3 1 20.51 -10.92 21.83 o -10 4 1 6.55 36.24 21.16 o -9 4 1 363.49 356.21 24.88 o -8 4 1 355.38 318.84 21.95 o -7 4 1 3493.08 3388.19 71.36 o -6 4 1 1776.96 1677.10 32.61 o -5 4 1 1011.61 1088.20 23.45 o -4 4 1 183.20 159.19 10.81 o -3 4 1 18697.73 19161.65 273.13 o -2 4 1 36.95 45.13 6.64 o -1 4 1 253.49 251.04 6.76 o 0 4 1 2599.25 2677.34 37.66 o 1 4 1 5455.62 5302.19 73.67 o 2 4 1 1215.13 1165.07 22.81 o 3 4 1 8077.74 8674.79 159.84 o 4 4 1 1769.47 1743.81 35.35 o 5 4 1 377.09 382.97 18.58 o 6 4 1 177.61 144.64 17.22 o 7 4 1 372.19 346.32 22.18 o 8 4 1 26.73 17.22 17.78 o 9 4 1 918.05 927.54 35.82 o -10 5 1 40.78 38.38 22.51 o -9 5 1 24.88 -7.09 20.37 o -8 5 1 714.81 716.69 28.27 o -7 5 1 288.38 305.65 20.49 o -6 5 1 915.58 860.52 25.47 o -5 5 1 2772.68 2627.62 53.04 o -4 5 1 410.50 397.46 14.87 o -3 5 1 686.11 636.87 15.22 o -2 5 1 964.91 821.37 18.28 o -1 5 1 133.73 160.51 5.84 o 0 5 1 24.08 30.23 4.44 o 1 5 1 46.61 101.44 5.35 o 2 5 1 7825.31 7772.40 152.90 o 3 5 1 128.58 152.53 11.26 o 4 5 1 1173.77 1229.54 24.81 o 5 5 1 2588.20 2551.39 52.44 o 6 5 1 2128.95 2167.39 39.62 o 7 5 1 110.37 92.18 17.90 o 8 5 1 1057.29 1046.18 33.91 o 9 5 1 309.45 293.14 28.03 o -9 6 1 874.96 864.43 33.34 o -8 6 1 102.27 114.01 18.57 o -7 6 1 72.96 128.64 16.88 o -6 6 1 16.19 22.39 12.83 o -5 6 1 955.62 914.34 23.56 o -4 6 1 292.92 292.98 14.64 o -3 6 1 5161.90 5324.92 102.20 o -2 6 1 18.86 22.51 7.77 o -1 6 1 3619.52 3648.12 50.67 o 0 6 1 83.26 111.71 7.32 o 1 6 1 706.60 776.32 18.32 o 2 6 1 279.09 271.72 12.27 o 3 6 1 13143.54 12860.77 248.92 o 4 6 1 2117.89 2103.60 40.55 o 5 6 1 22.28 7.99 13.05 o 6 6 1 10.77 8.33 14.40 o 7 6 1 3253.21 3244.06 67.12 o 8 6 1 194.03 210.93 22.06 o 9 6 1 139.45 112.33 24.31 o -9 7 1 1249.45 1201.95 38.43 o -8 7 1 474.13 509.05 27.25 o -7 7 1 147.42 152.85 18.12 o -6 7 1 1251.38 1224.31 30.89 o -5 7 1 41.93 34.21 12.94 o -4 7 1 1407.39 1332.26 26.62 o -3 7 1 831.56 951.15 20.18 o -2 7 1 5021.56 5023.46 91.26 o -1 7 1 4594.26 4520.04 65.47 o 0 7 1 2132.92 2187.76 31.10 o 1 7 1 2143.50 2335.57 38.45 o 2 7 1 6085.46 5992.63 115.91 o 3 7 1 177.54 174.26 13.85 o 4 7 1 2506.17 2381.96 46.33 o 5 7 1 9.64 -6.75 13.50 o 6 7 1 1121.70 1082.64 30.99 o 7 7 1 10.68 -7.54 17.56 o 8 7 1 879.52 814.21 32.44 o 9 7 1 1.36 49.85 21.27 o -9 8 1 121.71 118.51 23.07 o -8 8 1 183.98 182.12 22.29 o -7 8 1 2398.04 2357.39 47.29 o -6 8 1 1048.24 1010.21 28.06 o -5 8 1 6.70 -2.14 12.72 o -4 8 1 759.48 718.88 21.52 o -3 8 1 6651.49 6380.68 132.37 o -2 8 1 2888.32 2796.91 62.25 o -1 8 1 5830.56 6122.28 87.57 o 0 8 1 133.45 127.76 7.11 o 1 8 1 4179.99 3978.09 61.12 o 2 8 1 30.57 32.07 11.03 o 3 8 1 1125.01 1107.26 25.03 o 4 8 1 1382.44 1321.11 31.80 o 5 8 1 71.60 62.24 16.32 o 6 8 1 163.95 157.81 18.46 o 7 8 1 687.09 682.52 28.72 o 8 8 1 291.56 253.06 25.55 o -9 9 1 320.91 269.38 28.03 o -8 9 1 1067.23 1054.60 35.04 o -7 9 1 363.90 339.21 22.85 o -6 9 1 1496.95 1531.24 34.39 o -5 9 1 32.81 58.63 13.17 o -4 9 1 5860.19 5371.52 104.14 o -3 9 1 230.20 186.09 14.64 o -2 9 1 2982.43 3109.81 61.32 o -1 9 1 700.27 695.87 13.06 o 0 9 1 14.86 13.12 7.26 o 1 9 1 482.56 512.02 38.63 o 2 9 1 4358.17 4075.55 75.07 o 3 9 1 503.66 535.76 20.27 o 4 9 1 2.61 -1.80 12.94 o 5 9 1 4.09 10.47 13.73 o 6 9 1 90.17 108.38 18.68 o 7 9 1 59.10 61.45 19.24 o 8 9 1 269.40 271.40 25.78 o -8 10 1 21.74 50.53 19.24 o -7 10 1 1431.20 1390.80 37.88 o -6 10 1 13.87 24.20 15.87 o -5 10 1 158.10 130.12 17.67 o -4 10 1 2020.98 2047.47 36.46 o -3 10 1 1805.24 1751.18 36.11 o -2 10 1 129.73 158.93 13.06 o -1 10 1 936.74 932.01 15.78 o 0 10 1 457.96 445.02 11.78 o 1 10 1 2961.09 2882.65 47.67 o 2 10 1 4365.32 4036.54 83.75 o 3 10 1 51.67 66.62 13.96 o 4 10 1 1165.88 1130.13 29.31 o 5 10 1 6.82 -7.76 15.53 o 6 10 1 195.76 181.45 21.72 o 7 10 1 846.37 809.90 32.67 o 8 10 1 14.82 11.93 20.71 o -8 11 1 195.40 147.00 23.86 o -7 11 1 83.21 83.62 19.81 o -6 11 1 1292.29 1293.82 35.28 o -5 11 1 117.04 122.12 16.77 o -4 11 1 875.93 931.79 26.25 o -3 11 1 1522.93 1476.95 29.89 o -2 11 1 1434.31 1444.08 28.53 o -1 11 1 724.88 685.08 14.89 o 0 11 1 783.01 783.66 26.37 o 1 11 1 2965.33 2869.15 39.36 o 2 11 1 4654.02 4324.03 94.40 o 3 11 1 24.74 25.55 14.52 o 4 11 1 177.85 161.64 17.33 o 5 11 1 925.90 937.48 30.42 o 6 11 1 86.58 77.66 19.92 o 7 11 1 77.75 106.69 20.48 o -8 12 1 1.96 -10.41 20.82 o -7 12 1 417.66 392.36 25.78 o -6 12 1 71.03 45.80 19.24 o -5 12 1 13.50 -1.24 16.21 o -4 12 1 334.71 395.17 21.05 o -3 12 1 9.22 26.11 13.05 o -2 12 1 153.33 138.78 14.29 o -1 12 1 2054.98 1979.13 52.37 o 0 12 1 225.64 226.58 11.66 o 1 12 1 1016.85 992.35 18.41 o 2 12 1 516.63 468.71 21.96 o 3 12 1 1018.66 922.58 28.51 o 4 12 1 902.25 876.41 29.18 o 5 12 1 130.57 110.53 19.36 o 6 12 1 37.72 32.86 19.58 o 7 12 1 2090.38 2124.94 50.53 o -7 13 1 77.43 77.99 21.95 o -6 13 1 189.34 188.98 22.96 o -5 13 1 1002.85 1022.24 32.56 o -4 13 1 4.08 44.34 14.74 o -3 13 1 7.62 -5.18 14.85 o -2 13 1 200.56 248.77 17.45 o -1 13 1 1252.15 1223.95 28.69 o 0 13 1 14.92 36.60 9.43 o 1 13 1 169.76 188.86 11.44 o 2 13 1 1369.03 1325.25 32.36 o 3 13 1 160.46 175.81 18.12 o 4 13 1 301.07 297.76 22.40 o 5 13 1 261.86 261.61 23.53 o 6 13 1 831.48 904.59 34.47 o 7 13 1 3.69 -11.37 22.73 o -7 14 1 652.08 671.39 32.54 o -6 14 1 241.84 270.49 24.54 o -5 14 1 151.07 123.70 21.61 o -4 14 1 1120.62 1083.80 33.02 o -3 14 1 89.54 69.78 17.33 o -2 14 1 746.88 771.70 27.15 o -1 14 1 405.33 411.80 15.88 o 0 14 1 436.24 454.55 15.36 o 1 14 1 1039.26 958.55 21.12 o 2 14 1 141.51 175.81 18.46 o 3 14 1 126.96 150.48 19.81 o 4 14 1 126.31 121.44 21.05 o 5 14 1 6.59 -3.71 20.37 o 6 14 1 40.18 68.87 21.49 o -6 15 1 689.88 724.12 33.90 o -5 15 1 768.38 760.59 31.65 o -4 15 1 774.35 815.69 31.20 o -3 15 1 4.32 23.52 16.09 o -2 15 1 460.22 462.54 24.21 o -1 15 1 271.85 275.85 21.73 o 0 15 1 203.28 196.41 13.59 o 1 15 1 263.49 281.96 14.64 o 2 15 1 271.95 293.02 23.41 o 3 15 1 305.08 360.23 23.19 o 4 15 1 19.64 24.08 18.57 o 5 15 1 206.65 204.52 25.10 o -5 16 1 25.13 47.38 20.37 o -4 16 1 15.61 -10.18 20.37 o -3 16 1 838.79 869.02 32.10 o -2 16 1 82.87 113.89 18.68 o -1 16 1 99.00 111.74 21.72 o 0 16 1 793.77 779.40 20.42 o 1 16 1 663.02 665.48 20.28 o 2 16 1 5.74 -9.57 19.13 o 3 16 1 4.68 9.34 18.12 o 4 16 1 234.93 240.88 25.89 o -4 17 1 207.35 230.07 24.76 o -3 17 1 55.42 46.03 22.06 o -2 17 1 57.45 79.12 20.71 o -1 17 1 4.05 11.42 13.52 o 0 17 1 16.72 22.01 13.12 o 1 17 1 627.30 651.07 34.97 o 2 17 1 222.56 240.32 25.21 o 3 17 1 0.88 -1.58 19.69 o -2 18 1 150.26 176.93 24.09 o -1 18 1 734.53 773.25 23.17 o 0 18 1 1253.50 1256.89 27.36 o 1 18 1 66.81 85.78 15.47 o 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