#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/26/2012691.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_2012691_Fobs loop_ _publ_author_name 'Ben Smail, Ridha' 'Jouini, Tahar' _publ_section_title ; AgNi~3~(PO~4~)(HPO~4~)~2~: an alluaudite-like structure ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first i61 _journal_page_last i62 _journal_volume 58 _journal_year 2002 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 113.820 _cell_angle_gamma 90.000 _cell_length_a 11.8650 _cell_length_b 12.1170 _cell_length_c 6.4670 _exptl_crystal_F_000 1096.00 _reflns_d_resolution_high 0.7836 _[local]_cod_data_source_file br1359Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' bnsm11 in C 2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 499.26 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 9.58 180.20 4.17 o 4 0 0 133272.77 129667.88 3731.53 o 6 0 0 58778.38 60336.67 1799.78 o 8 0 0 35155.83 35749.38 804.15 o 10 0 0 52165.68 53138.86 1210.18 o 12 0 0 593.00 564.74 25.40 o 1 1 0 24456.94 24492.77 411.72 o 3 1 0 63.96 149.62 7.53 o 5 1 0 96354.09 99507.94 2520.91 o 7 1 0 1502.16 1496.54 20.98 o 9 1 0 15461.99 14895.20 368.14 o 11 1 0 107.16 288.30 162.11 o 13 1 0 10196.10 10307.33 500.71 o 0 2 0 8144.65 8623.44 96.84 o 2 2 0 3547.28 3406.30 97.05 o 4 2 0 9194.12 9881.27 155.81 o 6 2 0 1213.86 1105.40 14.24 o 8 2 0 2290.05 2180.49 50.48 o 10 2 0 504.15 451.31 13.30 o 12 2 0 4976.57 5045.60 218.44 o 1 3 0 30118.65 30883.00 174.98 o 3 3 0 125046.45 124576.96 1224.81 o 5 3 0 1744.02 1870.62 94.32 o 7 3 0 117069.13 121820.73 3713.96 o 9 3 0 3.38 8.78 7.49 o 11 3 0 38135.34 38421.91 1512.45 o 13 3 0 4649.94 4477.70 171.99 o 0 4 0 503.35 515.02 9.19 o 2 4 0 134941.50 139562.16 3229.45 o 4 4 0 11820.41 12228.31 40.49 o 6 4 0 43581.42 43924.84 497.80 o 8 4 0 7481.63 7514.16 154.15 o 10 4 0 538.22 607.94 15.31 o 12 4 0 24160.53 23850.68 1086.06 o 1 5 0 8880.66 9540.63 130.67 o 3 5 0 23144.66 24662.93 210.58 o 5 5 0 97.46 96.95 21.68 o 7 5 0 239.57 260.22 27.92 o 9 5 0 707.47 688.06 54.88 o 11 5 0 22.49 22.30 4.20 o 13 5 0 1133.20 1036.90 24.26 o 0 6 0 31302.63 32983.27 346.61 o 2 6 0 27359.42 28135.24 611.04 o 4 6 0 8295.46 8207.51 133.17 o 6 6 0 4038.30 3964.29 138.35 o 8 6 0 2582.71 2437.54 106.65 o 10 6 0 7267.10 7209.85 278.10 o 12 6 0 240.97 274.02 13.87 o 1 7 0 21655.83 22047.24 207.38 o 3 7 0 763.35 827.63 15.12 o 5 7 0 31095.04 31539.40 706.69 o 7 7 0 445.70 466.00 24.70 o 9 7 0 12032.06 11818.79 358.06 o 11 7 0 592.81 554.45 17.00 o 0 8 0 634.60 665.67 15.78 o 2 8 0 538.61 558.56 22.47 o 4 8 0 207.43 191.79 9.57 o 6 8 0 521.86 541.44 12.42 o 8 8 0 170.09 237.13 65.75 o 10 8 0 1273.36 1363.72 93.99 o 1 9 0 10518.39 10478.32 46.57 o 3 9 0 1028.09 1354.68 140.42 o 5 9 0 8551.60 8649.21 198.43 o 7 9 0 11.72 36.30 8.40 o 9 9 0 8530.49 8312.63 232.03 o 11 9 0 940.33 893.85 22.16 o 0 10 0 47.34 44.79 3.81 o 2 10 0 29.64 36.98 2.52 o 4 10 0 4073.39 3889.61 46.01 o 6 10 0 76.56 108.99 18.48 o 8 10 0 2124.51 2059.53 28.79 o 10 10 0 1360.95 1312.06 76.67 o 1 11 0 36.14 58.66 8.45 o 3 11 0 3405.93 3368.61 56.53 o 5 11 0 2669.92 2405.46 66.45 o 7 11 0 1899.37 1920.82 53.02 o 9 11 0 31.78 183.61 52.03 o 0 12 0 5654.64 5403.09 57.53 o 2 12 0 12521.90 12948.96 99.63 o 4 12 0 1082.38 1145.51 20.31 o 6 12 0 14.46 36.65 8.76 o 8 12 0 6135.52 6125.86 223.16 o 1 13 0 529.89 596.22 15.47 o 3 13 0 7062.36 7324.61 52.46 o 5 13 0 1176.57 1433.39 185.42 o 7 13 0 2454.83 2444.93 34.89 o 0 14 0 16501.99 16441.55 114.97 o 2 14 0 488.81 420.36 19.95 o 4 14 0 3843.98 4042.70 159.07 o 1 15 0 559.71 585.44 28.76 o 3 15 0 452.45 396.43 15.55 o -13 1 1 1626.14 1554.47 37.96 o -11 1 1 5281.24 4977.93 59.32 o -9 1 1 2658.85 2661.90 37.52 o -7 1 1 968.15 879.69 18.95 o -5 1 1 150.19 289.48 9.51 o -3 1 1 226.01 221.72 6.85 o -1 1 1 880.21 958.35 9.21 o 1 1 1 8203.52 8280.10 31.47 o 3 1 1 8309.29 8117.59 42.39 o 5 1 1 22211.00 21999.79 89.37 o 7 1 1 1923.39 1922.64 30.51 o 9 1 1 1199.02 1047.66 26.24 o 11 1 1 4929.79 4778.12 63.26 o -14 2 1 622.84 608.88 27.36 o -12 2 1 4704.67 4576.60 60.98 o -10 2 1 112.89 133.97 11.95 o -8 2 1 1191.85 1162.81 23.97 o -6 2 1 9772.87 9471.11 56.92 o -4 2 1 847.24 923.92 14.32 o -2 2 1 10299.60 9907.65 135.18 o 0 2 1 6.41 73.67 3.76 o 2 2 1 982.53 890.04 12.46 o 4 2 1 13492.37 13455.73 61.44 o 6 2 1 474.14 474.89 14.60 o 8 2 1 11156.66 10805.18 78.14 o 10 2 1 1961.83 1769.12 36.45 o 12 2 1 799.14 854.16 29.56 o -13 3 1 8865.46 8946.73 92.08 o -11 3 1 4314.50 4224.77 56.22 o -9 3 1 9602.13 9371.81 73.81 o -7 3 1 4219.81 3640.17 39.08 o -5 3 1 5365.76 4714.09 36.77 o -3 3 1 21860.15 21075.65 244.34 o -1 3 1 5733.17 5566.50 28.08 o 1 3 1 52009.30 51918.34 367.63 o 3 3 1 14607.79 14010.76 56.92 o 5 3 1 24034.88 22731.12 90.53 o 7 3 1 4447.95 4188.83 44.96 o 9 3 1 22047.95 20745.98 119.70 o 11 3 1 6759.28 6537.48 75.02 o -14 4 1 10600.79 10429.54 108.10 o -12 4 1 265.45 288.66 17.80 o -10 4 1 73.22 145.79 13.05 o -8 4 1 22268.05 21650.10 108.32 o -6 4 1 1344.55 1266.93 21.98 o -4 4 1 26686.04 25706.97 314.35 o -2 4 1 584.14 567.66 10.68 o 0 4 1 39254.97 38054.93 324.20 o 2 4 1 301.55 223.71 7.32 o 4 4 1 443.55 568.67 13.09 o 6 4 1 39814.93 39051.17 491.54 o 8 4 1 3100.30 3150.22 42.76 o 10 4 1 13668.47 12631.42 99.62 o 12 4 1 24.17 14.77 10.61 o -13 5 1 3523.86 3571.80 61.00 o -11 5 1 2402.68 2472.51 44.81 o -9 5 1 10953.05 10914.70 82.58 o -7 5 1 215.03 207.84 11.27 o -5 5 1 8877.92 8441.22 54.13 o -3 5 1 4368.03 4308.92 33.23 o -1 5 1 180.04 171.67 6.81 o 1 5 1 15472.48 15183.58 58.93 o 3 5 1 11406.50 11410.33 56.31 o 5 5 1 10859.84 10274.62 61.97 o 7 5 1 1152.75 1156.59 24.52 o 9 5 1 638.22 562.34 21.07 o 11 5 1 2990.37 2815.59 50.86 o -12 6 1 2785.10 2971.13 54.00 o -10 6 1 23128.77 22444.34 132.34 o -8 6 1 4507.34 4314.55 49.96 o -6 6 1 24585.55 24251.40 106.06 o -4 6 1 12349.44 11494.37 63.06 o -2 6 1 30903.93 29915.27 350.55 o 0 6 1 23783.87 23050.86 289.59 o 2 6 1 25452.04 25375.51 319.08 o 4 6 1 13281.32 12742.43 67.34 o 6 6 1 5429.75 5214.03 49.36 o 8 6 1 13949.68 13419.30 92.38 o 10 6 1 5534.46 5140.32 65.02 o -11 7 1 33552.95 33916.74 179.88 o -9 7 1 22.43 25.01 4.23 o -7 7 1 30871.46 30307.90 133.07 o -5 7 1 16732.45 16562.77 85.50 o -3 7 1 9604.31 9049.81 56.38 o -1 7 1 57581.04 58621.68 539.24 o 1 7 1 60.08 70.67 6.51 o 3 7 1 110009.03 112281.66 840.15 o 5 7 1 1018.31 979.93 20.81 o 7 7 1 51916.61 50534.56 180.47 o 9 7 1 7265.27 7190.46 73.76 o 11 7 1 4360.93 3897.67 62.12 o -12 8 1 2731.56 2694.62 53.77 o -10 8 1 2526.91 2520.38 46.34 o -8 8 1 5823.67 5432.08 59.83 o -6 8 1 13734.58 13638.59 85.81 o -4 8 1 13588.93 13308.58 76.97 o -2 8 1 22937.22 22187.20 94.09 o 0 8 1 10298.95 10322.88 61.17 o 2 8 1 9644.46 9359.38 59.88 o 4 8 1 2433.75 2329.54 31.82 o 6 8 1 7806.94 7441.68 63.81 o 8 8 1 17547.48 17033.61 110.33 o 10 8 1 2451.59 2228.62 45.51 o -11 9 1 1571.00 1596.29 40.56 o -9 9 1 588.20 595.79 23.58 o -7 9 1 9979.69 9598.93 79.60 o -5 9 1 525.49 514.50 17.53 o -3 9 1 4665.16 4476.96 45.31 o -1 9 1 6448.93 6385.13 51.65 o 1 9 1 899.71 873.81 19.68 o 3 9 1 1571.08 1566.35 27.03 o 5 9 1 277.23 351.16 15.19 o 7 9 1 2621.19 2537.38 41.52 o 9 9 1 4.23 71.37 6.36 o -10 10 1 4449.60 4436.78 66.24 o -8 10 1 35983.64 36203.48 175.05 o -6 10 1 2861.95 2692.44 42.45 o -4 10 1 64984.79 65860.00 762.98 o -2 10 1 2720.70 2623.87 36.86 o 0 10 1 46541.85 46281.48 575.95 o 2 10 1 10921.72 10662.69 73.31 o 4 10 1 12691.14 12155.82 83.50 o 6 10 1 36859.95 35835.06 159.01 o 8 10 1 48.32 63.41 5.89 o -9 11 1 19869.90 19346.20 136.69 o -7 11 1 2905.23 3176.03 50.43 o -5 11 1 2389.83 2458.55 40.88 o -3 11 1 2369.02 2276.34 37.21 o -1 11 1 995.93 1018.12 24.17 o 1 11 1 35425.60 34663.70 144.55 o 3 11 1 12070.74 11754.91 84.34 o 5 11 1 29976.96 29128.36 144.57 o 7 11 1 1594.79 1521.68 35.07 o -8 12 1 21.81 27.57 11.10 o -6 12 1 7113.38 6918.79 74.27 o -4 12 1 1866.08 1764.28 35.88 o -2 12 1 11902.54 11888.35 87.78 o 0 12 1 391.00 353.97 16.07 o 2 12 1 4552.33 4460.58 53.94 o 4 12 1 53.11 87.70 9.70 o 6 12 1 116.59 122.83 11.23 o -7 13 1 5777.18 5475.50 72.47 o -5 13 1 5029.72 4701.43 63.16 o -3 13 1 5537.65 5203.66 63.29 o -1 13 1 6634.49 6383.93 67.47 o 1 13 1 708.63 617.50 22.15 o 3 13 1 15639.07 15079.08 107.90 o 5 13 1 24.73 117.28 11.13 o -6 14 1 18800.98 17808.89 134.46 o -4 14 1 1963.41 2013.88 42.55 o -2 14 1 27672.47 27003.87 151.74 o 0 14 1 85.08 114.48 10.82 o 2 14 1 7617.94 7118.35 77.24 o 4 14 1 2816.78 2680.28 49.21 o -3 15 1 2518.01 2680.85 50.74 o -1 15 1 330.33 438.02 21.99 o 1 15 1 10873.78 11195.55 101.74 o -14 0 2 15955.15 15589.95 123.99 o -12 0 2 36594.43 37007.07 173.32 o -10 0 2 16328.77 16270.82 98.77 o -8 0 2 195491.08 208168.03 1387.69 o -6 0 2 571.42 797.71 16.74 o -4 0 2 162973.84 153202.28 923.69 o -2 0 2 47812.37 47474.07 397.28 o 0 0 2 98984.37 92740.46 641.89 o 2 0 2 71401.07 67230.51 582.58 o 4 0 2 759.01 688.55 17.27 o 6 0 2 122129.80 126670.94 1098.67 o 8 0 2 1368.29 1428.72 32.47 o 10 0 2 56061.19 57250.12 237.01 o -13 1 2 15216.19 15458.18 116.50 o -11 1 2 226.70 184.47 13.30 o -9 1 2 6735.95 6983.24 60.33 o -7 1 2 5611.04 5372.88 45.77 o -5 1 2 15324.54 16181.08 69.36 o -3 1 2 62708.43 63446.42 482.99 o -1 1 2 19316.64 21048.76 215.12 o 1 1 2 65229.37 63477.18 488.65 o 3 1 2 2339.65 2402.39 27.89 o 5 1 2 15683.59 15942.61 85.66 o 7 1 2 3186.42 3028.96 43.05 o 9 1 2 1315.85 1297.85 32.63 o 11 1 2 8665.76 8728.23 93.22 o -14 2 2 2364.54 2394.59 48.99 o -12 2 2 4.17 1.43 9.97 o -10 2 2 1251.68 1257.95 27.99 o -8 2 2 4221.79 4625.46 46.15 o -6 2 2 2864.14 2497.79 29.06 o -4 2 2 35.05 106.93 6.49 o -2 2 2 3528.73 3484.94 25.33 o 0 2 2 2763.62 2981.43 22.91 o 2 2 2 8235.38 9101.88 48.02 o 4 2 2 1009.48 962.98 19.14 o 6 2 2 105.94 117.93 9.62 o 8 2 2 5445.17 5418.06 60.73 o 10 2 2 454.07 392.93 20.67 o -13 3 2 278.49 267.58 17.68 o -11 3 2 61457.71 63051.45 229.13 o -9 3 2 3604.74 3439.78 43.91 o -7 3 2 18943.71 18700.53 90.06 o -5 3 2 75664.19 78211.66 638.13 o -3 3 2 3001.99 3153.83 26.24 o -1 3 2 112184.95 111338.59 664.68 o 1 3 2 7314.03 8118.75 42.27 o 3 3 2 92997.95 94193.09 717.08 o 5 3 2 916.59 869.17 20.17 o 7 3 2 25306.03 24951.80 125.18 o 9 3 2 29572.49 29516.37 156.88 o 11 3 2 7.23 5.31 10.18 o -14 4 2 10596.86 11320.97 109.26 o -12 4 2 4187.68 4205.07 59.81 o -10 4 2 42096.84 43404.44 178.32 o -8 4 2 1914.70 1796.23 30.18 o -6 4 2 95981.63 98181.20 806.32 o -4 4 2 13563.72 13981.50 63.79 o -2 4 2 12630.42 11783.93 53.47 o 0 4 2 5885.59 5201.55 34.23 o 2 4 2 11064.11 11612.23 57.40 o 4 4 2 43652.24 42967.20 497.02 o 6 4 2 1164.30 1063.64 24.19 o 8 4 2 40617.01 40448.49 176.12 o 10 4 2 7.68 127.74 12.94 o -13 5 2 942.99 863.17 30.30 o -11 5 2 1455.87 1357.21 33.70 o -9 5 2 6584.88 6203.65 61.81 o -7 5 2 7511.57 7328.29 58.34 o -5 5 2 625.90 621.53 15.00 o -3 5 2 3452.78 3502.14 31.38 o -1 5 2 2380.50 2816.05 26.90 o 1 5 2 1274.70 1305.62 19.11 o 3 5 2 1963.20 1896.65 25.86 o 5 5 2 2140.33 2130.98 31.39 o 7 5 2 141.65 259.71 14.21 o 9 5 2 311.62 298.50 17.43 o 11 5 2 154.78 186.93 17.08 o -12 6 2 8.00 7.40 10.38 o -10 6 2 789.84 736.25 25.02 o -8 6 2 4252.21 4234.58 48.78 o -6 6 2 4731.08 4694.40 45.42 o -4 6 2 32534.24 33871.12 419.64 o -2 6 2 2270.56 2301.70 26.96 o 0 6 2 1192.53 1340.37 20.43 o 2 6 2 13488.17 13468.73 68.84 o 4 6 2 53.42 79.26 7.65 o 6 6 2 8639.81 8839.10 70.98 o 8 6 2 1037.51 949.03 27.25 o 10 6 2 2415.75 2454.40 48.95 o -13 7 2 7554.24 7640.46 90.97 o -11 7 2 110.02 211.08 16.57 o -9 7 2 12638.17 12940.18 94.15 o -7 7 2 3757.36 3794.26 45.19 o -5 7 2 1799.20 1830.41 28.52 o -3 7 2 37316.16 38839.11 467.83 o -1 7 2 239.47 290.25 10.88 o 1 7 2 41847.61 42132.02 482.24 o 3 7 2 317.33 345.74 13.18 o 5 7 2 10268.43 10368.21 74.44 o 7 7 2 7768.80 7639.05 72.66 o 9 7 2 379.25 427.90 21.28 o -12 8 2 2357.53 2482.11 51.38 o -10 8 2 23.95 129.72 12.41 o -8 8 2 1.55 8.19 8.02 o -6 8 2 368.83 362.59 15.04 o -4 8 2 41.81 57.21 5.94 o -2 8 2 1293.32 1279.25 23.49 o 0 8 2 1681.79 1668.20 25.99 o 2 8 2 593.62 617.91 17.04 o 4 8 2 7298.40 7115.46 60.76 o 6 8 2 152.70 190.96 13.58 o 8 8 2 17.51 7.30 10.23 o -11 9 2 3194.05 3305.87 56.26 o -9 9 2 19124.06 19108.22 124.57 o -7 9 2 336.70 328.03 15.97 o -5 9 2 3.57 17.63 7.57 o -3 9 2 6027.50 6009.45 54.52 o -1 9 2 7723.12 7547.78 59.20 o 1 9 2 7168.41 7046.90 58.46 o 3 9 2 2.14 17.17 6.19 o 5 9 2 5700.71 5524.78 59.59 o 7 9 2 2914.22 2916.32 48.19 o 9 9 2 45.09 52.34 6.27 o -10 10 2 882.59 862.40 29.55 o -8 10 2 1496.91 1602.59 35.55 o -6 10 2 228.74 320.48 15.95 o -4 10 2 2258.70 2227.69 36.18 o -2 10 2 1322.11 1229.91 25.95 o 0 10 2 1259.66 1195.11 25.28 o 2 10 2 104.30 185.21 12.03 o 4 10 2 395.15 377.29 18.07 o 6 10 2 813.47 897.62 27.08 o 8 10 2 1989.07 1890.88 43.22 o -9 11 2 23.00 64.79 6.24 o -7 11 2 1213.54 1187.20 31.33 o -5 11 2 480.58 440.85 18.16 o -3 11 2 89.25 98.35 9.04 o -1 11 2 2011.53 1955.75 34.69 o 1 11 2 483.95 425.67 17.74 o 3 11 2 17.21 38.38 5.16 o 5 11 2 7.43 18.47 8.78 o 7 11 2 331.44 386.99 20.41 o -8 12 2 270.54 253.52 17.95 o -6 12 2 12716.77 12851.56 102.27 o -4 12 2 161.04 142.52 12.73 o -2 12 2 6942.29 7364.15 71.17 o 0 12 2 3442.35 3793.11 50.84 o 2 12 2 1561.64 1686.66 35.32 o 4 12 2 8585.41 8677.99 83.15 o 6 12 2 79.59 138.99 13.35 o -7 13 2 6375.52 6583.62 79.67 o -5 13 2 2295.26 2223.77 43.54 o -3 13 2 1743.16 1872.27 39.05 o -1 13 2 7814.82 8361.39 80.31 o 1 13 2 361.98 405.83 18.92 o 3 13 2 4649.90 4719.13 62.96 o 5 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