#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/30/2013035.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_2013035_Fobs loop_ _publ_author_name 'Hidouri, Mourad' 'Lajmi, Besma' 'Ben Amara, Mongi' _publ_section_title ; The iron phosphate NaZnFe~2~(PO~4~)~3~ ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first i147 _journal_page_last i148 _journal_volume 58 _journal_year 2002 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 5.1240 _cell_length_b 12.2130 _cell_length_c 15.0720 _exptl_crystal_F_000 936.00 _reflns_d_resolution_high 0.7839 _[local]_cod_data_source_file iz1022Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' naznfe2 in P 21 21 21' _shelx_refln_list_code 4 _shelx_f_calc_maximum 244.20 _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, z+1/2' 'x+1/2, -y+1/2, -z' '-x, 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 59631.42 55637.90 243.97 o 4 0 0 26729.69 27204.99 248.31 o 6 0 0 11.82 6.88 47.97 o 1 1 0 5379.33 5638.66 64.08 o 2 1 0 6618.39 5823.15 79.03 o 3 1 0 930.62 814.18 46.89 o 4 1 0 7532.10 7407.42 132.29 o 5 1 0 843.31 854.57 63.18 o 6 1 0 224.04 229.81 25.68 o 0 2 0 19172.83 19816.55 92.24 o 1 2 0 17010.14 17302.85 107.13 o 2 2 0 10419.00 10586.48 123.33 o 3 2 0 3850.52 4199.11 86.92 o 4 2 0 2152.09 2103.23 77.86 o 5 2 0 830.25 810.94 67.58 o 6 2 0 85.50 133.08 23.51 o 1 3 0 2326.87 2229.10 47.41 o 2 3 0 3181.15 2860.02 62.78 o 3 3 0 6724.30 6685.31 126.54 o 4 3 0 5149.22 5017.37 115.58 o 5 3 0 3896.37 3817.85 116.20 o 6 3 0 364.24 362.88 38.42 o 0 4 0 12238.64 12289.30 101.61 o 1 4 0 24962.59 23610.05 153.93 o 2 4 0 27134.09 27967.01 195.39 o 3 4 0 12560.07 12532.06 158.63 o 4 4 0 425.32 414.44 34.22 o 5 4 0 589.97 607.60 58.45 o 6 4 0 89.88 141.23 54.15 o 1 5 0 5808.02 5612.69 82.55 o 2 5 0 182.67 162.10 21.92 o 3 5 0 907.30 842.52 55.55 o 4 5 0 49.99 47.27 47.27 o 5 5 0 2840.54 2914.58 126.22 o 6 5 0 301.55 302.96 31.54 o 0 6 0 344.95 292.00 23.71 o 1 6 0 4616.51 4459.66 79.99 o 2 6 0 7754.10 7997.01 118.32 o 3 6 0 148.76 133.41 18.28 o 4 6 0 11.12 7.90 43.70 o 5 6 0 106.22 79.18 60.90 o 6 6 0 2039.52 1953.65 127.11 o 1 7 0 70.85 88.30 30.26 o 2 7 0 189.88 242.44 28.16 o 3 7 0 19886.91 18940.53 213.29 o 4 7 0 169.01 151.76 21.79 o 5 7 0 172.59 96.01 56.13 o 0 8 0 2607.57 2548.11 72.01 o 1 8 0 16944.01 16499.03 177.05 o 2 8 0 526.58 531.93 49.72 o 3 8 0 1804.78 1844.67 74.87 o 4 8 0 1258.53 1212.01 78.64 o 5 8 0 1035.77 960.90 81.16 o 1 9 0 1575.42 1493.57 67.15 o 2 9 0 5.91 -26.31 38.35 o 3 9 0 2663.83 2383.11 90.91 o 4 9 0 747.49 743.58 70.50 o 5 9 0 489.39 552.88 60.16 o 0 10 0 2559.67 2616.44 84.99 o 1 10 0 2657.46 2601.14 85.63 o 2 10 0 327.87 315.36 27.02 o 3 10 0 2672.76 2501.16 98.94 o 4 10 0 191.11 244.26 24.53 o 5 10 0 143.41 132.06 62.56 o 1 11 0 2822.93 2960.66 95.78 o 2 11 0 348.59 325.94 27.66 o 3 11 0 359.52 360.66 40.27 o 4 11 0 669.86 803.97 73.49 o 0 12 0 4772.96 5046.00 127.01 o 1 12 0 1295.45 1309.92 70.03 o 2 12 0 16983.73 17069.24 241.43 o 3 12 0 1162.78 1086.59 74.29 o 4 12 0 636.32 723.12 64.31 o 1 13 0 157.53 203.61 24.85 o 2 13 0 39.29 43.19 43.95 o 3 13 0 480.30 451.94 53.72 o 0 14 0 8679.65 8881.97 183.57 o 1 14 0 1181.03 1120.13 83.15 o 2 14 0 349.96 338.34 36.13 o 1 15 0 192.60 181.76 25.67 o 1 0 1 2180.04 1883.47 24.72 o 2 0 1 5.20 -16.21 16.21 o 3 0 1 257.72 337.26 36.39 o 4 0 1 73.63 110.56 16.11 o 5 0 1 580.84 538.36 34.34 o 6 0 1 425.32 440.34 54.42 o -6 1 1 5075.06 4881.94 140.84 o -5 1 1 1476.82 1583.51 80.64 o -4 1 1 5408.40 5529.97 116.60 o -3 1 1 1407.42 1283.59 54.14 o -2 1 1 4698.88 4710.65 72.28 o -1 1 1 239.45 198.25 20.34 o 0 1 1 1182.84 1276.67 14.91 o 1 1 1 239.45 236.06 21.62 o 2 1 1 4698.88 4288.89 71.31 o 3 1 1 1407.42 1306.58 56.31 o 4 1 1 5408.40 5468.01 114.55 o 5 1 1 1476.82 1433.97 75.47 o 6 1 1 5075.06 4694.13 140.27 o -6 2 1 973.55 871.77 70.96 o -5 2 1 5942.09 5802.24 140.94 o -4 2 1 189.89 208.02 19.88 o -3 2 1 6828.39 7539.65 113.80 o -2 2 1 1187.37 1221.92 46.88 o -1 2 1 10353.96 11627.08 88.50 o 0 2 1 417.28 361.79 13.14 o 1 2 1 10353.96 10534.93 88.77 o 2 2 1 1187.37 1193.43 50.84 o 3 2 1 6828.38 7953.43 121.20 o 4 2 1 189.89 228.22 21.66 o 5 2 1 5942.09 6265.83 145.62 o 6 2 1 973.55 969.32 77.59 o -6 3 1 91.22 135.05 50.96 o -5 3 1 3635.93 3572.70 114.89 o -4 3 1 7121.51 7294.62 135.26 o -3 3 1 7265.22 7164.39 114.02 o -2 3 1 4142.37 3837.57 70.55 o -1 3 1 14260.40 14847.78 110.44 o 0 3 1 1081.51 1187.38 23.20 o 1 3 1 14260.40 15216.14 114.29 o 2 3 1 4142.37 4225.47 79.80 o 3 3 1 7265.21 7670.57 134.05 o 4 3 1 7121.50 7228.18 141.81 o 5 3 1 3635.94 3618.67 120.33 o 6 3 1 91.22 119.89 55.23 o -6 4 1 879.45 873.28 76.62 o -5 4 1 485.11 486.19 49.39 o -4 4 1 300.94 251.70 22.81 o -3 4 1 3445.51 3736.68 86.94 o -2 4 1 1006.37 1157.40 44.42 o -1 4 1 7350.45 7141.44 85.18 o 0 4 1 4879.40 4704.21 87.99 o 1 4 1 7350.45 7579.14 88.42 o 2 4 1 1006.37 1016.73 46.02 o 3 4 1 3445.51 3591.80 93.60 o 4 4 1 300.94 467.01 43.78 o 5 4 1 485.11 550.62 49.84 o 6 4 1 879.45 1001.03 76.37 o -6 5 1 799.04 949.51 80.76 o -5 5 1 1075.11 1099.83 85.76 o -4 5 1 1508.33 1530.78 76.00 o -3 5 1 1086.99 999.79 58.37 o -2 5 1 7696.34 7866.86 110.11 o -1 5 1 6723.82 7196.39 93.69 o 0 5 1 3405.74 3405.57 44.00 o 1 5 1 6723.83 7669.92 96.59 o 2 5 1 7696.36 7430.60 108.95 o 3 5 1 1086.99 1126.81 62.26 o 4 5 1 1508.33 1427.86 83.14 o 5 5 1 1075.12 1265.56 92.52 o 6 5 1 799.04 854.85 79.17 o -6 6 1 3322.74 3177.85 151.07 o -5 6 1 25.07 -36.50 48.22 o -4 6 1 3196.95 3157.78 102.02 o -3 6 1 671.42 724.12 54.64 o -2 6 1 79.49 85.75 14.02 o -1 6 1 851.95 962.98 41.79 o 0 6 1 1596.70 1546.55 35.24 o 1 6 1 851.95 907.86 41.79 o 2 6 1 79.49 91.74 35.87 o 3 6 1 671.42 620.07 51.32 o 4 6 1 3196.95 3505.14 111.23 o 5 6 1 25.07 38.67 54.08 o 6 6 1 3322.74 3164.11 147.69 o -5 7 1 414.57 511.06 39.51 o -4 7 1 786.52 660.34 61.78 o -3 7 1 103.79 111.61 44.21 o -2 7 1 1069.65 925.04 52.95 o -1 7 1 732.51 784.17 43.37 o 0 7 1 6911.13 7504.13 124.42 o 1 7 1 732.51 743.54 46.24 o 2 7 1 1069.66 1206.57 58.50 o 3 7 1 103.79 112.57 18.67 o 4 7 1 786.52 847.70 64.20 o 5 7 1 414.56 350.48 36.51 o -5 8 1 1041.40 953.50 83.20 o -4 8 1 698.30 713.23 65.15 o -3 8 1 2288.88 2196.70 82.01 o -2 8 1 27.72 -37.90 37.90 o -1 8 1 3159.63 3149.56 81.65 o 0 8 1 319.90 347.14 22.38 o 1 8 1 3159.64 2866.21 80.76 o 2 8 1 27.72 21.85 36.95 o 3 8 1 2288.87 2308.09 84.82 o 4 8 1 698.30 659.94 54.18 o 5 8 1 1041.40 1149.94 81.48 o -5 9 1 1794.03 1885.63 106.10 o -4 9 1 2389.58 2642.67 107.90 o -3 9 1 4274.71 4332.82 114.93 o -2 9 1 1857.48 1834.36 77.31 o -1 9 1 678.54 797.70 54.06 o 0 9 1 3054.01 3157.58 110.91 o 1 9 1 678.54 579.79 47.05 o 2 9 1 1857.48 1811.57 74.95 o 3 9 1 4274.71 4238.49 114.87 o 4 9 1 2389.58 2313.35 100.62 o 5 9 1 1794.02 1886.91 107.95 o -5 10 1 3840.75 3770.36 141.49 o -4 10 1 32.94 -51.15 51.15 o -3 10 1 2169.88 2090.20 90.40 o -2 10 1 84.09 58.61 43.13 o -1 10 1 3442.11 3682.28 99.40 o 0 10 1 9.68 58.32 23.64 o 1 10 1 3442.12 3042.79 93.96 o 2 10 1 84.09 83.77 41.66 o 3 10 1 2169.88 2418.66 97.55 o 4 10 1 32.94 73.32 50.26 o 5 10 1 3840.75 3837.72 142.64 o -4 11 1 1455.60 1445.41 96.25 o -3 11 1 2126.41 1954.67 94.53 o -2 11 1 417.99 317.61 34.41 o -1 11 1 287.97 234.68 25.68 o 0 11 1 6007.07 5991.74 91.60 o 1 11 1 287.98 325.28 23.07 o 2 11 1 417.99 430.66 43.40 o 3 11 1 2126.40 2080.93 93.89 o 4 11 1 1455.61 1663.61 95.16 o -4 12 1 611.89 684.16 61.69 o -3 12 1 241.99 272.69 36.38 o -2 12 1 226.96 197.32 22.43 o -1 12 1 2446.44 2414.90 92.72 o 0 12 1 884.73 867.62 46.19 o 1 12 1 2446.44 2375.69 90.55 o 2 12 1 226.97 133.41 52.69 o 3 12 1 241.99 208.85 29.44 o 4 12 1 611.89 667.97 61.44 o -3 13 1 1796.47 1974.65 97.29 o -2 13 1 1147.39 1237.77 79.07 o -1 13 1 964.08 1004.18 69.18 o 0 13 1 2448.06 2310.85 73.68 o 1 13 1 964.07 789.64 70.96 o 2 13 1 1147.39 1163.54 81.24 o 3 13 1 1796.47 1770.56 99.97 o -2 14 1 504.50 476.55 52.32 o -1 14 1 382.08 409.47 48.55 o 0 14 1 236.45 257.46 18.36 o 1 14 1 382.08 362.89 41.99 o 2 14 1 504.50 497.26 54.80 o -1 15 1 1202.79 1255.46 83.28 o 0 15 1 21.31 17.69 31.80 o 1 15 1 1202.79 1189.21 88.38 o 0 0 2 4537.73 4211.45 43.61 o 1 0 2 372.48 362.42 25.33 o 2 0 2 12346.88 11332.17 111.75 o 3 0 2 317.71 379.14 36.65 o 4 0 2 4138.77 4133.45 103.16 o 5 0 2 436.64 402.69 30.84 o 6 0 2 7.95 -53.70 53.70 o 0 1 2 291.32 310.20 18.51 o 1 1 2 7722.27 7316.07 78.31 o 2 1 2 3375.01 3070.27 65.35 o 3 1 2 2780.51 2743.74 75.12 o 4 1 2 962.45 827.75 58.93 o 5 1 2 2660.43 2632.25 99.33 o 6 1 2 590.84 433.25 42.19 o 0 2 2 13776.37 13356.83 87.98 o 1 2 2 2539.27 2806.54 53.77 o 2 2 2 2250.55 2732.92 67.92 o 3 2 2 1438.31 1508.90 62.76 o 4 2 2 814.49 648.53 62.68 o 5 2 2 1478.65 1409.76 80.57 o 6 2 2 2129.66 1879.88 105.62 o 0 3 2 934.15 1029.90 32.85 o 1 3 2 7618.71 7707.47 86.88 o 2 3 2 1310.34 1234.59 51.29 o 3 3 2 12685.87 12903.78 172.65 o 4 3 2 3192.73 3336.36 104.55 o 5 3 2 4503.18 4521.13 133.68 o 6 3 2 6.13 86.18 49.30 o 0 4 2 17012.45 16432.02 124.20 o 1 4 2 3714.05 3108.17 61.06 o 2 4 2 4163.05 4136.32 83.07 o 3 4 2 371.89 539.05 50.73 o 4 4 2 1442.73 1476.63 83.40 o 5 4 2 572.37 535.95 59.08 o 6 4 2 665.65 696.56 59.02 o 0 5 2 2660.81 2594.23 57.42 o 1 5 2 1344.88 1406.24 47.33 o 2 5 2 10300.33 10566.04 132.47 o 3 5 2 14362.46 14473.31 182.64 o 4 5 2 5352.60 5718.85 143.62 o 5 5 2 1026.14 1120.81 90.54 o 6 5 2 1258.61 1079.14 87.62 o 0 6 2 120.74 91.56 11.09 o 1 6 2 4321.64 3933.53 78.96 o 2 6 2 8373.05 8254.64 122.72 o 3 6 2 1889.30 2102.86 80.33 o 4 6 2 442.98 439.80 38.43 o 5 6 2 355.72 384.17 32.05 o 0 7 2 11028.97 11064.42 134.22 o 1 7 2 10554.47 10504.42 134.46 o 2 7 2 9574.04 9839.25 141.71 o 3 7 2 198.83 265.81 26.19 o 4 7 2 8012.29 8323.08 169.78 o 5 7 2 4171.38 4512.22 148.54 o 0 8 2 332.55 339.04 31.74 o 1 8 2 6882.04 6921.56 117.72 o 2 8 2 4678.93 4671.90 105.36 o 3 8 2 841.89 884.35 64.78 o 4 8 2 137.41 174.62 23.13 o 5 8 2 26.08 59.37 55.29 o 0 9 2 47.89 15.48 32.68 o 1 9 2 9777.17 9527.18 146.49 o 2 9 2 479.51 359.08 31.68 o 3 9 2 5324.45 4971.25 125.12 o 4 9 2 1097.98 1220.74 81.17 o 5 9 2 951.36 1051.26 89.00 o 0 10 2 349.03 371.77 38.43 o 1 10 2 1719.31 1910.52 77.55 o 2 10 2 998.91 1085.99 67.40 o 3 10 2 300.98 297.63 34.03 o 4 10 2 422.86 400.31 46.20 o 0 11 2 2.92 -9.94 36.18 o 1 11 2 3307.97 3246.45 100.11 o 2 11 2 1118.65 1006.01 66.26 o 3 11 2 1997.86 1817.64 89.73 o 4 11 2 2766.89 2965.13 121.26 o 0 12 2 9992.54 9777.94 176.86 o 1 12 2 6.04 -2.87 40.83 o 2 12 2 257.28 250.65 22.17 o 3 12 2 794.59 890.96 74.20 o 4 12 2 1086.49 1227.33 90.09 o 0 13 2 1291.37 1286.16 76.98 o 1 13 2 1879.92 1746.96 91.96 o 2 13 2 799.72 696.87 68.72 o 3 13 2 1310.07 1251.52 89.66 o 0 14 2 12.43 69.11 44.27 o 1 14 2 239.09 248.41 31.09 o 2 14 2 798.07 939.00 79.23 o 0 15 2 6.12 91.79 36.31 o 1 15 2 2191.30 2193.01 109.39 o 1 0 3 6806.18 6661.46 74.06 o 2 0 3 45.25 79.82 27.71 o 3 0 3 6.09 19.30 32.04 o 4 0 3 3.17 17.39 38.92 o 5 0 3 1520.87 1530.47 79.56 o 6 0 3 2.65 82.11 46.95 o 0 1 3 6392.61 6832.42 68.46 o 1 1 3 8304.85 8062.38 89.41 o 2 1 3 3040.36 3631.65 72.65 o 3 1 3 12759.15 12372.01 151.54 o 4 1 3 7242.47 6918.19 136.26 o 5 1 3 862.73 808.48 65.73 o 6 1 3 1394.55 1399.35 84.70 o 0 2 3 2441.22 2339.78 45.71 o 1 2 3 37233.44 38000.34 201.70 o 2 2 3 3034.13 3103.37 73.59 o 3 2 3 5285.76 5474.73 111.17 o 4 2 3 72.59 93.07 43.51 o 5 2 3 358.44 384.18 27.97 o 6 2 3 620.28 553.27 59.65 o 0 3 3 25272.29 25771.53 151.30 o 1 3 3 8822.46 8657.17 98.53 o 2 3 3 7106.53 7260.37 110.24 o 3 3 3 8771.66 9054.84 148.81 o 4 3 3 227.76 321.51 34.41 o 5 3 3 3724.04 3737.28 125.51 o 6 3 3 2574.46 1948.50 109.94 o 0 4 3 3070.41 2708.30 56.56 o 1 4 3 581.45 492.21 31.19 o 2 4 3 4617.47 4484.51 90.05 o 3 4 3 5800.63 6131.49 126.52 o 4 4 3 152.16 170.23 24.66 o 5 4 3 611.35 587.78 50.29 o 6 4 3 305.85 354.64 29.88 o 0 5 3 1048.68 1002.83 40.03 o 1 5 3 936.78 991.58 44.23 o 2 5 3 6555.83 6269.59 108.10 o 3 5 3 1570.22 1549.05 74.81 o 4 5 3 10276.77 10219.37 192.08 o 5 5 3 804.60 888.65 82.87 o 6 5 3 1528.29 1523.82 110.15 o 0 6 3 34636.68 34054.57 223.30 o 1 6 3 3211.60 3180.56 73.73 o 2 6 3 14126.03 13744.61 163.01 o 3 6 3 688.69 689.76 59.55 o 4 6 3 1930.29 1914.96 92.05 o 5 6 3 9.21 58.22 58.79 o 0 7 3 1739.04 1776.42 57.68 o 1 7 3 3335.10 3551.00 82.73 o 2 7 3 4922.82 5089.85 107.42 o 3 7 3 12.84 54.34 40.07 o 4 7 3 1998.91 2048.35 97.09 o 5 7 3 2685.07 2738.60 127.84 o 0 8 3 14702.04 14589.54 167.38 o 1 8 3 9096.19 9253.28 139.47 o 2 8 3 3240.70 3030.15 91.47 o 3 8 3 3476.55 3044.76 97.46 o 4 8 3 609.93 584.34 52.58 o 5 8 3 1239.22 1225.77 91.44 o 0 9 3 3699.67 3788.41 95.76 o 1 9 3 3518.48 3363.82 94.70 o 2 9 3 3716.77 3381.09 100.70 o 3 9 3 4313.43 4112.98 116.27 o 4 9 3 2843.28 2686.41 112.48 o 5 9 3 2520.96 2551.61 123.59 o 0 10 3 3486.19 3548.49 97.93 o 1 10 3 2081.03 2201.44 81.16 o 2 10 3 1894.70 1834.45 82.09 o 3 10 3 3393.30 3178.35 111.34 o 4 10 3 281.18 270.98 28.93 o 0 11 3 27.13 63.64 38.98 o 1 11 3 971.52 1091.41 63.83 o 2 11 3 4058.82 4305.08 121.53 o 3 11 3 711.82 712.31 65.21 o 4 11 3 41.31 -11.72 56.31 o 0 12 3 14.18 -37.71 37.71 o 1 12 3 1846.18 1680.64 83.60 o 2 12 3 112.45 84.92 45.29 o 3 12 3 484.40 463.80 44.29 o 4 12 3 213.51 172.33 64.16 o 0 13 3 323.35 338.73 32.81 o 1 13 3 566.43 479.27 50.35 o 2 13 3 915.33 911.91 71.47 o 3 13 3 780.34 760.95 69.16 o 0 14 3 56.78 28.16 47.46 o 1 14 3 604.61 624.07 53.98 o 2 14 3 356.65 403.72 41.93 o 0 15 3 2342.17 2331.75 109.59 o 1 15 3 530.98 497.71 57.04 o 0 0 4 373.18 625.67 32.66 o 1 0 4 22.21 41.02 24.84 o 2 0 4 3655.86 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