#------------------------------------------------------------------------------ #$Date: 2013-10-24 17:51:33 +0300 (Thu, 24 Oct 2013) $ #$Revision: 89414 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/83/2238314.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_2238314_Fobs loop_ _publ_author_name 'Badri, Abdessalem' 'Hidouri, Mourad' 'Ben Amara, Mongi' _publ_section_title ; RbCuFe(PO~4~)~2~ ; _journal_coeditor_code BR2226 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i52 _journal_volume 69 _journal_year 2013 _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 115.470 _cell_angle_gamma 90.000 _cell_length_a 8.0540 _cell_length_b 9.9060 _cell_length_c 9.1400 _exptl_crystal_F_000 744.00 _reflns_d_resolution_high 0.7843 _[local]_cod_data_source_file br2226Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' rbcufe_n in P 21/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 391.78 _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 4802.16 4933.94 77.49 o 4 0 0 10304.22 11129.16 166.23 o 6 0 0 516.29 451.61 42.00 o 8 0 0 4930.24 4774.65 153.53 o 1 1 0 500.05 492.41 9.72 o 2 1 0 4307.01 4748.30 158.45 o 3 1 0 2835.47 2608.10 48.26 o 4 1 0 2810.43 2783.45 58.58 o 5 1 0 10186.87 10858.40 151.50 o 6 1 0 370.41 347.93 23.17 o 7 1 0 2807.73 2683.31 115.25 o 8 1 0 46.03 58.70 31.98 o 9 1 0 0.88 13.62 35.08 o 0 2 0 0.86 136.69 12.41 o 1 2 0 399.40 391.07 16.20 o 2 2 0 1412.27 1627.45 44.31 o 3 2 0 120.16 108.96 12.18 o 4 2 0 166.95 115.46 20.05 o 5 2 0 16941.12 18819.67 241.53 o 6 2 0 334.61 379.47 37.41 o 7 2 0 1803.97 1831.22 85.57 o 8 2 0 153.47 182.70 20.57 o 9 2 0 10161.68 10049.90 228.00 o 1 3 0 268.45 310.77 16.91 o 2 3 0 1993.71 2336.15 56.19 o 3 3 0 6860.99 7143.23 115.25 o 4 3 0 2315.58 2176.45 73.20 o 5 3 0 3201.15 3015.08 91.97 o 6 3 0 7313.36 7072.03 152.20 o 7 3 0 2337.92 2336.19 97.42 o 8 3 0 258.40 256.57 32.55 o 9 3 0 174.40 242.07 23.24 o 0 4 0 69967.65 53224.29 533.76 o 1 4 0 2.36 35.01 5.51 o 2 4 0 11433.61 10081.91 135.42 o 3 4 0 1673.76 1950.95 61.87 o 4 4 0 4327.93 4771.07 106.67 o 5 4 0 419.54 275.77 27.51 o 6 4 0 524.24 401.35 35.43 o 7 4 0 443.82 570.62 52.88 o 8 4 0 4389.82 5068.08 152.02 o 1 5 0 439.23 454.60 44.67 o 2 5 0 1641.02 1595.30 55.02 o 3 5 0 6595.34 6903.39 126.20 o 4 5 0 4436.72 4700.25 112.17 o 5 5 0 3342.46 3742.26 106.20 o 6 5 0 1618.47 1715.53 80.81 o 7 5 0 809.31 736.12 59.84 o 8 5 0 15.83 11.55 40.53 o 0 6 0 26.80 41.74 13.52 o 1 6 0 398.49 458.08 73.21 o 2 6 0 1036.31 1248.35 55.34 o 3 6 0 101.32 133.20 16.31 o 4 6 0 2448.17 2059.13 79.37 o 5 6 0 4427.88 4225.00 117.25 o 6 6 0 35.01 17.39 14.26 o 7 6 0 667.67 790.32 59.62 o 8 6 0 62.78 76.26 49.32 o 1 7 0 274.53 270.95 25.05 o 2 7 0 4111.03 4142.38 105.89 o 3 7 0 82.57 64.94 11.07 o 4 7 0 1406.74 1269.00 67.10 o 5 7 0 5993.43 5843.51 146.03 o 6 7 0 3777.65 3401.98 115.39 o 7 7 0 1480.20 1543.11 89.42 o 0 8 0 40243.88 29888.20 465.63 o 1 8 0 731.56 849.47 47.35 o 2 8 0 5743.77 5559.03 132.28 o 3 8 0 2265.08 2486.66 91.11 o 4 8 0 872.69 1016.95 64.37 o 5 8 0 10.71 71.15 14.94 o 6 8 0 54.49 54.58 32.75 o 7 8 0 21.36 81.27 45.97 o 1 9 0 744.72 766.96 42.67 o 2 9 0 1068.76 857.87 61.74 o 3 9 0 6854.63 7713.06 174.32 o 4 9 0 3027.22 3232.87 117.67 o 5 9 0 4005.56 4913.62 147.48 o 6 9 0 42.86 78.76 40.83 o 0 10 0 37.74 -22.20 56.60 o 1 10 0 378.23 462.59 29.42 o 2 10 0 1074.77 1198.26 77.84 o 3 10 0 1788.36 1492.12 86.27 o 4 10 0 608.31 438.64 44.65 o 5 10 0 406.65 434.50 49.16 o 1 11 0 186.64 161.04 55.00 o 2 11 0 266.12 240.30 34.29 o 3 11 0 781.21 826.50 75.09 o 4 11 0 314.05 306.12 26.06 o 0 12 0 4937.08 5195.72 221.50 o 1 12 0 152.63 151.70 42.43 o 2 12 0 3965.08 3950.75 154.15 o -9 0 1 84.79 111.29 21.60 o -7 0 1 3781.69 3718.63 124.24 o -5 0 1 4809.71 5265.89 125.71 o -3 0 1 676.52 728.45 41.49 o -1 0 1 2463.98 2077.61 29.48 o 1 0 1 102.46 113.20 7.22 o 3 0 1 29618.08 32799.98 292.24 o 5 0 1 9671.71 10601.61 181.51 o 7 0 1 14024.97 13723.09 249.77 o -9 1 1 1307.94 1259.89 66.30 o -8 1 1 2587.14 2485.29 176.59 o -7 1 1 1604.86 1392.32 57.48 o -6 1 1 2030.23 2132.65 119.86 o -5 1 1 3877.59 3913.01 226.70 o -4 1 1 1347.04 1396.26 43.81 o -3 1 1 8365.44 8795.40 442.23 o -2 1 1 917.52 925.64 32.21 o -1 1 1 49.46 51.21 3.44 o 0 1 1 922.38 882.98 19.64 o 1 1 1 4557.43 4781.86 101.19 o 2 1 1 3555.36 3232.29 93.51 o 3 1 1 9396.03 9113.59 96.54 o 4 1 1 1827.96 1758.88 57.98 o 5 1 1 6196.72 6531.82 99.98 o 6 1 1 211.75 206.97 14.93 o 7 1 1 495.55 548.13 35.91 o 8 1 1 1050.98 1039.07 147.38 o -9 2 1 415.19 342.26 36.90 o -8 2 1 1598.72 1485.18 82.69 o -7 2 1 20.57 31.41 36.63 o -6 2 1 5166.71 4994.32 127.40 o -5 2 1 1761.89 1907.35 74.87 o -4 2 1 21526.22 23761.92 261.51 o -3 2 1 527.53 700.17 39.31 o -2 2 1 153492.47 125309.22 740.77 o -1 2 1 1445.67 1404.24 34.42 o 0 2 1 243.87 287.29 13.41 o 1 2 1 2579.64 2682.86 42.20 o 2 2 1 6852.44 7401.57 103.03 o 3 2 1 2144.33 2323.07 64.82 o 4 2 1 508.00 598.32 41.67 o 5 2 1 104.26 165.82 17.55 o 6 2 1 7503.20 7833.64 163.56 o 7 2 1 584.69 566.88 55.97 o 8 2 1 255.22 220.26 21.93 o -9 3 1 1520.25 1198.97 85.24 o -8 3 1 1406.83 1466.63 86.26 o -7 3 1 1909.79 1925.23 88.14 o -6 3 1 3741.07 4013.23 111.94 o -5 3 1 5741.92 6402.55 132.75 o -4 3 1 6095.37 6764.82 125.85 o -3 3 1 99.73 91.66 12.59 o -2 3 1 11.65 23.60 16.15 o -1 3 1 730.86 822.96 29.03 o 0 3 1 4223.58 3791.24 150.46 o 1 3 1 3818.57 3520.46 50.49 o 2 3 1 5975.69 5975.06 96.87 o 3 3 1 18316.38 19781.97 215.91 o 4 3 1 2026.51 2080.20 73.43 o 5 3 1 83.39 40.90 30.52 o 6 3 1 482.74 428.29 38.89 o 7 3 1 90.99 39.65 35.27 o 8 3 1 385.09 411.95 42.70 o -9 4 1 34.35 37.89 53.10 o -8 4 1 291.43 246.50 20.94 o -7 4 1 2601.89 2349.28 98.96 o -6 4 1 638.15 418.56 37.89 o -5 4 1 63.99 110.10 14.08 o -4 4 1 1043.58 1176.81 54.93 o -3 4 1 393.85 390.83 31.79 o -2 4 1 186.61 280.99 21.76 o -1 4 1 19.43 54.71 28.27 o 0 4 1 50.73 50.69 5.57 o 1 4 1 6838.36 6792.39 305.04 o 2 4 1 1165.58 1143.05 46.40 o 3 4 1 24319.50 24908.42 260.64 o 4 4 1 97.67 136.59 11.37 o 5 4 1 3703.98 3787.13 106.64 o 6 4 1 599.12 715.70 56.72 o 7 4 1 15238.01 15724.33 263.82 o 8 4 1 211.19 119.82 19.97 o -8 5 1 6646.59 5820.91 165.94 o -7 5 1 5107.95 4587.22 136.88 o -6 5 1 105.91 128.06 15.81 o -5 5 1 654.83 563.61 48.27 o -4 5 1 784.61 821.42 50.97 o -3 5 1 100.50 116.14 12.27 o -2 5 1 1138.24 1293.84 49.15 o -1 5 1 1038.23 972.56 36.96 o 0 5 1 1281.40 1256.53 40.47 o 1 5 1 3106.84 3031.73 56.88 o 2 5 1 10543.86 9652.73 146.20 o 3 5 1 11555.45 10884.73 168.14 o 4 5 1 2006.69 1938.22 74.33 o 5 5 1 3326.62 3371.61 104.88 o 6 5 1 1695.23 1710.75 79.79 o 7 5 1 233.87 277.47 23.94 o 8 5 1 176.23 122.49 20.67 o -8 6 1 482.45 416.97 45.40 o -7 6 1 2.90 20.63 36.70 o -6 6 1 1036.98 1029.21 63.44 o -5 6 1 122.30 121.04 14.23 o -4 6 1 7492.27 7130.23 142.20 o -3 6 1 234.86 123.70 13.51 o -2 6 1 60541.27 57304.79 464.02 o -1 6 1 111.80 157.28 12.25 o 0 6 1 9849.87 9181.42 203.01 o 1 6 1 2155.48 2219.20 137.63 o 2 6 1 4968.52 5354.01 113.24 o 3 6 1 154.96 302.06 28.01 o 4 6 1 299.33 295.03 29.95 o 5 6 1 69.69 170.83 15.29 o 6 6 1 4105.06 4333.53 128.58 o 7 6 1 1093.15 1028.77 76.93 o -8 7 1 156.32 185.05 20.92 o -7 7 1 3728.80 4265.74 133.53 o -6 7 1 4143.89 4343.83 129.69 o -5 7 1 3436.15 3941.45 117.15 o -4 7 1 197.97 142.22 13.88 o -3 7 1 8126.15 7449.28 146.45 o -2 7 1 940.58 935.95 52.18 o -1 7 1 96.01 103.51 23.04 o 0 7 1 1379.75 1304.11 52.50 o 1 7 1 8673.71 8532.40 439.84 o 2 7 1 1860.49 1936.93 73.94 o 3 7 1 4160.30 4329.63 115.98 o 4 7 1 417.84 478.44 40.95 o 5 7 1 56.90 -35.86 35.86 o 6 7 1 168.36 133.78 17.72 o 7 7 1 727.77 605.42 50.49 o -7 8 1 669.66 535.57 48.46 o -6 8 1 129.29 64.66 15.90 o -5 8 1 56.77 28.97 40.58 o -4 8 1 1993.04 2406.61 89.50 o -3 8 1 560.20 523.79 48.71 o -2 8 1 87.20 95.31 13.13 o -1 8 1 206.00 257.42 22.33 o 0 8 1 414.35 433.32 30.64 o 1 8 1 1050.24 1005.50 44.76 o 2 8 1 1101.70 942.70 60.93 o 3 8 1 2517.40 2474.27 93.16 o 4 8 1 293.36 306.69 37.42 o 5 8 1 1177.62 1272.84 79.52 o 6 8 1 1009.73 1389.21 85.96 o -6 9 1 73.31 71.95 40.37 o -5 9 1 111.75 21.79 43.58 o -4 9 1 598.40 576.07 57.59 o -3 9 1 40.30 54.55 32.24 o -2 9 1 1029.35 1271.81 71.10 o -1 9 1 1491.50 1517.21 127.47 o 0 9 1 1570.98 1687.72 71.00 o 1 9 1 1836.03 1816.03 63.83 o 2 9 1 4103.98 4055.90 122.13 o 3 9 1 2973.60 2919.86 107.72 o 4 9 1 1792.69 1610.47 88.62 o 5 9 1 3113.01 3363.49 126.65 o 6 9 1 166.56 294.57 32.10 o -5 10 1 273.33 290.66 38.39 o -4 10 1 4337.76 4164.76 141.47 o -3 10 1 92.75 22.33 36.46 o -2 10 1 10581.31 11245.83 224.07 o -1 10 1 533.31 519.67 41.98 o 0 10 1 2541.67 2541.93 232.86 o 1 10 1 4747.16 4675.37 202.08 o 2 10 1 942.01 870.17 66.34 o 3 10 1 228.19 18.86 47.87 o 4 10 1 705.33 1005.96 78.43 o 5 10 1 191.18 178.90 21.25 o -4 11 1 157.54 51.14 51.97 o -3 11 1 495.75 409.19 36.75 o -2 11 1 155.56 46.40 49.37 o -1 11 1 270.25 261.52 20.58 o 0 11 1 1136.39 1172.72 75.57 o 1 11 1 6036.38 6368.02 183.46 o 2 11 1 721.58 747.76 65.95 o 3 11 1 770.14 1159.93 86.77 o 4 11 1 1161.29 1352.63 99.71 o -3 12 1 527.17 449.56 38.57 o -2 12 1 75.13 0.00 57.22 o -1 12 1 4.89 -6.37 49.08 o 0 12 1 42.66 -1.94 79.21 o 1 12 1 1090.75 1095.39 72.35 o 2 12 1 56.38 -50.81 50.81 o -8 0 2 2533.75 2472.53 107.50 o -6 0 2 33947.72 35356.36 412.53 o -4 0 2 73267.65 57896.41 550.09 o -2 0 2 114.88 146.79 12.70 o 0 0 2 57.05 72.67 5.17 o 2 0 2 829.95 1204.68 44.88 o 4 0 2 3478.21 3878.04 100.82 o 6 0 2 22.39 59.70 36.23 o 8 0 2 3846.99 3757.04 140.77 o -9 1 2 2096.98 2116.76 78.97 o -8 1 2 2560.87 2667.69 128.91 o -7 1 2 3068.24 3199.48 144.95 o -6 1 2 903.69 937.96 59.34 o -5 1 2 4609.74 4472.80 85.85 o -4 1 2 791.81 870.64 36.84 o -3 1 2 563.60 624.02 62.58 o -2 1 2 3394.45 3358.57 68.30 o -1 1 2 6543.04 7322.02 157.50 o 0 1 2 6869.13 7657.25 293.43 o 1 1 2 36820.90 43646.00 2387.93 o 2 1 2 884.27 862.51 27.52 o 3 1 2 607.40 592.23 28.39 o 4 1 2 647.23 638.42 33.98 o 5 1 2 3187.57 3148.57 111.78 o 6 1 2 4164.47 4287.58 185.60 o 7 1 2 7.89 -31.11 31.11 o 8 1 2 1087.22 1110.17 61.01 o -9 2 2 38.58 64.17 46.27 o -8 2 2 116.41 123.54 19.81 o -7 2 2 470.36 529.64 47.29 o -6 2 2 819.71 905.98 62.94 o -5 2 2 413.74 390.62 35.08 o -4 2 2 48.50 64.68 10.65 o -3 2 2 51.21 38.41 10.14 o -2 2 2 421.73 408.47 38.64 o -1 2 2 25831.06 29218.47 5760.35 o 0 2 2 0.70 -11.51 11.51 o 1 2 2 30742.96 32853.98 3713.32 o 2 2 2 145.48 176.28 16.96 o 3 2 2 12648.18 13942.50 178.85 o 4 2 2 947.64 1072.61 56.47 o 5 2 2 22212.72 23453.19 292.43 o 6 2 2 4.99 -35.69 35.69 o 7 2 2 741.93 683.40 63.84 o 8 2 2 75.56 56.22 48.53 o -9 3 2 1020.48 844.03 75.82 o -8 3 2 47.55 47.09 16.39 o -7 3 2 1184.78 1205.23 72.06 o -6 3 2 2935.33 3333.80 107.84 o -5 3 2 1432.47 1406.88 65.55 o -4 3 2 3.54 -6.46 28.15 o -3 3 2 620.49 894.59 50.52 o -2 3 2 1269.49 897.29 52.41 o -1 3 2 2881.76 2560.92 47.18 o 0 3 2 26464.94 24624.24 6080.68 o 1 3 2 10702.18 9851.12 763.76 o 2 3 2 1118.92 1067.99 46.22 o 3 3 2 7262.26 7798.34 132.99 o 4 3 2 1629.37 1536.56 67.02 o 5 3 2 82.90 97.44 14.76 o 6 3 2 1905.03 1885.08 82.77 o 7 3 2 60.22 63.39 43.14 o 8 3 2 1088.81 1207.24 87.08 o -9 4 2 130.23 254.14 22.54 o -8 4 2 1311.92 1243.69 78.82 o -7 4 2 20.25 45.64 14.43 o -6 4 2 11557.03 11469.52 205.01 o -5 4 2 43.44 7.66 30.97 o -4 4 2 37111.58 38713.03 387.72 o -3 4 2 15.25 19.95 9.98 o -2 4 2 3071.63 3065.42 92.58 o -1 4 2 477.47 397.86 23.06 o 0 4 2 14689.93 13874.49 2295.90 o 1 4 2 349.64 421.39 53.71 o 2 4 2 8963.52 8852.67 137.35 o 3 4 2 117.82 39.90 27.36 o 4 4 2 8020.28 8641.18 157.25 o 5 4 2 697.63 730.28 54.49 o 6 4 2 16.76 -37.36 37.36 o 7 4 2 529.94 417.61 40.22 o -9 5 2 926.07 974.92 81.46 o -8 5 2 2750.86 2706.63 113.81 o -7 5 2 1926.73 2330.16 98.86 o -6 5 2 901.86 872.24 56.27 o -5 5 2 6355.63 6460.84 145.35 o -4 5 2 41.29 11.88 27.19 o -3 5 2 3219.93 3422.92 95.60 o -2 5 2 1747.76 1648.12 70.95 o -1 5 2 7314.52 6976.49 559.72 o 0 5 2 2298.82 2183.68 47.83 o 1 5 2 8029.14 7611.04 128.57 o 2 5 2 2298.33 2357.26 73.34 o 3 5 2 47.90 84.70 10.84 o 4 5 2 839.32 846.87 54.39 o 5 5 2 3555.50 3253.73 107.71 o 6 5 2 755.42 863.93 61.19 o 7 5 2 829.21 735.37 70.99 o -8 6 2 23.83 82.74 17.78 o -7 6 2 415.06 520.47 44.62 o -6 6 2 160.86 263.98 25.80 o -5 6 2 560.22 489.30 45.87 o -4 6 2 85.47 40.33 33.06 o -3 6 2 8.66 2.33 24.37 o -2 6 2 163.21 235.63 28.61 o -1 6 2 3894.20 3199.33 68.80 o 0 6 2 0.93 24.86 17.52 o 1 6 2 10409.27 9087.30 112.68 o 2 6 2 10.55 -25.30 25.30 o 3 6 2 4475.03 4342.92 112.84 o 4 6 2 1046.17 1297.86 68.18 o 5 6 2 11896.17 11944.52 218.07 o 6 6 2 234.90 112.18 17.96 o 7 6 2 364.31 348.74 27.04 o -8 7 2 225.90 277.79 23.79 o -7 7 2 108.54 85.06 44.23 o -6 7 2 88.62 196.36 18.42 o -5 7 2 74.87 48.33 14.35 o -4 7 2 4192.23 4930.96 125.12 o -3 7 2 5470.43 5710.37 129.85 o -2 7 2 1244.41 1295.10 61.44 o -1 7 2 6263.05 5889.18 124.42 o 0 7 2 6580.74 5888.69 98.35 o 1 7 2 9678.75 8283.41 471.73 o 2 7 2 260.14 306.86 27.42 o 3 7 2 4571.10 4666.15 123.20 o 4 7 2 276.67 401.85 36.49 o 5 7 2 139.63 226.33 27.67 o 6 7 2 409.30 363.01 29.87 o -7 8 2 92.28 67.38 18.97 o -6 8 2 5352.05 5186.50 147.59 o -5 8 2 2868.41 2182.87 96.14 o -4 8 2 25059.56 24366.29 320.84 o -3 8 2 347.42 444.34 44.37 o -2 8 2 1035.32 1179.47 65.43 o -1 8 2 5845.21 5399.70 199.67 o 0 8 2 1328.82 1283.08 87.91 o 1 8 2 455.61 374.31 24.84 o 2 8 2 10.92 52.72 28.97 o 3 8 2 1070.23 832.49 59.33 o 4 8 2 2525.02 2835.00 106.60 o 5 8 2 194.28 172.76 30.99 o 6 8 2 395.22 436.83 43.56 o -7 9 2 91.07 249.89 22.68 o -6 9 2 201.64 171.84 20.07 o -5 9 2 1741.28 1639.75 87.45 o -4 9 2 1513.10 1393.08 74.95 o -3 9 2 2239.81 2261.70 91.09 o -2 9 2 1484.36 1382.75 75.53 o -1 9 2 5029.01 4810.08 464.67 o 0 9 2 537.16 483.07 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