#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/27/2012739.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_2012739_Fobs loop_ _publ_author_name 'Bennazha, J.' 'El-Maadi, A.' 'Boukhari, Ali' 'Holt, Elizabeth M.' _publ_section_title ; NaMn~6~(P~2~O~7~)~2~(P~3~O~10~) and KCd~6~(P~2~O~7~)~2~(P~3~O~10~) ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first i76 _journal_page_last i78 _journal_volume 58 _journal_year 2002 _space_group_IT_number 11 _symmetry_space_group_name_Hall '-P 2yb' _symmetry_space_group_name_H-M 'P 1 21/m 1' _cell_angle_alpha 90.000 _cell_angle_beta 107.110 _cell_angle_gamma 90.000 _cell_length_a 5.4790 _cell_length_b 27.1120 _cell_length_c 6.7690 _exptl_crystal_F_000 1208.00 _reflns_d_resolution_high 0.7098 _[local]_cod_data_source_file br1364IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' c:\xscans\AICHA44 in P2(1)/m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 372.95 _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+1/2, -z' '-x, -y, -z' 'x, -y-1/2, z' 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 1 0 0 24814.21 23192.12 147.29 o 2 0 0 68825.73 60005.10 517.85 o 3 0 0 82369.19 73784.85 696.00 o 4 0 0 716.75 596.11 35.92 o 5 0 0 84.17 72.70 32.30 o 6 0 0 660.37 642.18 50.92 o 7 0 0 1932.02 1921.13 94.13 o 1 1 0 2672.47 2550.35 37.39 o 2 1 0 22502.29 19659.21 564.85 o 3 1 0 25826.37 22855.13 235.86 o 4 1 0 3463.82 3156.71 138.17 o 5 1 0 866.95 852.03 35.48 o 6 1 0 3288.40 3042.58 104.47 o 7 1 0 4354.22 4234.51 112.96 o 1 2 0 0.08 22.49 21.67 o 2 2 0 27296.42 26066.60 328.15 o 3 2 0 4928.10 4705.98 147.80 o 4 2 0 399.54 375.05 35.63 o 5 2 0 17974.94 16179.03 384.64 o 6 2 0 4923.07 4346.74 150.83 o 7 2 0 15.37 -31.53 43.74 o 1 3 0 7683.69 8434.13 552.92 o 2 3 0 521.77 525.27 27.88 o 3 3 0 117.79 123.42 23.05 o 4 3 0 62.84 119.68 29.05 o 5 3 0 954.64 944.85 53.22 o 6 3 0 1122.10 1074.84 62.62 o 7 3 0 2012.30 1910.32 91.93 o 0 4 0 3037.29 3862.31 94.14 o 1 4 0 1479.26 1624.88 117.88 o 2 4 0 3053.47 3014.46 117.51 o 3 4 0 0.23 43.90 22.19 o 4 4 0 567.15 559.12 42.04 o 5 4 0 1817.76 1811.20 76.33 o 6 4 0 1011.92 970.33 62.98 o 7 4 0 4433.24 4418.64 167.68 o 1 5 0 3844.84 4334.66 246.34 o 2 5 0 5867.79 6204.60 182.33 o 3 5 0 9493.43 9541.41 243.31 o 4 5 0 6733.81 6518.84 224.16 o 5 5 0 8597.46 8462.34 285.21 o 6 5 0 2496.67 2308.24 93.33 o 7 5 0 7312.04 8113.97 344.44 o 0 6 0 3.73 132.52 21.24 o 1 6 0 12753.54 14753.68 400.60 o 2 6 0 19319.42 22289.34 383.16 o 3 6 0 531.91 571.59 40.02 o 4 6 0 9017.59 8401.92 271.18 o 5 6 0 13659.01 13113.49 371.90 o 6 6 0 4235.53 4043.00 149.40 o 7 6 0 2538.03 2727.94 116.19 o 2 7 0 131145.55 159178.70 1434.74 o 3 7 0 5574.86 5747.41 203.21 o 4 7 0 7170.73 7329.26 253.89 o 5 7 0 427.46 462.30 50.78 o 6 7 0 22.84 72.07 40.19 o 7 7 0 433.96 446.60 54.65 o 0 8 0 16051.45 18737.27 306.21 o 1 8 0 42980.68 55312.66 3783.33 o 2 8 0 3098.43 3563.05 162.88 o 3 8 0 19984.19 21260.75 437.84 o 4 8 0 7526.71 7089.88 277.73 o 5 8 0 1706.47 1696.87 78.51 o 6 8 0 1041.62 950.12 67.76 o 7 8 0 38.87 33.85 46.93 o 1 9 0 13886.54 16802.39 908.69 o 2 9 0 97.78 188.53 35.97 o 3 9 0 27231.79 28887.73 543.27 o 4 9 0 9820.39 9385.73 318.62 o 5 9 0 214.13 301.96 44.65 o 6 9 0 8263.30 8409.54 346.69 o 7 9 0 5378.47 5492.46 202.86 o 0 10 0 2566.98 2804.05 129.58 o 1 10 0 4321.01 4785.70 118.20 o 2 10 0 1996.36 2252.95 87.57 o 3 10 0 535.65 567.83 48.97 o 4 10 0 289.35 235.86 49.32 o 5 10 0 588.55 580.46 58.55 o 6 10 0 3498.29 3257.74 127.13 o 7 10 0 1897.40 1776.40 98.00 o 1 11 0 1695.71 1842.13 49.53 o 2 11 0 15.74 86.60 43.74 o 3 11 0 2334.86 2247.49 88.18 o 4 11 0 396.99 445.92 53.03 o 5 11 0 148.40 163.63 43.00 o 6 11 0 5507.64 4956.02 187.10 o 7 11 0 138.98 51.04 56.35 o 0 12 0 855.44 1013.91 48.15 o 1 12 0 179.48 254.99 23.21 o 2 12 0 337.48 313.15 46.79 o 3 12 0 4300.57 4599.19 220.57 o 4 12 0 3399.39 3338.83 124.16 o 5 12 0 3820.40 3475.84 145.15 o 6 12 0 8252.31 7737.50 346.96 o 1 13 0 11716.66 13812.89 437.75 o 2 13 0 311.56 386.31 49.09 o 3 13 0 11681.40 12356.73 370.31 o 4 13 0 22469.86 22129.98 553.03 o 5 13 0 3.03 18.02 44.78 o 6 13 0 9605.66 9487.59 395.19 o 1 14 0 23786.40 28260.82 618.91 o 2 14 0 40233.65 51979.38 809.48 o 3 14 0 14087.62 15546.80 439.00 o 4 14 0 1530.81 1653.35 77.86 o 5 14 0 63.73 43.48 48.63 o 6 14 0 3.47 15.17 52.56 o 1 15 0 18003.91 20072.76 593.68 o 2 15 0 40815.29 51763.48 838.77 o 3 15 0 6842.06 6664.18 292.81 o 4 15 0 3096.83 2923.18 122.59 o 5 15 0 2996.57 2917.32 120.80 o 6 15 0 592.59 546.24 70.62 o 0 16 0 327.36 46.38 66.52 o 1 16 0 513.59 569.15 31.81 o 2 16 0 21265.88 25847.37 567.60 o 3 16 0 565.63 773.81 63.97 o 4 16 0 12385.88 12643.81 436.25 o 5 16 0 15330.97 14646.07 499.51 o 6 16 0 566.84 481.90 68.64 o 1 17 0 2839.61 3183.13 170.11 o 2 17 0 58.42 73.65 52.23 o 3 17 0 709.74 708.19 66.46 o 4 17 0 5153.29 5222.81 197.04 o 5 17 0 45.91 174.97 46.77 o 6 17 0 366.50 365.43 63.33 o 0 18 0 48.34 53.44 40.46 o 1 18 0 314.45 399.37 30.87 o 2 18 0 2611.39 3016.30 113.97 o 3 18 0 15.44 87.08 49.27 o 4 18 0 557.08 525.81 67.33 o 5 18 0 3561.15 3525.29 150.88 o 6 18 0 79.07 59.96 55.35 o 1 19 0 1349.64 1431.65 123.57 o 2 19 0 428.37 506.25 57.95 o 3 19 0 1929.60 2008.56 94.27 o 4 19 0 1051.89 1071.58 76.90 o 5 19 0 6524.89 7109.87 238.97 o 6 19 0 57.09 -8.03 60.75 o 0 20 0 16062.03 16660.69 426.91 o 1 20 0 267.31 124.85 296.96 o 2 20 0 8068.34 10444.00 362.73 o 3 20 0 15718.96 18204.65 524.47 o 4 20 0 4941.89 5091.11 192.04 o 5 20 0 10505.32 10662.35 457.48 o 6 20 0 5349.64 4970.11 196.25 o 1 21 0 36608.88 38051.70 1047.67 o 2 21 0 7966.40 9377.56 357.82 o 3 21 0 12.84 -23.07 57.37 o 4 21 0 480.42 516.01 70.13 o 5 21 0 15.54 58.89 58.48 o 6 21 0 101.60 144.23 59.02 o 0 22 0 13218.31 14433.60 420.89 o 1 22 0 29833.96 31546.64 646.65 o 2 22 0 2586.02 2879.78 121.96 o 3 22 0 23839.86 27604.00 681.88 o 4 22 0 4816.18 5423.83 199.67 o 5 22 0 2394.60 2722.80 119.54 o 6 22 0 135.01 125.17 64.21 o 1 23 0 2671.90 9202.72 12853.52 o 2 23 0 3476.76 3647.36 143.65 o 3 23 0 18311.87 21346.85 585.26 o 4 23 0 3930.04 4516.27 172.09 o 5 23 0 2121.26 2306.51 111.88 o 0 24 0 1158.41 1178.31 78.71 o 1 24 0 504.04 348.78 1287.15 o 2 24 0 130.84 173.41 45.82 o 3 24 0 1361.64 1442.37 89.88 o 4 24 0 1164.04 1420.11 96.73 o 5 24 0 5535.56 6389.53 238.29 o 1 25 0 541.74 290.39 386.63 o 2 25 0 551.76 787.12 71.27 o 3 25 0 1174.21 1345.17 90.35 o 4 25 0 440.72 495.87 71.70 o 5 25 0 351.98 378.02 75.17 o 0 26 0 8443.95 8323.28 345.37 o 1 26 0 693.38 452.67 481.90 o 2 26 0 2280.98 2712.12 115.91 o 3 26 0 54.21 122.30 55.42 o 4 26 0 6344.91 6569.46 231.33 o 5 26 0 51.25 74.88 66.55 o 1 27 0 12341.91 12423.34 382.37 o 2 27 0 1930.85 2072.78 101.17 o 3 27 0 2767.32 2728.76 117.59 o 4 27 0 13337.51 15837.24 556.37 o 5 27 0 174.64 259.30 72.68 o 0 28 0 7020.89 6937.79 330.27 o 1 28 0 579.34 7172.42 5729.10 o 2 28 0 141.48 -105.51 105.51 o 3 28 0 266.84 354.70 61.23 o 4 28 0 355.30 484.52 69.82 o 5 28 0 1410.65 1477.37 99.80 o 1 29 0 12412.00 11486.28 402.71 o 2 29 0 23290.85 24806.25 707.27 o 3 29 0 787.36 892.35 72.99 o 4 29 0 9834.16 9582.62 454.17 o 0 30 0 1266.88 1298.05 85.73 o 1 30 0 915.69 237.24 1111.57 o 3 30 0 203.42 219.72 60.02 o 4 30 0 11104.57 11717.86 478.31 o 1 31 0 180.44 115.67 131.22 o 2 31 0 14.06 -165.13 165.13 o 3 31 0 1439.29 1444.43 97.64 o 4 31 0 8393.83 8583.04 292.42 o 0 32 0 202.24 158.55 57.84 o 1 32 0 122.74 -623.27 1537.64 o 2 32 0 743.07 695.85 84.37 o 3 32 0 25.57 32.21 61.03 o 4 32 0 217.42 242.67 72.02 o 1 33 0 4165.73 3695.33 109.43 o 2 33 0 66.44 -192.59 192.59 o 3 33 0 5835.13 6174.46 228.44 o 0 34 0 7499.05 6982.21 244.92 o 1 34 0 1198.24 914.28 99.18 o 2 34 0 5657.97 5242.34 208.23 o 3 34 0 4154.46 4048.73 181.24 o 1 35 0 38.06 681.04 474.99 o 2 35 0 323.95 -194.41 194.41 o 0 36 0 9460.50 8444.84 410.66 o 1 36 0 8062.48 7463.77 956.88 o 1 37 0 182.29 110.90 68.67 o 0 38 0 119.67 34.19 79.41 o -7 0 1 28076.66 28396.38 625.70 o -6 0 1 19005.61 18448.47 431.29 o -5 0 1 10447.78 9968.76 272.94 o -4 0 1 63939.02 57046.32 679.05 o -3 0 1 4845.66 4295.72 134.19 o -2 0 1 12.13 50.86 15.62 o -1 0 1 612.57 584.66 32.75 o 0 0 1 2676.06 2419.07 38.21 o 1 0 1 2352.26 2253.56 51.04 o 2 0 1 8125.81 6807.43 147.61 o 3 0 1 10355.06 8139.43 200.65 o 4 0 1 117.05 150.66 29.37 o 5 0 1 1710.65 1520.86 62.78 o 6 0 1 881.85 808.60 55.92 o 7 0 1 2491.56 2601.45 113.16 o -7 1 1 24.65 22.42 35.42 o -6 1 1 153.99 207.73 26.90 o -5 1 1 11676.72 10610.13 204.52 o -4 1 1 34742.43 30898.30 728.24 o -3 1 1 468.54 491.67 28.19 o -2 1 1 50101.72 47163.42 2263.61 o -1 1 1 11627.03 11138.95 365.58 o 0 1 1 2397.87 2190.70 55.21 o 1 1 1 24.39 65.50 9.81 o 2 1 1 710.18 674.17 19.62 o 3 1 1 13.10 110.85 65.42 o 4 1 1 828.99 738.36 42.51 o 5 1 1 13289.90 11765.65 229.02 o 6 1 1 890.88 783.83 36.98 o 7 1 1 441.02 545.73 84.14 o -7 2 1 69.73 111.48 43.41 o -6 2 1 1452.87 1480.35 67.55 o -5 2 1 2760.11 2727.78 99.72 o -4 2 1 159.81 127.04 30.30 o -3 2 1 900.19 739.16 34.44 o -2 2 1 34733.68 35529.97 387.08 o -1 2 1 2075.56 1916.98 115.13 o 1 2 1 12871.00 12127.44 948.40 o 2 2 1 8040.36 6841.58 173.43 o 3 2 1 8451.10 7571.58 206.33 o 4 2 1 1691.46 1743.74 70.87 o 5 2 1 6049.36 5209.53 218.95 o 6 2 1 1414.51 1308.37 69.46 o 7 2 1 412.54 388.74 56.30 o -7 3 1 2543.35 2542.55 108.67 o -6 3 1 5200.53 5074.34 229.55 o -5 3 1 2564.08 2365.09 90.33 o -4 3 1 5090.99 4742.46 175.99 o -3 3 1 394.85 368.66 27.07 o -2 3 1 20632.99 20858.53 291.29 o -1 3 1 135.35 220.04 74.10 o 0 3 1 34116.08 38766.32 849.74 o 1 3 1 46314.77 42218.13 7112.84 o 2 3 1 423.87 681.29 36.74 o 3 3 1 61835.05 56067.83 686.94 o 4 3 1 13220.33 11655.08 295.81 o 5 3 1 16578.79 14795.21 382.67 o 6 3 1 7500.83 6991.83 300.13 o 7 3 1 1648.11 1662.97 86.09 o -7 4 1 218.44 135.93 50.57 o -6 4 1 267.82 246.95 43.61 o -5 4 1 8464.89 7803.34 260.73 o -4 4 1 5456.33 5259.41 189.34 o -3 4 1 5258.80 5095.86 161.43 o -2 4 1 164.84 189.55 23.18 o -1 4 1 8731.89 8661.46 715.55 o 0 4 1 7116.62 8005.19 307.42 o 1 4 1 11044.70 12651.13 1356.55 o 2 4 1 71287.63 74511.23 869.67 o 3 4 1 1868.56 1886.55 74.50 o 4 4 1 22468.80 20394.63 424.87 o 5 4 1 5717.85 5479.38 237.54 o 6 4 1 4535.97 4018.84 156.62 o 7 4 1 3057.60 2983.12 123.82 o -7 5 1 1137.18 1246.64 71.85 o -6 5 1 0.23 -36.82 37.38 o -5 5 1 1044.13 1056.80 55.70 o -4 5 1 1055.07 1065.74 50.04 o -3 5 1 12859.12 12719.56 272.18 o -2 5 1 4621.05 4746.67 143.22 o -1 5 1 8407.68 8786.61 821.22 o 0 5 1 21357.23 25144.94 1597.78 o 1 5 1 29548.66 30800.31 4446.98 o 2 5 1 1076.63 1127.40 51.71 o 3 5 1 19680.22 20466.02 410.09 o 4 5 1 14226.25 13993.53 353.81 o 5 5 1 1132.75 1055.99 61.56 o 6 5 1 6026.83 5765.05 263.26 o 7 5 1 486.53 473.24 62.81 o -7 6 1 862.49 892.55 64.67 o -6 6 1 4888.24 4849.22 167.59 o -5 6 1 7795.38 7428.92 264.28 o -4 6 1 874.88 914.30 49.18 o -3 6 1 73604.53 79568.73 854.62 o -2 6 1 9761.31 10604.18 233.41 o -1 6 1 336.12 397.81 123.03 o 0 6 1 8095.48 9528.32 625.65 o 1 6 1 2227.29 2234.74 65.17 o 2 6 1 504.65 568.02 43.65 o 3 6 1 1497.12 1448.34 64.13 o 4 6 1 3697.09 4066.45 192.65 o 5 6 1 51.90 57.48 40.52 o 6 6 1 7570.23 7302.64 314.98 o -7 7 1 658.34 488.93 64.94 o -6 7 1 22158.64 21147.81 521.79 o -5 7 1 49798.66 49966.16 782.74 o -4 7 1 58.77 85.85 32.75 o -3 7 1 15913.93 16508.55 341.39 o -2 7 1 2603.01 2933.21 129.64 o -1 7 1 3410.43 3868.08 293.55 o 0 7 1 1748.75 1938.20 96.34 o 1 7 1 7102.07 7163.14 401.16 o 2 7 1 2941.58 3074.30 110.36 o 3 7 1 2900.86 2883.12 106.67 o 4 7 1 9969.28 8767.16 307.89 o 5 7 1 771.84 747.97 56.78 o 6 7 1 1237.85 1318.05 76.51 o -7 8 1 2103.04 2177.66 107.27 o -6 8 1 2430.68 2798.21 117.12 o -5 8 1 3730.14 3495.64 134.22 o -4 8 1 10237.59 10289.72 299.81 o -3 8 1 46876.61 51844.11 699.04 o -2 8 1 6597.70 7213.02 214.96 o -1 8 1 4989.25 5227.56 104.01 o 0 8 1 2923.76 3309.76 166.76 o 1 8 1 24.21 78.71 31.41 o 2 8 1 2556.16 2600.65 100.32 o 3 8 1 4743.69 4551.12 216.66 o 4 8 1 3909.70 3825.64 140.90 o 5 8 1 16.11 144.33 42.85 o 6 8 1 3618.74 3473.20 143.46 o -7 9 1 970.13 1044.26 76.06 o -6 9 1 41.81 32.47 42.70 o -5 9 1 7.71 31.08 38.15 o -4 9 1 7689.14 8060.64 266.39 o -3 9 1 7742.86 7423.39 243.24 o -2 9 1 5248.85 5410.12 198.32 o -1 9 1 27636.36 31077.00 306.66 o 0 9 1 4043.79 4042.60 102.29 o 1 9 1 324.98 343.49 42.38 o 2 9 1 29.62 60.41 38.83 o 3 9 1 17.61 86.20 42.54 o 4 9 1 14446.57 14241.37 413.93 o 5 9 1 925.43 1027.71 67.38 o 6 9 1 591.98 484.11 67.95 o -7 10 1 1667.65 1592.87 85.27 o -6 10 1 1386.81 1215.31 74.05 o -5 10 1 9642.81 9210.49 331.51 o -4 10 1 1415.08 1254.07 64.03 o -3 10 1 11527.40 12312.20 322.77 o -2 10 1 8836.47 9847.78 279.45 o -1 10 1 28812.18 32736.52 322.51 o 0 10 1 11351.25 12854.96 642.55 o 1 10 1 46335.71 52495.64 4347.02 o 2 10 1 83822.88 103972.69 1249.68 o 3 10 1 4676.60 4702.09 231.78 o 4 10 1 45894.45 45781.33 832.66 o 5 10 1 8701.21 9032.44 336.00 o 6 10 1 1724.42 1660.87 90.12 o -7 11 1 141.19 98.78 53.63 o -6 11 1 740.41 988.10 65.17 o -5 11 1 1857.13 1714.78 76.88 o -4 11 1 1150.77 1013.32 61.89 o -3 11 1 1542.29 1610.63 71.53 o -2 11 1 429.86 538.11 41.03 o -1 11 1 17563.65 21836.78 807.54 o 0 11 1 177.09 388.20 36.33 o 1 11 1 1404.89 1302.03 82.77 o 2 11 1 19467.46 24357.15 518.32 o 3 11 1 11804.33 11967.09 382.00 o 4 11 1 2494.17 2340.06 97.98 o 5 11 1 7307.71 6551.27 323.89 o 6 11 1 2315.26 2281.32 104.97 o -7 12 1 76.37 137.82 50.89 o -6 12 1 1188.41 1221.36 78.85 o -5 12 1 464.12 529.37 56.70 o -4 12 1 1666.29 1638.13 73.51 o -3 12 1 871.71 949.05 59.54 o -2 12 1 3129.26 3054.19 114.08 o -1 12 1 45852.81 57035.67 2407.68 o 0 12 1 7836.17 8613.53 395.32 o 1 12 1 18534.07 20560.35 620.45 o 2 12 1 31929.21 38689.66 688.05 o 3 12 1 3586.51 3974.04 147.05 o 4 12 1 11552.26 10564.78 386.42 o 5 12 1 16700.06 15721.52 497.78 o 6 12 1 234.21 238.60 56.32 o -7 13 1 38.92 55.65 57.37 o -6 13 1 4285.23 3994.60 147.18 o -5 13 1 3149.21 3071.57 123.98 o -4 13 1 34382.93 34938.66 675.70 o -3 13 1 550.73 600.13 53.12 o -2 13 1 7897.34 8642.76 283.23 o -1 13 1 18664.15 22622.71 420.77 o 0 13 1 4661.32 4745.21 252.37 o 1 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