#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2014414.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_2014414_Fobs loop_ _publ_author_name 'Hatert, Fr\'ed\'eric' _publ_section_title ; Na~1.50~Mn~2.48~Al~0.85~(PO~4~)~3~, a new synthetic alluaudite-type compound ; _journal_coeditor_code TA1500 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first i1 _journal_page_last i2 _journal_volume 62 _journal_year 2006 _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 114.621 _cell_angle_gamma 90.000 _cell_length_a 11.9816 _cell_length_b 12.5387 _cell_length_c 6.4407 _exptl_crystal_F_000 922.20 _reflns_d_resolution_high 0.7696 _[local]_cod_data_source_file ta1500Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' h037D in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 329.27 _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 4053.06 4023.64 119.13 o 4 0 0 92529.16 88950.38 665.54 o 6 0 0 1666.92 1760.80 59.56 o 8 0 0 28963.06 28259.08 415.13 o 10 0 0 1386.86 1621.00 68.68 o 12 0 0 3719.10 3795.11 129.46 o 14 0 0 2195.14 2273.17 116.09 o 1 1 0 1081.05 1072.91 16.94 o 3 1 0 17028.80 17353.75 229.75 o 5 1 0 15356.17 17049.62 228.83 o 7 1 0 10625.91 10769.65 241.90 o 9 1 0 294.85 414.99 50.14 o 11 1 0 3359.95 3369.90 124.30 o 13 1 0 2126.97 2237.09 77.78 o 0 2 0 11998.29 11684.36 176.26 o 2 2 0 1792.79 1801.52 55.92 o 4 2 0 9479.39 9621.48 240.08 o 6 2 0 269.32 364.07 36.47 o 8 2 0 248.08 271.08 38.29 o 10 2 0 504.88 533.04 48.62 o 12 2 0 1.98 110.62 74.15 o 14 2 0 1057.02 1105.59 97.86 o 1 3 0 31.37 48.75 14.28 o 3 3 0 5209.81 4835.66 184.16 o 5 3 0 11728.60 12342.00 285.67 o 7 3 0 16005.66 15909.79 323.35 o 9 3 0 3474.36 3448.66 158.64 o 11 3 0 11169.87 10906.98 217.59 o 13 3 0 1705.81 1825.83 99.07 o 0 4 0 1522.17 1548.68 50.45 o 2 4 0 108417.14 104347.17 732.40 o 4 4 0 3905.21 3888.71 171.40 o 6 4 0 53424.27 52965.55 571.33 o 8 4 0 6.87 13.98 31.00 o 10 4 0 6452.94 6409.26 182.95 o 12 4 0 2067.70 2023.37 109.40 o 1 5 0 61.51 136.11 15.88 o 3 5 0 19822.30 19951.66 347.05 o 5 5 0 5302.36 5514.57 203.01 o 7 5 0 1884.20 1839.81 61.39 o 9 5 0 5756.69 5915.72 182.95 o 11 5 0 580.23 502.04 43.76 o 13 5 0 2691.19 2513.86 131.28 o 0 6 0 15798.74 17594.00 325.17 o 2 6 0 11251.87 11615.67 277.16 o 4 6 0 1264.86 1391.26 49.23 o 6 6 0 27.72 40.72 28.57 o 8 6 0 1721.72 1824.62 66.25 o 10 6 0 174.84 203.01 41.94 o 12 6 0 159.99 230.36 73.54 o 1 7 0 1491.42 1500.35 58.35 o 3 7 0 3616.02 3720.95 165.32 o 5 7 0 12663.77 13160.10 299.65 o 7 7 0 177.27 188.42 34.64 o 9 7 0 5108.55 5014.96 164.71 o 11 7 0 33.22 109.40 54.09 o 0 8 0 14965.51 15024.22 311.80 o 2 8 0 1930.53 1870.20 70.50 o 4 8 0 5478.67 5892.63 207.26 o 6 8 0 1012.94 1154.21 55.92 o 8 8 0 3355.08 3613.37 147.09 o 10 8 0 453.38 462.54 66.25 o 12 8 0 1994.63 2199.63 116.09 o 1 9 0 7758.28 7655.53 163.53 o 3 9 0 2111.05 2061.66 69.29 o 5 9 0 8722.26 9277.47 237.65 o 7 9 0 1929.18 1855.01 65.64 o 9 9 0 6631.00 6523.52 161.07 o 11 9 0 810.80 769.48 94.21 o 0 10 0 565.70 448.56 41.33 o 2 10 0 2015.12 1987.51 70.50 o 4 10 0 98.87 75.37 51.66 o 6 10 0 460.51 504.47 46.19 o 8 10 0 456.50 486.24 43.76 o 10 10 0 418.13 367.11 68.07 o 1 11 0 618.32 592.42 44.98 o 3 11 0 109.25 127.03 33.43 o 5 11 0 1229.33 1466.62 62.00 o 7 11 0 127.70 173.83 37.08 o 9 11 0 278.10 228.53 86.31 o 0 12 0 4627.91 4127.57 153.77 o 2 12 0 1751.32 1761.41 65.03 o 4 12 0 322.10 215.16 36.47 o 6 12 0 469.81 526.36 45.59 o 8 12 0 305.57 151.34 85.09 o 1 13 0 2288.42 2275.46 52.43 o 3 13 0 6109.12 5933.96 155.60 o 5 13 0 233.60 285.67 64.43 o 7 13 0 3851.38 3816.99 132.50 o 0 14 0 1370.46 1317.71 86.31 o 2 14 0 2904.37 2818.98 114.87 o 4 14 0 134.72 161.07 57.13 o 6 14 0 1348.41 1435.02 108.80 o 1 15 0 4.98 -5.88 46.30 o 3 15 0 362.50 258.32 65.03 o 5 15 0 264.77 350.70 105.76 o 0 16 0 3062.70 2659.13 126.42 o 2 16 0 893.41 713.56 88.13 o -13 1 1 2011.79 2138.98 84.48 o -11 1 1 481.28 551.61 34.37 o -9 1 1 1305.43 1264.64 40.80 o -7 1 1 289.02 369.63 71.72 o -5 1 1 457.55 475.38 21.06 o -3 1 1 218.87 174.64 14.39 o -1 1 1 13.79 21.81 4.92 o 1 1 1 1379.96 1561.65 25.09 o 3 1 1 1294.14 1363.08 29.85 o 5 1 1 15933.67 16752.14 231.43 o 7 1 1 702.18 685.17 32.45 o 9 1 1 363.23 439.27 30.28 o 11 1 1 155.89 147.37 25.55 o 13 1 1 214.03 232.37 57.10 o -14 2 1 780.65 936.01 84.48 o -12 2 1 4.28 37.68 36.47 o -10 2 1 1.98 43.15 32.21 o -8 2 1 128.50 246.77 34.64 o -6 2 1 1074.20 1164.55 44.37 o -4 2 1 1158.55 1309.20 51.66 o -2 2 1 278.76 327.60 21.27 o 0 2 1 255.40 296.18 13.30 o 2 2 1 830.69 915.96 35.86 o 4 2 1 49.17 75.37 23.70 o 6 2 1 1212.50 1204.66 52.27 o 8 2 1 4681.28 4515.35 177.48 o 10 2 1 3429.33 3722.78 140.40 o 12 2 1 428.42 451.60 93.60 o -13 3 1 921.08 949.99 100.29 o -11 3 1 1734.82 1696.37 68.07 o -9 3 1 53.07 52.27 35.86 o -7 3 1 514.81 530.00 40.11 o -5 3 1 14.93 10.33 23.70 o -3 3 1 3891.47 3479.66 158.64 o -1 3 1 1845.27 1887.57 44.91 o 1 3 1 8404.20 8466.95 152.54 o 3 3 1 3851.59 3902.69 176.26 o 5 3 1 6415.68 6452.41 222.45 o 7 3 1 172.30 204.22 33.43 o 9 3 1 3007.14 3062.10 142.23 o 11 3 1 10.13 42.55 45.59 o 13 3 1 1073.50 1038.73 100.29 o -14 4 1 81.32 130.68 66.86 o -12 4 1 1389.45 1405.84 60.17 o -10 4 1 1811.89 1886.61 66.86 o -8 4 1 7970.67 7871.02 238.26 o -6 4 1 7229.76 7472.30 238.26 o -4 4 1 3.23 80.84 21.88 o -2 4 1 3119.51 2928.99 96.03 o 0 4 1 16835.26 16247.51 206.08 o 2 4 1 1288.66 1469.66 58.96 o 4 4 1 437.57 490.49 34.64 o 6 4 1 3031.08 3070.61 108.80 o 8 4 1 18.83 44.98 32.21 o 10 4 1 1767.44 1838.60 68.68 o 12 4 1 965.64 1044.20 89.95 o -13 5 1 873.40 975.52 84.48 o -11 5 1 3386.78 3201.89 129.46 o -9 5 1 0.28 3.65 38.29 o -7 5 1 115.35 117.31 32.21 o -5 5 1 59.90 38.90 30.39 o -3 5 1 288.16 317.88 27.96 o -1 5 1 5726.81 6244.50 139.88 o 1 5 1 25.18 18.12 13.53 o 3 5 1 12351.98 12491.51 284.45 o 5 5 1 6575.80 6981.80 221.24 o 7 5 1 5909.84 5752.83 194.50 o 9 5 1 75.81 147.70 38.29 o 11 5 1 607.13 618.13 83.88 o -12 6 1 104.30 69.90 65.03 o -10 6 1 477.44 514.20 46.19 o -8 6 1 29.14 -5.47 43.15 o -6 6 1 837.11 869.15 46.80 o -4 6 1 950.08 951.82 43.76 o -2 6 1 1943.69 2071.99 86.92 o 0 6 1 2331.71 2588.28 216.38 o 2 6 1 179.53 168.36 27.96 o 4 6 1 304.55 375.01 34.64 o 6 6 1 199.42 257.71 37.68 o 8 6 1 503.68 477.73 44.98 o 10 6 1 266.29 271.08 55.92 o 12 6 1 1.99 20.06 77.19 o -13 7 1 178.06 295.39 72.33 o -11 7 1 1520.62 1672.67 62.00 o -9 7 1 1259.72 1281.24 59.56 o -7 7 1 1179.19 1109.84 56.53 o -5 7 1 4322.50 4092.32 187.81 o -3 7 1 1.89 -11.55 26.14 o -1 7 1 16144.71 16220.31 555.53 o 1 7 1 322.49 291.84 33.43 o 3 7 1 15913.24 15560.30 314.84 o 5 7 1 3292.30 3297.32 108.19 o 7 7 1 14341.11 13839.62 269.86 o 9 7 1 248.24 313.63 41.94 o 11 7 1 1929.20 2130.34 118.52 o -12 8 1 587.79 513.59 91.78 o -10 8 1 3301.78 3315.55 128.25 o -8 8 1 11645.97 11401.73 245.55 o -6 8 1 8996.37 8864.16 225.49 o -4 8 1 5896.75 5684.15 205.44 o -2 8 1 5734.82 5551.65 203.01 o 0 8 1 18559.22 18290.20 241.53 o 2 8 1 9405.91 9190.55 247.37 o 4 8 1 194.76 174.44 33.43 o 6 8 1 119.62 157.42 35.25 o 8 8 1 1135.83 1221.68 59.56 o 10 8 1 735.56 672.23 74.15 o -11 9 1 203.00 225.49 64.43 o -9 9 1 832.95 852.14 51.06 o -7 9 1 58.15 25.53 32.82 o -5 9 1 3782.63 3608.51 109.40 o -3 9 1 3518.22 3505.19 108.80 o -1 9 1 780.81 806.02 33.09 o 1 9 1 2159.53 2223.01 73.24 o 3 9 1 447.85 463.14 40.11 o 5 9 1 7087.42 7256.53 202.40 o 7 9 1 1459.09 1494.58 64.43 o 9 9 1 1681.79 1768.70 103.93 o -10 10 1 161.13 180.52 77.19 o -8 10 1 1885.20 1924.30 68.68 o -6 10 1 485.33 465.58 43.76 o -4 10 1 3704.78 3620.67 154.38 o -2 10 1 79.41 38.29 30.39 o 0 10 1 1119.45 1193.83 37.60 o 2 10 1 1.61 -20.67 27.96 o 4 10 1 688.38 715.38 46.80 o 6 10 1 314.94 320.31 40.72 o 8 10 1 109.47 93.60 60.17 o 10 10 1 585.14 701.40 83.88 o -11 11 1 223.95 241.90 65.03 o -9 11 1 1837.21 1768.70 100.29 o -7 11 1 1221.88 1122.61 58.35 o -5 11 1 1486.28 1517.07 61.39 o -3 11 1 6109.22 5930.92 187.20 o -1 11 1 77.25 98.96 31.91 o 1 11 1 10138.11 10122.09 166.28 o 3 11 1 2596.45 2612.33 78.41 o 5 11 1 12959.79 13085.94 235.83 o 7 11 1 2336.05 2313.90 108.80 o 9 11 1 4515.49 4846.60 161.67 o -10 12 1 2771.79 2974.58 128.85 o -8 12 1 2733.73 2490.16 120.34 o -6 12 1 8213.72 8234.48 184.77 o -4 12 1 1376.99 1421.04 60.17 o -2 12 1 7041.83 7223.71 189.03 o 0 12 1 4951.82 5189.99 172.92 o 2 12 1 3903.32 4012.09 151.95 o 4 12 1 107.92 173.22 36.47 o 6 12 1 460.39 430.32 77.80 o 8 12 1 14.16 54.09 62.00 o -9 13 1 603.55 645.48 99.68 o -7 13 1 526.68 400.54 80.84 o -5 13 1 296.53 334.29 64.43 o -3 13 1 158.65 149.52 34.04 o -1 13 1 3583.64 3511.43 104.54 o 1 13 1 194.03 218.44 34.04 o 3 13 1 209.93 258.92 35.25 o 5 13 1 130.58 154.38 62.00 o 7 13 1 716.45 645.48 81.45 o -6 14 1 2057.24 2412.97 127.03 o -4 14 1 30.39 100.29 46.19 o -2 14 1 3921.94 3815.77 128.85 o 0 14 1 111.15 134.54 36.74 o 2 14 1 2477.07 2515.08 108.19 o 4 14 1 137.78 127.03 74.15 o 6 14 1 249.64 330.64 73.54 o -5 15 1 697.99 715.99 80.23 o -3 15 1 246.62 172.01 55.92 o -1 15 1 1807.18 1773.47 171.10 o 1 15 1 160.32 215.03 44.04 o 3 15 1 3892.12 3785.38 141.62 o -2 16 1 39.12 71.11 60.17 o 0 16 1 2537.07 2507.56 89.38 o -14 0 2 328.20 405.40 65.64 o -12 0 2 12219.98 12342.60 238.26 o -10 0 2 73.30 165.93 38.90 o -8 0 2 55073.34 55343.27 589.57 o -6 0 2 7355.25 7345.88 236.43 o -4 0 2 29074.86 27864.00 392.03 o -2 0 2 408.94 489.28 25.53 o 0 0 2 27315.41 27121.21 494.14 o 2 0 2 912.20 786.49 33.43 o 4 0 2 148.17 116.70 26.14 o 6 0 2 10144.18 10595.79 260.14 o 8 0 2 13.42 66.25 44.98 o 10 0 2 11831.69 11343.99 204.83 o 12 0 2 449.37 499.00 74.15 o -15 1 2 18.52 67.16 37.39 o -13 1 2 451.66 477.05 30.08 o -11 1 2 297.06 257.56 49.23 o -9 1 2 3.93 -30.69 30.69 o -7 1 2 4500.21 3918.99 137.20 o -5 1 2 1881.82 2124.03 150.73 o -3 1 2 32256.58 31816.79 743.34 o -1 1 2 21511.89 21833.51 235.90 o 1 1 2 25113.92 23808.29 307.97 o 3 1 2 560.66 552.51 24.31 o 5 1 2 14257.20 14336.40 225.19 o 7 1 2 851.04 800.48 35.45 o 9 1 2 3781.79 3719.69 102.29 o 11 1 2 28.40 -11.99 48.32 o -14 2 2 1983.75 2182.61 112.44 o -12 2 2 4221.63 4361.58 147.09 o -10 2 2 1927.97 1918.83 74.76 o -8 2 2 16851.26 17261.53 334.90 o -6 2 2 11197.46 11825.97 286.27 o -4 2 2 10057.33 9721.16 247.37 o -2 2 2 13721.25 14118.60 277.16 o 0 2 2 12152.13 11871.60 178.46 o 2 2 2 1375.20 1184.00 43.76 o 4 2 2 14944.21 14386.63 296.61 o 6 2 2 3540.04 3596.35 168.97 o 8 2 2 1837.61 1865.34 66.25 o 10 2 2 6398.56 6330.85 160.46 o 12 2 2 1282.90 1464.19 107.58 o -15 3 2 3039.48 2906.50 144.66 o -13 3 2 281.12 287.49 66.25 o -11 3 2 5920.68 5574.14 181.73 o -9 3 2 2876.79 2823.23 102.11 o -7 3 2 29.17 29.78 35.25 o -5 3 2 22756.88 21306.44 380.48 o -3 3 2 441.42 470.44 29.78 o -1 3 2 40524.40 38933.86 315.45 o 1 3 2 15332.54 17671.33 392.64 o 3 3 2 41283.86 39000.73 480.16 o 5 3 2 2091.22 2005.13 71.11 o 7 3 2 21107.04 19708.54 325.78 o 9 3 2 11.06 -33.43 33.43 o 11 3 2 1291.61 1307.99 104.54 o -14 4 2 5268.71 5316.43 166.54 o -12 4 2 360.54 360.43 44.98 o -10 4 2 16013.07 15910.39 294.78 o -8 4 2 3490.91 3236.54 110.01 o -6 4 2 32254.09 31556.39 460.10 o -4 4 2 3747.50 4390.75 187.81 o -2 4 2 1295.15 1091.00 39.51 o 0 4 2 1646.31 1908.98 89.35 o 2 4 2 4534.76 4979.10 186.59 o 4 4 2 2598.55 2423.30 82.05 o 6 4 2 19.41 -30.39 31.61 o 8 4 2 9760.47 10093.13 215.16 o 10 4 2 1214.94 1300.69 85.70 o -13 5 2 4.22 -54.70 54.70 o -11 5 2 1041.27 997.40 54.70 o -9 5 2 5103.86 4816.82 183.56 o -7 5 2 4518.76 4497.12 196.32 o -5 5 2 1866.36 1887.83 71.11 o -3 5 2 5106.35 4791.90 192.06 o -1 5 2 4767.04 4651.68 168.36 o 1 5 2 5553.59 5593.97 246.77 o 3 5 2 189.96 189.03 31.00 o 5 5 2 4997.79 4514.74 181.73 o 7 5 2 2582.71 2625.70 78.41 o 9 5 2 731.66 731.18 49.84 o 11 5 2 101.89 119.13 56.53 o -14 6 2 325.58 305.12 78.41 o -12 6 2 474.09 492.32 62.60 o -10 6 2 4198.58 4416.28 164.71 o -8 6 2 379.51 464.36 48.62 o -6 6 2 12168.86 12415.54 297.21 o -4 6 2 79.36 139.79 29.17 o -2 6 2 17960.44 18915.36 350.09 o 0 6 2 3223.48 3053.78 80.23 o 2 6 2 2505.53 2447.61 80.84 o 4 6 2 2732.45 2663.99 102.72 o 6 6 2 3414.07 3519.16 162.89 o 8 6 2 3597.60 3573.87 137.36 o 10 6 2 55.30 59.56 60.17 o -13 7 2 2423.59 2327.27 112.44 o -11 7 2 230.27 265.61 40.11 o -9 7 2 4395.01 4098.40 162.89 o -7 7 2 4389.16 4655.75 179.30 o -5 7 2 3776.39 4094.14 183.56 o -3 7 2 33211.84 31649.99 444.91 o -1 7 2 3046.82 3149.83 71.83 o 1 7 2 31369.42 31052.13 967.92 o 3 7 2 2258.95 2228.80 68.07 o 5 7 2 20447.62 19676.93 323.96 o 7 7 2 2933.17 2677.36 124.60 o 9 7 2 2710.13 2666.42 113.05 o -12 8 2 1152.82 1499.44 105.15 o -10 8 2 8.78 51.66 40.72 o -8 8 2 384.04 418.17 42.55 o -6 8 2 1079.98 993.15 53.49 o -4 8 2 1011.30 878.88 48.02 o -2 8 2 383.84 434.58 37.68 o 0 8 2 304.73 326.98 25.35 o 2 8 2 1969.43 1889.65 67.47 o 4 8 2 1471.57 1423.47 58.35 o 6 8 2 264.17 243.73 40.72 o 8 8 2 157.33 119.74 57.13 o 10 8 2 175.66 156.20 64.43 o -11 9 2 839.58 767.65 86.92 o -9 9 2 2763.65 2727.81 121.56 o -7 9 2 2.33 35.86 39.51 o -5 9 2 269.07 205.44 44.98 o -3 9 2 337.59 327.60 38.90 o -1 9 2 7186.52 7308.74 156.22 o 1 9 2 22.01 3.15 21.81 o 3 9 2 1189.31 1340.20 59.56 o 5 9 2 1376.49 1387.00 60.78 o 7 9 2 194.17 133.11 34.04 o 9 9 2 4.72 56.53 60.78 o -12 10 2 618.14 658.86 91.17 o -10 10 2 463.18 556.75 75.37 o -8 10 2 2052.85 2122.44 70.50 o -6 10 2 104.51 190.85 44.37 o -4 10 2 1216.57 1170.62 55.92 o -2 10 2 495.02 454.63 43.15 o 0 10 2 2502.22 2473.02 106.06 o 2 10 2 1308.94 1383.96 58.35 o 4 10 2 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