#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/39/2213986.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_2213986_Fobs loop_ _publ_author_name 'Takagi, Rie' 'Hjelmqvist, Daisy Torino' 'Johnsson, Mats' _publ_section_title ; The solid solution Co~3.6~Mg~1.4~Cl~2~(TeO~3~)~4~ ; _journal_coeditor_code WM2109 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i146 _journal_page_last i147 _journal_volume 63 _journal_year 2007 _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 125.360 _cell_angle_gamma 90.000 _cell_length_a 19.8551 _cell_length_b 5.2584 _cell_length_c 16.4637 _exptl_crystal_F_000 995.00 _reflns_d_resolution_high 0.5928 _[local]_cod_data_source_file wm2109Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 15-4_c2c_nyabscorr' _shelx_refln_list_code 4 _shelx_f_calc_maximum 860.91 _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 4 0 0 333833.72 266524.59 4993.11 o 6 0 0 1241.67 1162.04 139.85 o 8 0 0 312548.47 319058.72 1284.21 o 10 0 0 11505.80 13076.50 540.84 o 12 0 0 487.31 579.42 111.58 o 14 0 0 65009.43 71826.20 832.07 o 16 0 0 6553.58 9325.37 366.52 o 18 0 0 18211.85 22357.92 560.44 o 20 0 0 3085.64 3599.01 233.96 o 22 0 0 9199.76 10025.00 399.53 o 24 0 0 141.82 48.46 320.43 o 26 0 0 6.51 -33.70 799.75 o 1 1 0 10116.78 12481.26 258.90 o 3 1 0 46029.01 48259.59 1012.97 o 5 1 0 6575.74 7079.54 218.15 o 7 1 0 14482.00 12848.38 1019.35 o 9 1 0 34.58 54.91 39.64 o 11 1 0 28440.76 32630.29 996.07 o 13 1 0 116.17 227.32 96.93 o 15 1 0 6612.59 7297.21 261.01 o 17 1 0 960.25 1299.84 156.73 o 19 1 0 2579.37 2596.80 292.60 o 21 1 0 86.45 157.77 161.95 o 23 1 0 261.05 211.74 212.88 o 25 1 0 15.14 106.03 294.05 o 0 2 0 741164.56 661290.19 19579.77 o 2 2 0 4301.72 4814.09 151.70 o 4 2 0 102831.38 100847.38 3030.47 o 6 2 0 61308.68 57710.03 1283.01 o 8 2 0 253032.84 219887.16 7631.46 o 10 2 0 2854.37 2253.48 101.24 o 12 2 0 60.74 18.22 34.93 o 14 2 0 26870.02 22584.30 2766.87 o 16 2 0 305.69 538.94 134.11 o 18 2 0 8757.88 8506.19 911.84 o 22 2 0 9636.19 11039.31 446.29 o 24 2 0 3.11 -33.01 11193.06 o 26 2 0 107.71 176.51 331.25 o 1 3 0 19721.41 18904.44 500.64 o 3 3 0 180091.70 161895.39 2014.74 o 5 3 0 25858.05 26332.38 1600.23 o 7 3 0 80357.36 72301.55 468.43 o 9 3 0 1615.74 1708.71 65.72 o 11 3 0 99411.63 107575.05 13881.81 o 13 3 0 384.98 421.60 274.81 o 15 3 0 19078.09 23653.97 455.67 o 17 3 0 16.30 280.10 262.66 o 19 3 0 14532.24 19323.46 824.85 o 21 3 0 2.36 89.40 398.84 o 23 3 0 9.36 158.89 426.77 o 25 3 0 666.18 723.84 406.85 o 0 4 0 87071.14 82547.84 5130.98 o 2 4 0 10879.53 9474.30 854.68 o 4 4 0 6029.45 5222.85 314.34 o 6 4 0 15431.86 14385.99 408.93 o 8 4 0 13044.49 13338.47 552.88 o 10 4 0 62.50 -11.27 85.25 o 12 4 0 7778.22 8189.01 1027.71 o 14 4 0 19496.54 21436.05 4160.35 o 16 4 0 593.17 718.17 328.22 o 18 4 0 1694.79 1620.98 342.80 o 20 4 0 4174.38 5918.01 457.29 o 22 4 0 1553.25 2100.21 379.59 o 1 5 0 9913.63 10675.59 194.45 o 3 5 0 113556.30 112283.56 3368.16 o 5 5 0 11767.47 12152.87 413.63 o 7 5 0 65477.48 64676.41 2180.92 o 9 5 0 640.42 726.59 202.64 o 11 5 0 93214.75 98453.07 7706.96 o 13 5 0 3.05 -15.65 63.95 o 15 5 0 15316.21 15689.10 521.93 o 17 5 0 253.54 393.12 377.51 o 19 5 0 4927.11 7353.85 602.39 o 21 5 0 237.59 307.49 468.69 o 0 6 0 2813.32 3044.28 194.61 o 2 6 0 3169.04 3639.41 146.61 o 4 6 0 5972.72 6416.60 198.73 o 6 6 0 3389.78 3751.88 211.80 o 18 6 0 156.92 542.56 602.39 o 20 6 0 4355.54 5535.46 449.48 o 1 7 0 1214.79 1539.52 165.27 o 3 7 0 35138.23 38102.38 1016.02 o 5 7 0 2835.41 2941.13 239.99 o 7 7 0 18593.32 18020.16 447.67 o 9 7 0 4290.04 3707.87 242.74 o 0 8 0 8144.31 8667.28 341.08 o 2 8 0 2495.48 2660.56 312.89 o 4 8 0 11934.63 12540.87 400.22 o 6 8 0 1239.07 1135.33 358.27 o 8 8 0 11418.59 10970.94 402.28 o 10 8 0 4011.69 4578.45 358.27 o -27 1 1 5059.38 7814.83 367.05 o -25 1 1 11520.65 12791.84 374.93 o -23 1 1 23982.31 30142.08 1145.21 o -21 1 1 3816.51 4189.73 193.65 o -19 1 1 1752.64 2015.22 171.27 o -17 1 1 7798.09 9848.95 228.77 o -15 1 1 6454.07 6884.45 253.43 o -13 1 1 10618.01 12463.55 611.31 o -11 1 1 412.89 352.11 70.68 o -9 1 1 38143.06 37397.73 1145.51 o -7 1 1 10580.91 11039.20 450.23 o -5 1 1 131860.73 109445.84 13057.24 o -3 1 1 13423.88 15680.70 784.97 o -1 1 1 37024.42 35648.67 494.72 o 1 1 1 40939.36 36780.52 3579.64 o 3 1 1 39539.13 38007.23 1933.93 o 5 1 1 392149.06 371714.81 11219.41 o 7 1 1 98.46 207.36 39.78 o 9 1 1 190939.56 167662.05 12858.67 o 11 1 1 1019.94 1175.03 81.55 o 13 1 1 255585.02 244152.13 19410.63 o 15 1 1 3413.13 4295.08 173.09 o 17 1 1 27899.23 31204.28 1645.05 o 19 1 1 12924.74 16821.64 794.24 o 21 1 1 15293.88 20185.50 1146.99 o 23 1 1 13639.42 17859.69 1179.05 o 25 1 1 3.22 153.67 442.77 o -26 2 1 1544.48 1870.63 406.91 o -24 2 1 637.83 1081.55 332.31 o -22 2 1 316.08 537.75 513.68 o -20 2 1 7536.78 10266.93 370.65 o -18 2 1 112.68 247.02 175.12 o -16 2 1 153.24 318.47 129.98 o -14 2 1 2534.49 2278.60 187.24 o -12 2 1 4857.13 3589.58 337.08 o -10 2 1 921.86 829.57 45.15 o -8 2 1 782.30 872.07 32.45 o -6 2 1 70697.80 64731.73 3912.85 o -4 2 1 1341.26 2040.09 52.51 o -2 2 1 23083.58 22963.69 506.85 o 0 2 1 2167.41 2840.44 103.82 o 2 2 1 58131.59 53372.72 2260.11 o 4 2 1 16238.70 17142.73 221.65 o 6 2 1 32483.60 31548.56 843.38 o 8 2 1 33828.72 30612.65 1475.90 o 10 2 1 35069.07 29982.18 3002.69 o 12 2 1 13929.50 10858.51 1640.56 o 14 2 1 1783.81 1286.30 227.33 o 16 2 1 34368.73 30082.83 4651.56 o 18 2 1 189.02 323.89 196.44 o 20 2 1 10787.70 14756.99 1026.68 o 22 2 1 44.73 185.60 279.01 o 24 2 1 9587.42 12774.44 378.81 o -25 3 1 10613.78 12813.08 399.98 o -21 3 1 2980.89 3082.41 312.21 o -19 3 1 596.91 363.40 315.40 o -17 3 1 2675.42 3148.68 278.16 o -15 3 1 270.01 234.03 333.03 o -13 3 1 8755.89 9626.20 1345.75 o -11 3 1 15438.29 15385.93 296.04 o -9 3 1 9109.10 8315.90 248.04 o -7 3 1 15840.27 14685.25 674.52 o -5 3 1 21463.41 21980.93 607.61 o -3 3 1 1361.37 1390.86 47.84 o -1 3 1 11563.05 11251.20 297.57 o 1 3 1 8388.30 8398.46 701.79 o 3 3 1 1796.85 2246.32 83.60 o 5 3 1 93957.51 92895.84 3376.05 o 7 3 1 1394.63 1554.91 59.88 o 9 3 1 71837.00 64516.58 4343.40 o 11 3 1 1631.31 2400.95 450.42 o 13 3 1 80087.66 97498.10 5898.75 o 15 3 1 514.07 712.60 244.06 o 17 3 1 15254.49 20040.14 1421.05 o 19 3 1 3936.72 5305.99 420.85 o 21 3 1 4384.34 6401.71 316.24 o 23 3 1 2152.19 3205.53 367.65 o -24 4 1 1960.69 3080.22 420.31 o -20 4 1 9852.82 14702.50 702.79 o -18 4 1 668.33 667.93 359.65 o -16 4 1 102.40 144.84 371.51 o -14 4 1 8.22 -3.95 76.18 o -12 4 1 3842.97 3853.44 243.43 o -10 4 1 46.79 102.10 159.04 o -8 4 1 163.17 161.14 108.64 o -6 4 1 54417.53 47313.29 2570.82 o -4 4 1 834.59 800.88 64.36 o -2 4 1 65525.19 62435.37 1204.79 o 0 4 1 285.93 379.56 38.21 o 2 4 1 153915.53 135732.13 11823.26 o 4 4 1 2497.50 2350.47 94.64 o 6 4 1 53669.34 47789.44 1172.30 o 8 4 1 31549.69 33852.50 1489.47 o 10 4 1 41374.01 44815.53 6436.85 o 12 4 1 26609.34 28794.56 4709.10 o 14 4 1 1760.53 2608.16 264.07 o 16 4 1 64492.33 78795.38 2295.76 o 18 4 1 955.75 1351.25 437.35 o 20 4 1 21413.83 26613.03 508.99 o 22 4 1 298.33 601.27 384.15 o -21 5 1 900.62 1481.22 668.41 o -19 5 1 623.28 994.26 385.76 o -17 5 1 963.46 825.71 410.97 o -15 5 1 1487.99 1641.53 393.69 o -13 5 1 1918.44 1877.11 254.94 o -11 5 1 18915.87 19454.52 610.30 o -9 5 1 693.16 705.75 167.54 o -7 5 1 11028.88 10559.03 215.49 o -5 5 1 2272.51 2395.81 166.41 o -3 5 1 20611.18 21812.95 920.09 o -1 5 1 2216.92 2460.24 195.30 o 1 5 1 2577.96 2537.76 110.20 o 3 5 1 1476.40 1496.95 97.30 o 7 5 1 931.68 880.89 334.89 o 9 5 1 5833.23 5764.97 220.44 o 11 5 1 164.11 241.94 358.17 o 13 5 1 1969.58 2313.60 303.45 o 15 5 1 650.25 832.57 344.60 o 17 5 1 797.65 1452.98 400.74 o 19 5 1 31.09 162.13 391.04 o 21 5 1 130.13 143.17 347.58 o -20 6 1 3588.38 4724.92 647.09 o -18 6 1 3171.98 3827.52 581.07 o -16 6 1 246.59 284.00 450.42 o -6 6 1 12234.77 13040.12 335.58 o -4 6 1 91.52 212.81 143.04 o -2 6 1 34172.97 35349.14 1196.88 o 0 6 1 550.62 756.96 139.13 o 2 6 1 92586.42 96691.13 1767.63 o 4 6 1 260.77 276.73 137.47 o 6 6 1 33890.71 33232.59 530.87 o 16 6 1 34556.84 39200.80 770.18 o 18 6 1 183.15 407.71 437.31 o -9 7 1 15.50 -75.64 225.55 o -7 7 1 5137.43 4984.17 262.00 o -5 7 1 7.92 17.74 127.49 o -3 7 1 18824.14 20504.29 319.10 o -1 7 1 91.07 35.09 135.82 o 1 7 1 9085.74 8902.91 222.70 o 3 7 1 1405.07 1565.80 254.43 o 5 7 1 10513.83 11178.62 357.58 o 7 7 1 141.23 163.66 349.33 o 9 7 1 2774.53 2285.79 264.75 o -10 8 1 831.38 757.11 356.21 o -8 8 1 341.24 258.56 387.15 o -6 8 1 1171.10 1074.13 335.58 o -4 8 1 3042.15 3592.34 303.95 o -2 8 1 8671.94 9499.35 365.15 o 0 8 1 791.89 761.93 303.95 o 2 8 1 22513.85 22776.71 497.87 o 4 8 1 3967.71 4288.25 318.39 o 6 8 1 6335.28 6322.36 330.08 o 8 8 1 992.02 1362.26 363.77 o 10 8 1 6002.33 6433.07 351.39 o -28 0 2 4583.59 6469.20 380.57 o -26 0 2 30663.09 39139.80 1249.82 o -24 0 2 787.88 720.76 307.60 o -20 0 2 8067.65 9220.85 405.03 o -18 0 2 79799.31 98857.45 1090.63 o -16 0 2 66149.44 72829.05 1045.93 o -14 0 2 65147.07 72399.64 618.00 o -12 0 2 136827.23 139523.02 1769.01 o -10 0 2 185287.52 155436.61 5191.84 o -8 0 2 54263.05 57473.81 358.80 o -6 0 2 55681.75 61113.04 1337.19 o -4 0 2 2995.91 2977.37 341.77 o 2 0 2 74.80 171.96 27.16 o 4 0 2 42099.24 44893.38 574.23 o 6 0 2 52955.11 43581.12 2308.82 o 8 0 2 1025.58 622.25 115.22 o 10 0 2 65759.98 58650.45 3837.15 o 12 0 2 6569.22 8107.78 628.18 o 14 0 2 16694.81 19781.02 670.47 o 16 0 2 100.44 237.96 205.25 o 18 0 2 105702.27 123574.10 4927.78 o 20 0 2 119.20 543.15 261.48 o 22 0 2 24638.09 29553.21 2760.96 o 24 0 2 4603.39 4967.58 336.95 o -27 1 2 846.60 1123.08 383.19 o -25 1 2 2512.99 3254.04 225.23 o -23 1 2 4073.68 4956.71 221.65 o -21 1 2 5594.42 6564.20 201.35 o -19 1 2 1084.54 1473.12 231.17 o -17 1 2 4748.62 5408.37 182.67 o -15 1 2 3180.78 3576.43 111.96 o -13 1 2 668.20 764.63 80.70 o -11 1 2 495.61 514.15 63.70 o -9 1 2 5259.90 5787.95 131.22 o -7 1 2 38383.08 38335.80 1604.49 o -5 1 2 7384.75 8669.21 234.88 o -3 1 2 4314.59 4833.74 106.77 o -1 1 2 934.49 1211.67 46.83 o 1 1 2 15085.64 18030.23 610.41 o 3 1 2 926.54 1139.87 31.15 o 5 1 2 3676.83 4294.73 155.94 o 7 1 2 13097.88 14600.97 696.80 o 9 1 2 2010.95 1803.66 166.30 o 11 1 2 3492.34 2479.89 251.19 o 13 1 2 1429.48 1370.90 148.67 o 15 1 2 4831.19 5453.03 342.78 o 17 1 2 2163.60 2637.56 163.78 o 19 1 2 1677.94 2129.10 161.47 o 21 1 2 2846.27 3225.47 217.96 o 23 1 2 983.42 1119.05 222.74 o 25 1 2 792.81 1009.98 376.97 o -26 2 2 15810.98 23075.24 910.12 o -24 2 2 285.93 127.22 401.59 o -22 2 2 12973.81 16804.37 584.51 o -20 2 2 9168.46 12535.14 598.26 o -18 2 2 57128.27 65495.27 3110.13 o -16 2 2 27805.61 29776.33 757.60 o -14 2 2 36653.85 32165.74 943.45 o -12 2 2 59024.53 42055.53 3538.66 o -10 2 2 48388.66 39147.38 4074.37 o -8 2 2 41906.57 39551.38 1182.10 o -6 2 2 9599.23 9492.95 515.29 o -4 2 2 12736.59 13789.85 369.75 o -2 2 2 6.82 60.91 11.49 o 0 2 2 6142.57 6800.09 92.95 o 2 2 2 764.88 1074.14 69.35 o 4 2 2 72783.40 73167.10 3940.25 o 6 2 2 47590.35 46335.39 1067.16 o 8 2 2 3880.83 3573.04 218.27 o 10 2 2 13642.00 12460.76 1073.34 o 12 2 2 4733.90 3282.74 459.24 o 14 2 2 7504.76 5323.53 1494.49 o 16 2 2 1180.64 1080.28 282.50 o 18 2 2 74330.56 73936.77 9146.78 o 20 2 2 381.80 541.18 276.75 o 22 2 2 16905.89 22569.33 456.23 o 24 2 2 1831.00 2505.59 352.23 o -25 3 2 10507.12 15184.93 625.77 o -23 3 2 15164.06 18896.42 528.12 o -21 3 2 14906.66 18523.00 466.20 o -19 3 2 14085.34 17672.61 643.65 o -17 3 2 14620.77 15555.67 3339.63 o -15 3 2 41732.46 45226.06 3876.00 o -13 3 2 954.15 862.15 169.77 o -11 3 2 4724.96 4309.20 161.80 o -9 3 2 4208.58 3496.81 146.07 o -7 3 2 62043.85 65177.64 2056.79 o -5 3 2 26094.31 25713.17 369.19 o -3 3 2 7056.83 6964.69 221.23 o -1 3 2 396.81 513.00 22.96 o 1 3 2 35006.46 34789.72 334.17 o 3 3 2 908.87 1007.86 43.18 o 5 3 2 9819.24 9335.12 305.40 o 7 3 2 47084.35 45892.80 1327.94 o 9 3 2 6216.85 6329.10 332.70 o 11 3 2 20522.51 23258.06 391.21 o 13 3 2 7152.47 9342.82 697.29 o 15 3 2 34489.95 44487.54 836.88 o 17 3 2 5379.16 7571.15 416.72 o 19 3 2 9049.35 12342.20 350.31 o 21 3 2 9713.01 12854.98 367.81 o 23 3 2 2787.57 4201.96 362.93 o -22 4 2 655.26 1251.64 425.70 o -20 4 2 5294.56 6762.98 330.87 o -18 4 2 3697.38 4781.46 724.79 o -16 4 2 9423.62 10030.93 1617.72 o -14 4 2 4781.97 5183.45 227.05 o -12 4 2 21285.76 19719.59 570.76 o -10 4 2 6599.14 6127.19 268.53 o -8 4 2 2084.92 2186.55 110.51 o -6 4 2 35.33 28.02 46.91 o -4 4 2 6763.66 6921.86 294.89 o -2 4 2 34214.19 35108.77 902.55 o 0 4 2 541.77 515.90 36.44 o 2 4 2 23399.57 21994.15 789.59 o 4 4 2 6401.02 5073.99 810.36 o 6 4 2 12357.18 10935.51 713.40 o 8 4 2 222.45 274.27 220.26 o 10 4 2 1476.36 1127.74 230.78 o 12 4 2 16583.26 19170.04 543.94 o 14 4 2 2.25 199.31 340.26 o 16 4 2 48.21 282.46 255.25 o 18 4 2 8141.45 10487.24 339.29 o 20 4 2 1572.38 1900.79 330.20 o 22 4 2 2137.30 2130.58 382.81 o -23 5 2 16383.12 23725.68 832.76 o -21 5 2 20017.85 25022.27 883.64 o -19 5 2 10636.54 12913.52 437.01 o -17 5 2 5190.75 6358.93 1196.53 o -15 5 2 37021.02 40720.36 4180.98 o -13 5 2 215.05 244.63 285.32 o -11 5 2 12137.16 11347.39 269.62 o -9 5 2 4999.79 4936.65 675.63 o -7 5 2 30660.43 25203.47 522.62 o -5 5 2 11528.32 12517.49 301.88 o -3 5 2 2279.93 2348.21 107.93 o -1 5 2 2567.06 2988.52 245.49 o 1 5 2 6137.94 6879.26 406.06 o 3 5 2 6.09 -15.16 94.89 o 7 5 2 36712.48 28758.67 536.38 o 9 5 2 1.94 175.35 303.26 o 11 5 2 23064.44 23233.32 563.88 o 13 5 2 1052.85 1231.60 448.36 o 15 5 2 29483.28 39470.46 4275.19 o 17 5 2 1284.27 1916.01 328.85 o 19 5 2 4451.93 5369.66 365.00 o -20 6 2 1424.66 2146.19 655.34 o -18 6 2 1257.95 1191.72 594.83 o -16 6 2 9.42 244.81 610.64 o -6 6 2 3430.84 3523.39 143.35 o -4 6 2 982.15 954.08 131.51 o -2 6 2 8897.05 9759.03 427.38 o 0 6 2 964.12 851.77 132.51 o 2 6 2 10467.32 11570.97 226.52 o 4 6 2 9501.06 10431.13 323.89 o 6 6 2 16951.47 16811.94 398.84 o 18 6 2 32.35 37.47 399.96 o -11 7 2 2723.36 2461.14 252.37 o -9 7 2 8859.85 8880.46 322.51 o -7 7 2 2262.43 2382.75 237.24 o -5 7 2 11484.20 11965.56 412.25 o -3 7 2 486.92 412.84 182.20 o -1 7 2 5289.48 5639.84 213.86 o 1 7 2 114.57 120.34 200.11 o 3 7 2 52.43 43.32 965.48 o 5 7 2 607.93 525.37 266.81 o 7 7 2 8984.29 8375.02 338.33 o 9 7 2 3411.27 2787.09 271.63 o 11 7 2 8652.65 7574.59 331.45 o -12 8 2 352.65 453.86 384.40 o -10 8 2 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