#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2211529.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_2211529_Fobs loop_ _publ_author_name 'Weil, Matthias' _publ_section_title ; Zn~3~TeO~6~ ; _journal_coeditor_code MG2009 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i246 _journal_page_last i247 _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 92.990 _cell_angle_gamma 90.000 _cell_length_a 14.8898 _cell_length_b 8.8341 _cell_length_c 10.3457 _exptl_crystal_F_000 2280.00 _reflns_d_resolution_high 0.6705 _[local]_cod_data_source_file mg2009Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Unsorted in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 1091.53 _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 0 116.05 287.77 81.01 o 4 0 0 162.45 464.48 92.91 o 6 0 0 449367.34 460523.81 7746.77 o 8 0 0 11025.52 11084.69 344.58 o 10 0 0 2463.34 2363.81 107.12 o 12 0 0 132199.73 133560.86 2222.33 o 14 0 0 34482.43 34331.11 824.02 o 16 0 0 11297.90 10900.82 545.26 o 18 0 0 24401.35 25621.45 974.45 o 20 0 0 2213.46 2619.83 213.94 o 22 0 0 19704.13 21616.39 1203.06 o 1 1 0 478.88 573.02 26.65 o 3 1 0 103980.05 110333.81 1269.72 o 5 1 0 2488.53 2504.64 67.14 o 7 1 0 3641.47 3541.69 86.39 o 9 1 0 177456.19 181835.61 2000.76 o 11 1 0 7.15 181.12 42.15 o 13 1 0 13.88 250.43 35.93 o 15 1 0 253230.47 267719.25 4326.61 o 17 1 0 514.83 740.52 92.90 o 19 1 0 55.68 436.02 61.45 o 21 1 0 65951.63 72249.93 1497.65 o 0 2 0 22181.62 24415.29 1466.62 o 2 2 0 0.88 70.79 21.30 o 4 2 0 453.57 674.22 38.84 o 6 2 0 15170.83 14853.73 227.29 o 8 2 0 420.00 644.61 57.11 o 10 2 0 1112.84 1412.43 71.85 o 12 2 0 59902.01 61716.70 882.03 o 14 2 0 526.29 714.49 55.28 o 16 2 0 1794.54 2148.14 144.60 o 18 2 0 22668.12 23286.79 647.85 o 20 2 0 560.84 954.82 59.29 o 1 3 0 961.65 997.54 43.61 o 3 3 0 492140.22 490269.91 11815.62 o 5 3 0 401.76 677.47 44.62 o 7 3 0 66.06 167.17 34.19 o 9 3 0 121117.27 125930.04 1630.98 o 11 3 0 870.43 1494.75 155.12 o 13 3 0 10129.69 9625.67 223.85 o 15 3 0 7272.52 8459.96 272.80 o 17 3 0 5650.58 6034.21 271.49 o 19 3 0 8924.37 8884.56 346.86 o 21 3 0 11645.30 10545.44 578.25 o 0 4 0 10636.40 9559.76 220.64 o 2 4 0 484.77 621.71 39.26 o 4 4 0 6068.11 5642.63 116.90 o 6 4 0 184120.78 192679.59 2103.04 o 8 4 0 3308.82 3353.45 97.45 o 10 4 0 21044.54 20263.06 518.55 o 12 4 0 398611.50 413552.63 6546.27 o 14 4 0 595.14 940.27 67.16 o 16 4 0 210.99 868.34 77.09 o 18 4 0 174704.69 187918.75 3647.22 o 20 4 0 2084.78 2144.64 192.97 o 1 5 0 34.92 93.70 32.58 o 3 5 0 441420.22 452187.44 4786.40 o 5 5 0 1574.14 1606.06 64.27 o 7 5 0 35.55 138.68 54.64 o 9 5 0 167825.30 169541.89 2026.57 o 11 5 0 9376.03 9340.46 232.06 o 13 5 0 226.67 420.02 32.80 o 15 5 0 75848.59 78472.07 1466.65 o 17 5 0 12665.95 13200.25 684.66 o 19 5 0 1172.27 1741.02 152.07 o 0 6 0 593587.06 616644.81 9213.85 o 2 6 0 15759.59 15043.79 260.73 o 4 6 0 11588.89 11047.34 217.86 o 6 6 0 52719.51 53445.17 768.55 o 8 6 0 7558.68 7468.89 196.70 o 10 6 0 2137.46 2434.59 103.93 o 12 6 0 28980.51 29121.50 519.99 o 14 6 0 8082.96 8234.17 294.74 o 16 6 0 55.00 501.61 46.92 o 18 6 0 5896.02 6239.32 543.98 o 1 7 0 1282.00 1419.95 84.21 o 3 7 0 3059.29 3976.08 136.74 o 5 7 0 62.19 195.28 32.27 o 7 7 0 3014.95 3185.01 119.52 o 9 7 0 35675.13 35863.11 649.35 o 11 7 0 1953.14 2253.65 112.62 o 13 7 0 41.13 149.35 29.67 o 15 7 0 144580.58 146608.05 2958.37 o 17 7 0 634.65 700.97 103.94 o 0 8 0 355673.34 361212.88 7868.44 o 2 8 0 15693.92 14427.14 311.93 o 4 8 0 9509.44 9150.44 234.26 o 6 8 0 126711.53 125460.23 2064.75 o 8 8 0 231.07 494.60 62.70 o 10 8 0 7845.07 7778.71 245.93 o 12 8 0 28285.08 27223.48 575.12 o 14 8 0 4495.35 4314.14 208.83 o 16 8 0 7130.57 6898.99 331.81 o 1 9 0 1026.58 995.52 69.05 o 3 9 0 145403.61 143651.81 1926.78 o 5 9 0 3524.48 3361.01 139.90 o 7 9 0 2.27 221.36 31.92 o 9 9 0 141861.28 143794.52 2381.45 o 11 9 0 0.64 114.07 31.12 o 13 9 0 7877.43 7765.84 333.62 o 15 9 0 32813.94 32775.14 1139.11 o 0 10 0 27.56 320.80 34.33 o 2 10 0 3253.23 3261.84 130.26 o 4 10 0 802.30 1075.42 79.56 o 6 10 0 41312.23 41306.38 877.05 o 8 10 0 501.66 641.39 69.57 o 10 10 0 542.97 796.38 50.31 o 12 10 0 96602.12 97333.61 2040.53 o 14 10 0 1532.81 1483.89 143.12 o 1 11 0 41.72 388.31 53.17 o 3 11 0 129253.16 130197.63 2221.02 o 5 11 0 1029.76 1293.50 87.25 o 7 11 0 774.76 1009.77 63.38 o 9 11 0 25571.11 24731.37 639.17 o 11 11 0 5919.27 5364.33 231.65 o 0 12 0 44688.46 45691.19 2224.45 o 2 12 0 1282.99 1599.12 181.32 o 4 12 0 525.42 890.29 62.60 o 6 12 0 22350.68 21235.28 578.58 o 8 12 0 362.17 534.11 74.95 o 1 13 0 7895.05 8449.68 718.65 o 3 13 0 22022.31 19811.86 1272.70 o -21 1 1 14.87 190.47 48.90 o -19 1 1 2392.33 2746.14 163.75 o -17 1 1 34510.58 35615.98 838.16 o -15 1 1 218.14 519.51 41.76 o -13 1 1 317.43 588.81 60.74 o -11 1 1 257622.08 263729.41 3072.17 o -9 1 1 625.26 800.40 42.00 o -7 1 1 1309.63 1406.98 50.38 o -5 1 1 246950.98 264189.06 2999.76 o -3 1 1 1165.79 1345.48 55.04 o -1 1 1 20.61 70.65 18.96 o 1 1 1 301.04 729.85 40.08 o 3 1 1 11178.26 11233.66 153.76 o 5 1 1 9799.89 9287.82 147.01 o 7 1 1 15938.58 15520.91 231.27 o 9 1 1 508.26 680.13 41.90 o 11 1 1 10058.24 9804.88 186.56 o 13 1 1 12084.11 11724.59 323.62 o 15 1 1 937.26 1067.23 128.46 o 17 1 1 3009.45 3298.17 192.82 o 19 1 1 39685.83 42713.50 1006.06 o 21 1 1 37.91 224.38 198.98 o -20 2 1 4041.90 4296.69 238.78 o -18 2 1 725.66 1139.89 88.42 o -16 2 1 403.35 730.28 88.46 o -14 2 1 24620.55 24629.39 460.83 o -12 2 1 3360.20 3140.12 112.25 o -10 2 1 9308.47 9046.36 199.02 o -8 2 1 124740.71 129885.98 1557.76 o -6 2 1 1987.55 2076.58 76.02 o -4 2 1 55.10 95.82 28.88 o -2 2 1 27778.90 28599.82 371.23 o 0 2 1 309.48 432.25 31.10 o 2 2 1 1749.98 1826.09 57.60 o 4 2 1 382375.28 392449.25 5778.50 o 6 2 1 430.67 597.84 40.66 o 8 2 1 12543.13 11824.67 216.84 o 10 2 1 110535.08 109302.07 1258.57 o 12 2 1 3673.03 3543.80 114.22 o 14 2 1 6873.17 6787.10 239.31 o 16 2 1 2702.25 2765.50 242.24 o 18 2 1 18121.97 19868.59 634.23 o 20 2 1 2045.72 2222.38 131.91 o -21 3 1 698.30 598.70 60.90 o -19 3 1 210.21 488.80 50.78 o -17 3 1 6152.95 6913.11 288.20 o -15 3 1 1829.20 1845.62 88.21 o -13 3 1 302.55 480.92 52.80 o -11 3 1 291.13 1668.49 106.60 o -9 3 1 201.33 293.09 46.17 o -7 3 1 71.20 208.42 42.24 o -5 3 1 15923.17 16218.35 241.14 o -3 3 1 9.97 53.61 24.85 o -1 3 1 7396.19 7069.74 116.79 o 1 3 1 146529.56 152937.45 1753.64 o 3 3 1 3513.22 3632.32 81.65 o 5 3 1 7225.84 7173.27 142.13 o 7 3 1 152265.44 155868.06 1819.72 o 9 3 1 508.13 698.44 53.93 o 11 3 1 1360.20 1485.95 73.91 o 13 3 1 16161.34 15871.62 343.81 o 15 3 1 5134.57 4984.91 257.26 o 17 3 1 1885.30 2329.44 170.62 o 19 3 1 4.09 289.70 62.36 o 21 3 1 5208.54 3270.69 382.83 o -20 4 1 3683.41 4077.50 298.90 o -18 4 1 61.54 373.82 57.80 o -16 4 1 59.09 239.60 33.40 o -14 4 1 181.64 1040.29 116.21 o -12 4 1 587.13 903.21 85.94 o -10 4 1 35.49 183.32 42.16 o -8 4 1 531.43 1633.03 96.51 o -6 4 1 2500.78 2572.62 98.01 o -4 4 1 1294.65 1535.51 56.83 o -2 4 1 19595.22 20053.56 277.32 o 0 4 1 5910.82 5403.01 115.36 o 2 4 1 217.83 198.78 33.86 o 4 4 1 111422.95 112269.97 1331.00 o 6 4 1 7636.95 7261.38 146.51 o 8 4 1 13099.99 12675.89 222.47 o 10 4 1 43273.43 43700.56 681.49 o 12 4 1 8221.99 8041.72 221.87 o 14 4 1 687.00 1009.36 74.32 o 16 4 1 1403.28 2236.63 130.91 o 18 4 1 5135.11 5908.47 306.05 o 20 4 1 374.35 518.99 80.63 o -19 5 1 764.75 965.11 87.72 o -17 5 1 390.76 902.51 136.12 o -15 5 1 6959.60 7181.59 271.58 o -13 5 1 201.52 394.06 42.79 o -11 5 1 38651.45 38049.73 840.35 o -9 5 1 15374.51 14317.21 276.50 o -7 5 1 34.18 235.79 33.34 o -5 5 1 10231.68 10336.82 213.90 o -3 5 1 8176.03 8230.31 152.09 o -1 5 1 6599.21 6401.58 121.80 o 1 5 1 202839.14 205897.84 2375.46 o 3 5 1 10035.73 9500.20 185.24 o 5 5 1 366.53 518.79 50.40 o 7 5 1 207395.28 212769.08 2474.79 o 9 5 1 279.24 478.02 54.82 o 11 5 1 100.44 379.85 39.37 o 13 5 1 16747.10 17012.15 398.25 o 15 5 1 6529.32 6368.16 261.52 o 17 5 1 616.86 905.07 71.24 o 19 5 1 4379.04 4596.21 321.69 o -18 6 1 430.01 497.67 69.54 o -16 6 1 576.78 856.49 64.19 o -14 6 1 54278.59 54068.36 1038.93 o -12 6 1 984.55 1299.20 78.63 o -10 6 1 190.83 381.57 34.18 o -8 6 1 119231.83 115606.37 1535.42 o -6 6 1 96.69 329.93 45.05 o -4 6 1 272.31 323.57 63.13 o -2 6 1 17510.57 17650.14 279.68 o 0 6 1 5345.41 5019.43 126.56 o 2 6 1 9167.71 8562.92 180.81 o 4 6 1 32267.02 33843.96 492.67 o 6 6 1 9502.49 9097.80 200.32 o 8 6 1 787.73 1119.30 72.08 o 10 6 1 1518.52 2117.58 126.75 o 12 6 1 0.62 185.95 30.65 o 14 6 1 24.76 181.55 39.13 o 16 6 1 19969.29 19762.42 544.53 o 18 6 1 3462.12 3981.93 293.50 o -17 7 1 438.80 824.63 110.96 o -15 7 1 4719.78 4657.32 208.16 o -13 7 1 9995.79 9950.31 294.67 o -11 7 1 724.80 1016.90 100.65 o -9 7 1 7455.60 6857.69 220.64 o -7 7 1 13649.07 13468.14 285.31 o -5 7 1 6272.19 6349.43 192.60 o -3 7 1 5106.36 4644.01 206.16 o -1 7 1 6998.22 6713.57 184.50 o 1 7 1 32.15 174.20 46.24 o 3 7 1 47.24 180.29 36.67 o 5 7 1 3599.92 3593.99 116.93 o 7 7 1 1530.33 1823.68 87.18 o 9 7 1 2184.76 2335.31 103.89 o 11 7 1 4684.52 4573.18 156.08 o 13 7 1 1597.41 1949.04 104.26 o 15 7 1 254.62 391.19 68.86 o 17 7 1 3807.81 4148.91 275.42 o -16 8 1 42.27 72.31 45.76 o -14 8 1 26923.26 26297.97 650.77 o -12 8 1 5592.00 5693.92 232.18 o -10 8 1 503.26 698.98 69.07 o -8 8 1 81128.40 80601.32 1424.41 o -6 8 1 2159.62 2003.64 122.45 o -4 8 1 291.66 380.24 47.13 o -2 8 1 4172.08 4218.96 154.38 o 0 8 1 1762.84 1714.48 87.59 o 2 8 1 5189.00 4772.98 213.46 o 4 8 1 13560.72 14568.23 316.86 o 6 8 1 413.16 681.57 53.75 o 8 8 1 5185.56 5238.10 165.96 o 10 8 1 5394.48 5484.80 176.01 o 12 8 1 183.24 348.74 37.13 o 14 8 1 4915.04 4842.79 257.30 o 16 8 1 6971.69 7176.04 342.32 o -15 9 1 1395.97 1480.81 94.48 o -13 9 1 1799.46 2000.96 110.06 o -11 9 1 49481.50 48533.91 995.00 o -9 9 1 5210.33 5549.37 232.41 o -7 9 1 5841.28 5871.54 237.12 o -5 9 1 13264.46 12592.24 375.17 o -3 9 1 7254.44 6912.45 235.54 o -1 9 1 1840.42 1716.55 97.25 o 1 9 1 22107.42 21551.55 426.08 o 3 9 1 249.44 444.30 40.45 o 5 9 1 4623.70 4472.40 155.06 o 7 9 1 53429.87 54311.13 927.88 o 9 9 1 4299.00 4343.29 194.49 o 11 9 1 9273.46 8880.31 359.38 o 13 9 1 330.99 737.94 109.85 o 15 9 1 7615.41 7800.78 433.77 o -14 10 1 31.66 -61.40 61.40 o -12 10 1 62.77 446.85 76.93 o -10 10 1 4118.16 4342.37 219.92 o -8 10 1 3262.79 3384.61 170.91 o -6 10 1 248.04 529.23 69.83 o -4 10 1 86.55 311.07 34.57 o -2 10 1 7451.63 7822.86 349.97 o 0 10 1 5206.55 5280.37 203.99 o 2 10 1 783.60 936.66 70.42 o 4 10 1 26161.99 25976.37 504.39 o 6 10 1 8150.47 7479.33 278.35 o 8 10 1 3956.89 4452.07 201.13 o 10 10 1 9198.51 9418.43 328.06 o 12 10 1 1264.44 1637.74 111.05 o -11 11 1 1802.66 2043.57 121.13 o -9 11 1 733.79 848.75 54.99 o -7 11 1 1348.16 1483.46 148.02 o -5 11 1 1624.12 1899.19 111.78 o -3 11 1 129.04 423.87 31.49 o -1 11 1 6545.99 6256.06 232.36 o 1 11 1 5713.96 5853.53 239.25 o 3 11 1 2741.91 3114.96 168.58 o 5 11 1 14014.51 13392.43 412.21 o 7 11 1 6022.38 6268.19 252.63 o 9 11 1 2349.72 2419.06 127.46 o 11 11 1 6721.68 6380.38 295.15 o -8 12 1 11221.57 10852.72 419.36 o -6 12 1 335.51 561.58 54.56 o -4 12 1 2569.89 2481.89 130.72 o -2 12 1 389.60 806.44 81.58 o 0 12 1 652.06 925.51 73.68 o 2 12 1 4838.28 5562.59 248.64 o 4 12 1 33507.43 33075.92 939.09 o 6 12 1 133.21 286.23 54.13 o 8 12 1 25.40 111.83 137.95 o -1 13 1 492.39 778.98 133.90 o 1 13 1 9234.85 8454.90 736.63 o 3 13 1 7790.82 6308.35 628.24 o -22 0 2 1213.13 824.96 223.44 o -20 0 2 1965.74 2364.88 216.82 o -18 0 2 659.92 1421.56 166.63 o -16 0 2 166.37 1045.40 152.43 o -14 0 2 4035.14 3944.51 205.28 o -12 0 2 4479.50 4390.44 259.96 o -10 0 2 120709.97 118452.77 1907.22 o -8 0 2 910.09 1076.00 70.63 o -6 0 2 32190.33 33187.61 583.06 o -4 0 2 729411.00 642918.75 30226.62 o -2 0 2 6620.09 6779.88 139.04 o 0 0 2 1126.35 1186.48 47.23 o 2 0 2 184652.77 179631.63 8064.90 o 4 0 2 51319.64 51804.52 989.44 o 6 0 2 11281.94 11703.14 313.09 o 8 0 2 95863.62 97716.48 1564.22 o 10 0 2 21832.55 21257.26 443.18 o 12 0 2 34302.14 30822.83 1418.22 o 14 0 2 336.21 723.56 68.52 o 16 0 2 540.13 954.48 169.85 o 18 0 2 4990.79 5394.09 373.40 o 20 0 2 3097.31 3389.51 270.63 o -21 1 2 3006.61 3474.26 216.23 o -19 1 2 127467.14 137131.94 3184.10 o -17 1 2 103.31 763.06 149.79 o -15 1 2 918.45 1204.73 82.67 o -13 1 2 58123.61 57970.77 875.05 o -11 1 2 311.51 735.79 54.00 o -9 1 2 2264.42 2633.06 73.55 o -7 1 2 19764.81 22770.10 343.88 o -5 1 2 4214.20 4228.75 99.08 o -3 1 2 13920.42 13891.75 196.83 o -1 1 2 49578.68 53772.92 635.94 o 1 1 2 4820.97 5106.37 80.87 o 3 1 2 38342.13 38212.34 475.81 o 5 1 2 185810.08 183433.05 2698.45 o 7 1 2 51.23 272.91 43.26 o 9 1 2 3363.94 3252.82 100.85 o 11 1 2 291000.50 289162.59 3620.28 o 13 1 2 4147.25 3986.82 144.96 o 15 1 2 2696.66 3175.54 188.86 o 17 1 2 59221.13 61370.01 2238.01 o 19 1 2 18979.36 19148.94 588.05 o 21 1 2 1142.83 1250.37 174.04 o -20 2 2 234.04 360.78 82.11 o -18 2 2 58.35 288.46 49.54 o -16 2 2 169349.75 173835.13 2311.77 o -14 2 2 17.27 415.19 53.80 o -12 2 2 7280.87 7135.44 180.81 o -10 2 2 280690.75 282839.34 3272.76 o -8 2 2 1535.15 1640.47 95.13 o -6 2 2 3695.17 3470.03 97.13 o -4 2 2 327246.69 330941.69 5035.17 o -2 2 2 24694.63 26669.25 350.09 o 0 2 2 49788.70 51326.34 573.87 o 2 2 2 537889.44 522348.94 17181.14 o 4 2 2 7811.42 7458.51 148.27 o 6 2 2 34805.65 35482.86 442.87 o 8 2 2 399176.50 420893.88 4741.26 o 10 2 2 49297.82 48429.19 647.15 o 12 2 2 10390.21 9892.39 250.90 o 14 2 2 178738.97 180646.42 2973.42 o 16 2 2 21339.76 22791.36 802.57 o 18 2 2 7885.89 8295.30 339.77 o 20 2 2 61805.84 65903.90 1397.01 o -21 3 2 3575.04 3733.43 225.89 o -19 3 2 19256.53 19685.33 681.52 o -17 3 2 1161.81 1712.49 105.70 o -15 3 2 1368.16 1422.54 117.64 o -13 3 2 115719.15 114309.23 1452.67 o -11 3 2 1461.46 1518.58 80.85 o -9 3 2 17673.71 16992.94 299.96 o -7 3 2 954915.63 932408.25 12893.58 o -5 3 2 74609.22 76782.95 939.38 o -3 3 2 69663.62 76794.12 927.85 o -1 3 2 647829.69 619551.88 14349.57 o 1 3 2 15781.85 14249.54 216.15 o 3 3 2 59167.55 66360.76 754.32 o 5 3 2 260744.09 270669.31 2888.38 o 7 3 2 121021.20 119126.12 1599.27 o 9 3 2 117.95 468.38 80.13 o 11 3 2 6802.68 6700.66 205.11 o 13 3 2 32458.57 32056.37 797.44 o 15 3 2 29901.95 29931.89 644.56 o 17 3 2 19823.63 20525.54 591.50 o 19 3 2 1206.83 1779.36 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