#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/61/2016100.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_2016100_Fobs loop_ _publ_author_name 'Nawash, Jalal M.' 'Twamley, Brendan' 'Lynn, Kelvin G.' _publ_section_title ; ZnTe~6~O~13~, a new ZnO--TeO~2~ phase ; _journal_coeditor_code IZ3022 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first i66 _journal_page_last i68 _journal_volume 63 _journal_year 2007 _space_group_IT_number 148 _symmetry_space_group_name_Hall '-R 3' _symmetry_space_group_name_H-M 'R -3 :H' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 10.1283 _cell_length_b 10.1283 _cell_length_c 18.9485 _exptl_crystal_F_000 2676.00 _reflns_d_resolution_high 0.8336 _[local]_cod_data_source_file iz3022Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' bt809 in R-3' _shelx_refln_list_code 4 _shelx_f_calc_maximum 1632.54 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+2/3, -z+2/3' 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 2 0 1297.46 1752.54 83.31 o 0 3 0 197285.77 205589.61 2008.24 o -2 4 0 892.33 950.67 104.34 o -4 5 0 93165.55 91667.49 1109.07 o -1 5 0 1691984.50 1736703.00 15762.53 o -3 6 0 417940.53 424848.25 4258.46 o 0 6 0 27994.11 28485.86 647.11 o -5 7 0 75744.79 74344.12 1442.38 o -2 7 0 95034.96 92372.23 1137.49 o -7 8 0 204326.52 203522.02 2492.91 o -4 8 0 70624.24 70433.99 1076.39 o -1 8 0 115264.73 113660.65 1593.26 o -6 9 0 297794.25 309436.56 3563.19 o -3 9 0 15.83 1103.79 366.07 o 0 9 0 11792.94 13160.66 660.33 o -8 10 0 282469.72 289877.50 4396.76 o -5 10 0 36711.23 36974.98 910.36 o -2 10 0 161715.83 159109.36 2459.52 o -7 11 0 1764.21 2951.93 376.69 o -4 11 0 421921.94 421405.84 5827.46 o -6 12 0 41740.84 41744.15 1140.14 o -1 1 1 7.68 -14.34 41.75 o -3 2 1 47502.91 48823.03 638.55 o 0 2 1 11033.24 11455.14 259.63 o -5 3 1 8000.31 7546.68 230.14 o -2 3 1 3.13 -78.07 78.07 o 1 3 1 12335.11 13943.81 277.52 o -7 4 1 7866.02 7230.56 258.40 o -4 4 1 186.43 750.78 96.09 o -1 4 1 12021.45 11502.71 241.94 o 2 4 1 3093.43 3400.08 190.41 o -9 5 1 21101.75 21628.15 648.08 o -6 5 1 59074.56 56873.47 765.80 o -3 5 1 51129.53 52163.70 682.71 o 0 5 1 6885.74 7137.54 249.87 o 3 5 1 49378.28 48866.51 796.41 o -11 6 1 24885.04 25263.29 1030.56 o -8 6 1 5504.97 6098.42 327.33 o -5 6 1 8998.44 9693.50 315.58 o -2 6 1 2354.08 2720.86 165.03 o 1 6 1 32469.02 31814.97 644.33 o 4 6 1 34522.70 34568.05 943.87 o -10 7 1 1543.34 2245.24 317.08 o -7 7 1 195.12 516.85 146.11 o -4 7 1 61052.04 58693.05 819.13 o -1 7 1 6499.49 6995.24 360.16 o 2 7 1 692.93 1108.49 216.01 o 5 7 1 4564.77 5141.53 495.08 o -9 8 1 11186.79 11256.08 546.55 o -6 8 1 622.25 1111.12 179.94 o -3 8 1 10310.82 10850.76 358.03 o 0 8 1 101379.04 97583.47 1526.87 o 3 8 1 270.77 756.03 296.11 o -11 9 1 74911.35 74374.63 1607.37 o -8 9 1 63118.03 64554.67 1561.24 o -5 9 1 1941.26 2159.72 278.28 o -2 9 1 32644.18 31950.41 723.19 o 1 9 1 76.50 659.17 271.54 o -10 10 1 6331.56 6559.61 461.86 o -7 10 1 37855.84 36321.59 980.15 o -4 10 1 21320.58 21771.99 686.15 o -1 10 1 1370.84 2799.57 353.69 o -9 11 1 7832.09 8208.51 582.58 o -6 11 1 194.50 861.17 269.16 o -3 11 1 7638.63 8034.30 560.28 o -5 12 1 71220.91 68737.71 1572.86 o 0 1 2 6.21 784.80 177.28 o -2 2 2 195253.72 205247.44 1940.05 o 1 2 2 2409364.75 2425876.50 29985.56 o -4 3 2 74152.36 78336.51 890.04 o -1 3 2 74775.56 77007.36 845.41 o 2 3 2 3762.29 4507.00 180.14 o -6 4 2 50626.76 50293.66 710.16 o -3 4 2 153161.22 155340.92 1660.28 o 0 4 2 55310.54 53470.71 729.16 o 3 4 2 39576.88 38797.82 743.14 o -8 5 2 459407.63 461234.78 4978.85 o -5 5 2 208243.58 212785.50 2274.75 o -2 5 2 74972.91 75441.48 940.32 o 1 5 2 307435.53 316930.75 3315.88 o 4 5 2 373438.91 380301.22 4248.52 o -10 6 2 6279.87 8544.29 471.03 o -7 6 2 136460.25 133283.31 1731.27 o -4 6 2 1230246.63 1257267.25 11543.69 o -1 6 2 49.46 559.57 128.45 o 2 6 2 21650.65 21604.34 554.71 o 5 6 2 117857.36 120102.68 2022.41 o -12 7 2 227.68 1316.59 363.47 o -9 7 2 42544.11 41477.73 900.02 o -6 7 2 243978.13 241822.56 2814.73 o -3 7 2 60540.23 59844.70 871.77 o 0 7 2 450282.25 460465.69 4770.44 o 3 7 2 22030.22 22961.68 744.54 o -11 8 2 31746.99 32355.91 974.68 o -8 8 2 54332.14 52502.48 1027.97 o -5 8 2 9318.35 10276.56 370.47 o -2 8 2 338626.75 336632.88 3621.71 o 1 8 2 14137.27 13821.07 613.17 o -10 9 2 350276.88 345648.50 4323.55 o -7 9 2 90927.80 91606.95 1473.58 o -4 9 2 156833.28 155478.88 2169.30 o -1 9 2 79430.32 81179.80 1316.61 o 2 9 2 128997.59 129537.35 2336.68 o -9 10 2 148107.02 147384.31 2368.49 o -6 10 2 51843.82 52268.07 1303.19 o -3 10 2 25457.32 27139.12 762.72 o 0 10 2 105186.25 101891.23 2172.77 o -8 11 2 7832.03 7978.28 604.09 o -5 11 2 169224.44 169830.81 2604.26 o -2 11 2 7199.18 8720.35 646.74 o -7 12 2 363149.25 362563.97 7059.31 o 0 0 3 75.25 -133.55 133.55 o 1 1 3 12855.21 12736.40 192.54 o -1 2 3 13485.66 14136.18 213.96 o 2 2 3 407.66 704.89 97.82 o -3 3 3 47817.41 49426.67 589.45 o 0 3 3 1619.79 2053.49 131.28 o 3 3 3 66566.95 66073.77 864.39 o -5 4 3 2320.00 2737.68 149.81 o -2 4 3 891.88 1443.71 142.93 o 1 4 3 76.48 -64.11 123.65 o 4 4 3 493.41 879.21 170.95 o -7 5 3 72390.54 71035.86 1038.39 o -4 5 3 3799.56 4177.29 182.41 o -1 5 3 4578.72 4782.08 221.46 o 2 5 3 2796.39 3199.10 223.61 o 5 5 3 12924.80 12894.02 498.31 o -9 6 3 33094.89 32863.26 784.35 o -6 6 3 18573.50 18655.71 389.76 o -3 6 3 5041.30 5032.86 216.17 o 0 6 3 68876.59 65874.20 957.65 o 3 6 3 494.65 1070.71 205.06 o 6 6 3 40373.20 39185.40 1161.37 o -11 7 3 16508.04 15672.92 709.95 o -8 7 3 4696.53 5377.58 348.04 o -5 7 3 78.13 454.03 138.29 o -2 7 3 38353.89 37010.70 663.12 o 1 7 3 18024.56 16356.53 520.93 o 4 7 3 76418.83 76006.38 1491.14 o -10 8 3 676.29 1088.79 271.68 o -7 8 3 37663.70 34512.98 779.56 o -4 8 3 10680.64 11409.07 415.08 o -1 8 3 430.59 743.62 175.20 o 2 8 3 3495.95 3659.03 366.24 o -9 9 3 261.68 601.58 262.02 o -6 9 3 10629.85 10911.93 432.49 o -3 9 3 33656.58 31821.09 806.80 o 0 9 3 3716.08 3867.21 429.11 o -8 10 3 2900.06 4302.30 424.14 o -5 10 3 16076.54 16542.55 659.87 o -2 10 3 4260.02 4743.43 390.28 o -7 11 3 21383.72 19905.15 915.23 o -4 11 3 2627.19 3452.28 371.21 o -6 12 3 30179.72 27477.20 1001.36 o -1 1 4 113700.59 119214.20 1291.84 o -3 2 4 135636.78 134936.59 1429.91 o 0 2 4 175.01 382.29 107.08 o -5 3 4 403077.97 412324.72 4127.53 o -2 3 4 1553284.63 1537181.13 23654.06 o 1 3 4 32344.23 35080.46 485.25 o -7 4 4 43014.65 42551.82 697.09 o -4 4 4 11285.03 10360.43 289.09 o -1 4 4 38245.52 36258.31 533.68 o 2 4 4 923229.00 945810.13 9163.99 o -9 5 4 16891.15 17463.53 543.83 o -6 5 4 12406.78 12339.36 416.96 o -3 5 4 1870.01 2676.15 207.78 o 0 5 4 128690.48 130220.72 1537.69 o 3 5 4 717.11 1007.46 185.73 o -11 6 4 120202.94 116453.27 2552.02 o -8 6 4 367179.06 366693.28 4363.40 o -5 6 4 29473.79 26757.78 822.71 o -2 6 4 346002.38 346646.09 3414.77 o 1 6 4 141854.61 141462.55 1726.19 o 4 6 4 51885.54 52906.27 1063.44 o -10 7 4 132871.25 130361.33 2103.77 o -7 7 4 545359.63 532186.75 6053.44 o -4 7 4 104352.24 100385.67 1298.54 o -1 7 4 50897.21 51024.35 837.81 o 2 7 4 298786.50 301629.44 3542.75 o -9 8 4 76591.28 76135.85 1354.48 o -6 8 4 43907.94 43609.09 874.49 o -3 8 4 497888.84 498965.66 5402.59 o 0 8 4 4421.10 6098.83 501.87 o 3 8 4 638.11 1625.66 354.61 o -11 9 4 11706.70 13302.19 695.74 o -8 9 4 76074.22 74040.64 1437.81 o -5 9 4 343244.16 330366.31 4262.25 o -2 9 4 7542.02 8494.20 419.96 o 1 9 4 135615.84 134445.55 2369.73 o -10 10 4 20592.81 20553.32 761.03 o -7 10 4 95388.59 93217.55 1797.50 o -4 10 4 701.75 1623.18 281.70 o -1 10 4 309874.28 301049.19 4420.37 o -9 11 4 112168.30 109335.06 3273.60 o -6 11 4 30115.11 32692.81 1064.57 o -3 11 4 125825.63 127643.81 2143.70 o 0 1 5 1440.18 1474.80 83.97 o -2 2 5 4124.77 4581.22 145.22 o 1 2 5 18.10 -72.08 72.08 o -4 3 5 2341.21 2657.92 148.35 o -1 3 5 28411.56 28807.62 451.51 o 2 3 5 96128.50 96542.34 1142.99 o -6 4 5 10659.61 11092.28 306.60 o -3 4 5 1449.39 1555.18 131.07 o 0 4 5 1823.35 1652.83 120.78 o 3 4 5 4801.74 5140.24 244.92 o -8 5 5 11.46 131.65 139.32 o -5 5 5 19525.35 19313.74 394.17 o -2 5 5 10908.93 10681.43 298.62 o 1 5 5 1530.71 1953.22 178.69 o 4 5 5 20033.89 18983.21 528.13 o -10 6 5 76086.19 76896.09 1754.27 o -7 6 5 290.07 632.94 155.62 o -4 6 5 195.85 311.40 121.07 o -1 6 5 205.00 684.79 142.75 o 2 6 5 1164.72 1572.30 205.76 o 5 6 5 6706.80 7047.88 610.00 o -9 7 5 10425.26 10946.55 544.36 o -6 7 5 32394.41 30415.25 634.28 o -3 7 5 24591.03 23768.52 501.88 o 0 7 5 6632.13 7032.83 329.92 o 3 7 5 11516.46 11610.44 476.82 o -11 8 5 5026.90 5273.93 513.72 o -8 8 5 60348.71 59411.96 1459.49 o -5 8 5 17649.77 16899.25 499.94 o -2 8 5 1778.02 1947.16 238.48 o 1 8 5 86147.92 87523.32 1491.64 o -10 9 5 53913.11 52842.47 1247.30 o -7 9 5 8731.95 9543.76 497.85 o -4 9 5 15750.33 15133.23 496.88 o -1 9 5 8059.70 9330.63 441.84 o 2 9 5 4077.62 3825.80 463.31 o -9 10 5 13227.89 13691.82 616.17 o -6 10 5 32775.40 31792.87 1016.92 o -3 10 5 3.83 865.20 247.24 o 0 10 5 10181.13 10878.14 731.47 o -8 11 5 3673.92 4211.90 472.77 o -5 11 5 36764.48 37228.15 1135.79 o -2 11 5 38835.09 38141.95 1301.43 o 0 0 6 2665196.75 2767462.50 70674.78 o 1 1 6 39002.44 39395.10 512.82 o -1 2 6 53592.24 54967.02 666.87 o 2 2 6 3184.46 3593.29 233.37 o -3 3 6 47.25 328.51 66.00 o 0 3 6 263531.31 259117.64 2528.16 o 3 3 6 299554.22 299675.19 3272.53 o -5 4 6 1126908.88 1149365.75 13798.61 o -2 4 6 93892.91 92745.95 1172.69 o 1 4 6 3872.27 4756.87 189.54 o 4 4 6 302431.63 301621.00 3447.23 o -7 5 6 56098.56 56140.75 850.00 o -4 5 6 193278.16 196310.75 2148.09 o -1 5 6 1211852.25 1221527.75 11206.69 o 2 5 6 5754.89 5829.00 302.36 o 5 5 6 25037.98 25984.30 859.35 o -9 6 6 458.85 1099.17 282.36 o -6 6 6 18762.67 18103.10 511.61 o -3 6 6 141722.02 135367.20 2361.77 o 0 6 6 13792.24 13054.94 487.61 o 3 6 6 282334.91 283464.81 3357.04 o -11 7 6 366644.81 354745.16 5158.24 o -8 7 6 82.27 775.79 246.33 o -5 7 6 142857.64 138149.20 1696.33 o -2 7 6 29823.30 29345.99 645.36 o 1 7 6 164830.81 161299.19 2117.86 o 4 7 6 4762.13 5787.45 574.75 o -10 8 6 113810.76 115956.39 2170.38 o -7 8 6 216022.84 204508.80 2915.64 o -1 8 6 312411.19 308179.94 4366.76 o 2 8 6 226565.00 225428.31 2879.94 o -9 9 6 56369.50 54198.36 1238.50 o -6 9 6 282036.78 276383.41 4004.29 o -3 9 6 5394.80 5893.16 379.76 o 0 9 6 395.87 1185.63 272.83 o -8 10 6 206215.84 200974.36 3224.37 o -5 10 6 5961.01 6958.17 511.52 o -2 10 6 163429.25 163412.05 2390.74 o -7 11 6 46754.49 44738.89 1308.01 o -4 11 6 349359.09 356439.75 5503.96 o -1 1 7 9765.67 9455.85 261.59 o -3 2 7 1148.78 823.08 80.53 o 0 2 7 11076.62 10935.06 229.92 o -5 3 7 2444.36 2707.76 165.43 o -2 3 7 26101.89 27773.53 445.85 o 1 3 7 607.92 927.61 102.34 o -7 4 7 694.88 1313.63 161.02 o -4 4 7 3928.47 3542.88 159.09 o -1 4 7 10463.17 9995.83 253.54 o 2 4 7 4989.58 5491.97 215.63 o -9 5 7 228.97 271.06 225.30 o -6 5 7 61325.41 57893.01 1195.24 o -3 5 7 15315.76 15192.13 399.27 o 0 5 7 1036.57 1211.76 142.11 o 3 5 7 40364.46 39380.82 774.12 o -11 6 7 801.35 1426.35 340.24 o -8 6 7 35558.33 34961.27 786.87 o -5 6 7 9863.27 9748.57 330.25 o -2 6 7 26035.49 25081.62 479.05 o 1 6 7 29908.55 27723.45 624.46 o 4 6 7 16881.10 17814.55 667.94 o -10 7 7 1393.62 1853.40 352.82 o -7 7 7 376.18 716.06 189.79 o -4 7 7 44948.70 43462.24 821.22 o -1 7 7 20057.71 20494.18 571.27 o 2 7 7 1360.15 1586.05 228.78 o -9 8 7 2136.80 2595.78 348.11 o -6 8 7 6603.83 7119.52 392.49 o -3 8 7 14942.75 14640.62 468.35 o 0 8 7 34142.81 34077.91 818.05 o 3 8 7 2504.20 3029.56 436.90 o -8 9 7 15892.72 15766.91 629.39 o -5 9 7 3158.57 3655.98 341.40 o -2 9 7 54162.32 54466.50 1030.26 o 1 9 7 11468.21 12466.58 569.44 o -10 10 7 6312.47 5967.58 503.85 o -7 10 7 83977.53 78388.20 1633.20 o -4 10 7 23578.56 23201.43 739.78 o -1 10 7 4472.98 5564.22 472.52 o -6 11 7 1665.09 1520.19 346.34 o -3 11 7 12341.03 13457.06 666.11 o 0 1 8 861.37 615.13 80.40 o -2 2 8 251610.59 247946.61 2678.89 o 1 2 8 1748423.88 1721463.50 23294.38 o -4 3 8 318.05 605.90 120.33 o -1 3 8 10871.10 10758.94 261.25 o 2 3 8 281.12 953.52 177.02 o -6 4 8 185.58 515.30 123.58 o -3 4 8 174910.36 176320.03 2038.33 o 0 4 8 74510.15 71456.12 891.57 o 3 4 8 490.03 1157.23 351.35 o -8 5 8 253198.13 248227.38 3745.03 o -5 5 8 196615.67 194305.45 2439.94 o -2 5 8 5323.96 5366.43 212.93 o 1 5 8 456814.59 454902.28 4649.40 o 4 5 8 297974.78 284636.66 3845.50 o -10 6 8 51003.57 52911.93 1321.88 o -7 6 8 240056.70 237425.05 3009.35 o -4 6 8 744211.44 761714.06 7916.11 o -1 6 8 3409.71 3826.19 244.04 o 2 6 8 542.12 587.90 184.36 o 5 6 8 199705.28 193031.77 3207.39 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