#------------------------------------------------------------------------------ #$Date: 2016-04-06 16:46:13 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181879 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/60/2106020.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2106020 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 11.153(2) _cell_length_b 7.7691(14) _cell_length_c 15.408(3) _exptl_crystal_F_000 804 _reflns_d_resolution_high 0.6598 _cod_data_source_file ao5002Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _title 'MOZTS in Pca21' _refln_list_code 4 _f_calc_maximum 804 _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+1/2 x+1/2,-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 0 0 -21-76.3203 149.598 1 0 0 -20 607.302 254.144 1 0 0 -19 2586.46 489.407 1 0 0 -18 53388.8 2353.89 1 0 0 -17 1110.13 347.095 1 0 0 -16 36845.1 1762.63 1 0 0 -15 705.239 285.835 1 0 0 -14 35099.6 1673.57 1 0 0 -13 1196.42 336.651 1 0 0 -12 161564. 4951.74 1 0 0 -11 528.428 233.361 1 0 0 -10 164998. 4926.37 1 0 0 -9 157.122 172.173 1 0 0 -8 47212.0 1794.59 1 0 0 -7 17.9346 131.068 1 0 0 -6 200815. 5600.26 1 0 0 -5 560.664 147.774 1 0 0 -4 132733. 3744.96 1 0 0 -3 503.926 106.946 1 0 0 5 201.851 99.1702 1 0 0 6 171176. 4935.81 1 0 0 7 471.732 183.768 1 0 0 8 36678.2 1566.50 1 0 1 -20 3933.04 601.544 1 0 1 -19-44.7485 228.371 1 0 -1 -19 21.8139 162.999 1 0 -1 -18 659.864 275.949 1 0 1 -18 443.464 301.498 1 0 1 -17 368.272 274.866 1 0 -1 -17 294.422 214.731 1 0 -1 -16 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79936.3 2265.51 3 -1 -1 8 3766.47 257.104 3 -1 1 8 4220.41 399.982 1 -1 -1 9 42048.0 1347.80 3 -1 1 9 45056.0 1710.31 1 -1 -1 10 17433.8 693.663 3 -1 -1 11 136406. 3738.71 3 -1 -1 12 27344.4 978.254 3 1 2 -19 5009.28 708.043 1 -1 2 -19 6320.02 809.721 1 -1 2 -18 511.600 273.513 1 1 2 -18 526.304 258.526 1 1 2 -17 2790.47 526.909 1 1 -2 -17 3273.40 453.216 1 -1 2 -17 2902.73 516.304 1 -1 -2 -17 3222.81 459.704 1 1 -2 -16 6659.97 632.809 1 -1 2 -16 7169.11 799.785 1 -1 -2 -16 5448.44 581.819 1 1 2 -16 7775.17 849.305 1 1 -2 -15 49169.8 1971.72 1 -1 -2 -15 48559.6 1983.62 1 -1 2 -15 50042.0 2320.83 1 1 2 -15 52421.8 2348.67 1 -1 2 -14 8367.24 828.828 1 -1 -2 -14 6796.44 609.647 1 1 -2 -14 7142.76 605.072 1 1 2 -14 8288.86 823.908 1 1 2 -13 36818.0 1840.35 1 1 -2 -13 35649.6 1506.72 1 -1 2 -13 34981.0 1800.48 1 -1 -2 -13 34524.5 1518.65 1 -1 -2 -12 3018.27 369.725 1 1 -2 -12 3250.96 360.224 1 -1 2 -12 2473.16 434.410 1 1 2 -12 3105.33 501.231 1 1 2 -11 24187.7 1386.76 1 -1 -2 -11 24768.1 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443.479 3 11 2 -4 23334.8 1476.34 3 -11 2 -4 20559.6 1065.36 2 11 2 -3 2419.79 494.786 3 -11 2 -3 2598.27 336.733 2 11 2 -2 16330.2 1225.24 3 -11 2 -2 14388.4 827.780 2 11 2 -1 2801.72 517.015 3 -11 2 -1 3013.19 360.844 2 11 2 0 18028.5 1285.04 3 11 2 1 2743.00 509.668 3 11 2 2 12560.8 1050.12 3 11 2 3 3785.19 583.919 3 11 2 4 23678.9 1498.25 3 11 2 5 445.703 285.077 3 11 2 6 41580.9 2112.50 3 11 2 7 2284.00 468.603 3 11 2 8 5555.69 707.595 3 11 2 9 8508.24 888.064 3 11 2 10 1395.59 374.736 3 11 2 11 577.217 278.218 3 -11 3 -10 396.651 274.477 1 11 3 -10 245.148 281.756 3 11 3 -9-128.175 296.033 3 -11 3 -9-57.2756 289.237 1 -11 3 -8-136.987 333.948 1 11 3 -8 355.983 268.071 3 -11 3 -7 63.1594 250.522 1 11 3 -7 503.268 312.742 3 -11 3 -6 903.006 360.325 1 11 3 -6 1429.89 408.208 3 11 3 -5 10.7912 275.508 3 -11 3 -5 303.989 195.475 2 11 3 -4 921.935 367.721 3 -11 3 -4 532.055 198.621 2 11 3 -3 102.900 232.418 3 -11 3 -3 53.6933 169.571 2 11 3 -2 2404.53 478.368 3 -11 3 -2 2233.80 346.364 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2836.05 557.646 3 11 5 2 31909.4 1935.22 3 -11 6 -7 21.6794 282.047 1 11 6 -6 2370.62 541.020 3 -11 6 -6 1930.46 562.592 1 -11 6 -6 1601.86 404.733 2 11 6 -5-28.6727 208.143 3 -11 6 -5-135.260 226.256 1 -11 6 -5 247.180 271.178 2 11 6 -4-126.106 269.466 3 -11 6 -4-262.853 241.413 2 11 6 -3 571.669 294.929 3 -11 6 -3 808.261 305.960 2 11 6 -2 156.388 182.303 3 -11 6 -2 388.297 193.586 2 11 6 -1 699.683 268.835 3 -11 6 -1 2115.67 433.699 2 11 6 0 173.299 271.470 3 -11 6 0 149.761 207.584 2 12 0 -2 11163.4 1066.32 3 12 0 -1 14069.2 1199.99 3 12 0 0-467.159 358.090 3 12 0 1 15768.7 1237.19 3 12 0 2 10493.7 1003.50 3 12 0 3 12822.2 1118.74 3 12 0 4 39117.4 2083.92 3 12 0 5 7507.06 839.378 3 12 0 6 3303.29 547.513 3 12 0 7 23201.0 1545.89 3 12 0 8 13239.0 1136.40 3 12 0 9 28024.4 1727.12 3 12 1 -5 15793.5 1298.30 3 12 1 -4 7223.70 855.176 3 12 1 -3 7864.20 866.144 3 12 1 -2 16540.9 1290.98 3 12 1 -1 2947.10 575.258 3 12 1 0 3900.01 611.641 3 12 1 1 1753.20 424.876 3 12 1 2 17244.9 1330.16 3 12 1 3 7436.79 843.431 3 12 1 4 6941.46 835.180 3 12 1 5 16819.0 1293.47 3 12 1 6 3487.19 598.304 3 12 -1 6 3158.10 564.538 3 12 1 7 8537.50 923.761 3 12 -1 7 6941.78 820.903 3 12 1 8 1615.32 447.242 3 12 1 9 5747.74 767.993 3 12 1 10 18028.5 1378.26 3 -12 2 -8 637.136 360.101 1 12 2 -8 224.197 292.174 3 12 2 -7 2488.82 498.164 3 12 2 -6 1584.56 399.774 3 12 2 -5 125.490 228.185 3 12 2 -4 13601.9 1192.06 3 12 2 -3 5700.57 761.174 3 12 2 -2 12825.4 1144.53 3 12 2 -1 20944.5 1488.92 3 12 2 0 1099.05 414.160 3 12 2 1 19126.6 1412.63 3 12 2 2 13463.3 1170.96 3 12 2 3 5921.59 758.917 3 12 2 4 13543.0 1164.57 3 12 2 5-67.8963 256.655 3 12 2 6 2766.70 542.917 3 12 2 7 1264.06 403.494 3 12 2 8 573.787 281.558 3 12 2 9 2401.77 526.688 3 12 2 10 15764.7 1297.56 3 12 2 11 3533.37 602.243 3 12 3 -9 2699.89 552.441 3 -12 3 -8 9803.82 1126.15 1 12 3 -8 8553.34 956.336 3 12 3 -7 10934.2 1086.74 3 -12 3 -7 11222.8 1171.19 1 12 3 -6 4534.76 693.687 3 12 3 -5 19932.6 1478.47 3 12 3 -4 23515.7 1614.91 3 12 3 -3 29778.6 1849.21 3 12 3 -2 4650.80 679.217 3 12 3 -1 5523.24 742.405 3 12 3 0 4235.83 660.886 3 12 3 1 4902.94 702.319 3 12 3 2 5046.00 725.754 3 12 3 3 25052.9 1658.73 3 12 3 4 22282.6 1565.03 3 12 3 5 21186.9 1536.49 3 12 3 6 4613.82 714.135 3 12 3 7 12525.1 1178.30 3 12 3 8 9298.94 1025.20 3 12 3 9 2461.96 562.231 3 12 3 10 3216.22 602.955 3 12 3 11 2504.84 552.902 3 12 4 -8 3747.33 648.247 3 12 4 -7 3887.42 652.792 3 -12 4 -7 3326.93 660.860 1 -12 4 -7 3783.32 547.220 2 -12 4 -6 2143.06 544.011 1 12 4 -6 1354.53 413.084 3 -12 4 -6 1271.83 331.711 2 12 4 -5 1639.92 473.934 3 -12 4 -5 1375.20 329.559 2 -12 4 -5 1427.87 449.228 1 12 4 -4 7784.18 913.962 3 -12 4 -4 6881.75 882.418 1 -12 4 -4 6864.92 682.332 2 12 4 -3 1807.72 462.166 3 -12 4 -3 2155.99 398.265 2 12 4 -2 15329.4 1268.39 3 12 4 -1 23389.7 1606.21 3 12 4 0 193.470 307.530 3 12 4 1 22663.5 1611.13 3 12 4 2 17466.3 1406.24 3 12 4 3 3263.80 618.277 3 12 4 4 8067.18 954.524 3 12 4 5 1486.55 446.388 3 12 4 6 1534.15 412.532 3 12 4 7 3057.73 632.864 3 -12 5 -8 911.747 308.990 2 -12 5 -7 2581.04 495.350 2 -12 5 -6 4982.86 824.088 1 -12 5 -6 3367.66 526.202 2 -12 5 -5 6407.43 892.657 1 -12 5 -5 4700.81 609.062 2 -12 5 -4 2199.72 556.322 1 -12 5 -4 1756.64 358.410 2 -12 5 -3 388.445 258.878 1 -12 5 -3 287.137 218.183 2 -12 5 -2 4933.68 733.313 1 -12 5 -2 6049.70 655.598 2 -12 5 -1 57.1700 172.308 2 -12 6 -4 16003.0 1185.42 2 -12 6 -3 2613.87 456.403 2 -12 6 -2 2202.09 438.846 2 -12 6 -1 10755.7 945.962 2 13 0 -1-183.246 324.362 3 13 0 0-291.594 362.187 3 13 0 1-60.0885 339.006 3 13 0 2-194.836 332.920 3 13 0 3-97.3264 250.721 3 13 0 4-342.289 273.794 3 13 0 5-234.125 304.208 3 13 0 6 4.92615 230.579 3 13 0 7-185.335 274.353 3 13 0 8-389.051 356.689 3 13 0 9-243.157 309.275 3 13 1 -4 2469.40 535.533 3 13 1 -3 6369.24 847.464 3 13 1 -2 4749.55 729.031 3 13 1 -1 1853.73 456.767 3 13 1 0 34231.2 2039.08 3 13 1 1 2140.49 517.572 3 13 1 2 4597.93 708.781 3 13 1 3 5112.82 727.877 3 13 1 4 3018.18 585.924 3 13 1 5 2642.59 574.322 3 13 1 6 8845.10 994.475 3 13 1 7 2132.99 540.082 3 13 1 8 8816.98 999.050 3 13 1 9 1600.04 440.414 3 13 2 -6 4047.33 683.753 3 13 2 -5 3514.59 663.181 3 13 2 -4 23702.9 1681.73 3 13 2 -3 1068.39 426.365 3 13 2 -2 10308.8 1109.08 3 13 2 -1 1821.63 558.235 3 13 2 0 211.308 322.625 3 13 2 1 1091.36 388.423 3 13 2 2 13132.1 1238.72 3 13 2 3 1400.89 417.461 3 13 2 4 25054.7 1748.41 3 13 2 5 3297.93 611.105 3 13 2 6 6484.07 857.068 3 13 2 7 2994.63 607.647 3 13 2 8 9887.37 1071.29 3 13 2 9-0.53966 202.788 3 13 3 -4 747.401 327.151 3 13 3 -3 729.399 356.485 3 13 3 -2-212.848 358.303 3 13 3 -1 1008.43 388.979 3 13 3 0 517.885 324.522 3 13 3 1 323.557 272.911 3 13 3 2-199.890 287.001 3 13 3 3 699.872 320.051 3 13 3 4 379.669 275.095 3 13 3 5-36.9116 253.838 3 -13 4 -4 13935.9 1322.36 1 -13 5 -4 4097.80 731.983 1 14 0 1 40106.2 2352.30 3 14 0 2 15245.7 1380.56 3 14 0 3 3962.39 694.519 3 14 0 4 3687.62 679.136 3 14 0 5 1488.06 420.860 3 14 0 6 1354.11 458.877 3 14 0 7 9659.59 1082.41 3 14 0 8 790.071 387.521 3 0 0 0 0.00 0.00 0