#------------------------------------------------------------------------------ #$Date: 2016-04-06 16:46:36 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181883 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/72/2107267.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_2107267 _cell_angle_alpha 90.000 _cell_angle_beta 95.502 _cell_angle_gamma 90.000 _cell_length_a 8.5992 _cell_length_b 8.9125 _cell_length_c 15.8039 _exptl_crystal_F_000 888.00 _reflns_d_resolution_high 0.7286 _cod_data_source_file ps5046shelx2sup2.hkl _cod_data_source_block shelx2 #BEGIN Tags that were not found in dictionaries: _shelx_title ' s15mtw054p21 in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 499.27 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, 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 1 -11 0 165.89 627.61 331.80 o 0 -10 0 7837.00 6691.86 897.21 o 1 -10 0 345.03 346.58 161.85 o 2 -10 0 274.04 320.12 219.06 o 3 -10 0 1053.00 1144.87 415.71 o 4 -10 0 2229.46 2621.06 608.78 o 5 -10 0 1559.30 1629.94 320.60 o 6 -10 0 3540.91 3733.51 521.78 o 1 -9 0 3233.45 3159.70 265.99 o 2 -9 0 4024.43 3759.22 321.97 o 3 -9 0 2209.59 2130.55 259.94 o 4 -9 0 1835.06 1608.46 245.71 o 5 -9 0 2588.54 2959.30 422.62 o 6 -9 0 8299.56 8397.36 756.33 o 7 -9 0 3458.24 2497.35 457.18 o 0 -8 0 2026.88 1882.04 186.82 o 1 -8 0 10.53 47.02 33.22 o 2 -8 0 17520.90 16730.64 1328.77 o 3 -8 0 3402.93 3203.60 304.51 o 4 -8 0 3504.69 3476.31 417.62 o 5 -8 0 1127.99 1490.26 293.43 o 6 -8 0 756.16 928.19 252.67 o 7 -8 0 1258.18 1226.86 313.93 o 1 -7 0 15776.82 14146.06 554.69 o 2 -7 0 1147.39 1139.78 92.63 o 3 -7 0 1616.28 1678.57 256.48 o 4 -7 0 13218.58 13402.31 775.88 o 5 -7 0 18033.22 19022.48 998.99 o 6 -7 0 627.47 861.21 252.43 o 7 -7 0 1289.31 1637.57 369.94 o 8 -7 0 2104.87 2260.65 436.45 o 0 -6 0 32754.06 30654.45 726.54 o 1 -6 0 15021.45 14494.41 681.13 o 2 -6 0 9111.24 9433.16 476.49 o 3 -6 0 484.47 517.54 78.11 o 4 -6 0 12217.11 12551.26 394.28 o 5 -6 0 1831.32 2167.69 337.52 o 6 -6 0 18320.25 19424.84 1060.01 o 7 -6 0 11491.72 10852.04 856.45 o 8 -6 0 1642.69 1972.95 404.27 o 9 -6 0 356.89 429.06 236.93 o 1 -5 0 18338.14 17457.50 631.19 o 2 -5 0 3472.57 3659.17 178.62 o 3 -5 0 60376.95 62453.52 786.51 o 4 -5 0 1544.53 1748.09 149.39 o 5 -5 0 1395.32 1307.52 192.00 o 6 -5 0 4432.99 4517.02 496.28 o 7 -5 0 19451.37 19940.66 1137.00 o 8 -5 0 3328.53 3474.88 511.77 o 9 -5 0 5934.03 6466.37 743.46 o 0 -4 0 58182.23 55248.00 807.82 o 1 -4 0 14174.63 13863.31 488.17 o 2 -4 0 49026.39 50349.84 1592.99 o 3 -4 0 10878.50 11100.40 327.06 o 4 -4 0 33827.62 35299.21 662.26 o 5 -4 0 7859.23 8351.71 365.32 o 6 -4 0 18829.73 20061.75 1021.87 o 7 -4 0 665.32 527.50 173.05 o 8 -4 0 7268.06 7550.21 724.39 o 9 -4 0 13303.80 13561.78 1051.67 o 1 -3 0 95434.92 94183.73 1135.81 o 2 -3 0 7460.05 7483.14 276.86 o 3 -3 0 9245.48 9032.82 346.58 o 4 -3 0 166.58 187.65 52.99 o 5 -3 0 73688.23 75842.76 1712.53 o 6 -3 0 7627.39 8472.44 637.86 o 7 -3 0 5362.50 5733.87 579.47 o 8 -3 0 962.04 1094.33 285.80 o 9 -3 0 4586.83 4676.48 603.06 o 10 -3 0 412.00 480.31 225.25 o 0 -2 0 77215.38 75727.84 679.58 o 1 -2 0 25638.62 26950.28 331.40 o 2 -2 0 188056.62 185700.16 1808.24 o 3 -2 0 1619.11 1782.03 143.50 o 4 -2 0 47956.07 48721.24 782.85 o 5 -2 0 952.17 781.84 174.96 o 6 -2 0 14010.80 15207.92 827.60 o 7 -2 0 9882.08 9718.38 729.87 o 8 -2 0 30359.03 31150.96 1401.35 o 9 -2 0 635.98 639.53 225.25 o 10 -2 0 845.42 636.20 239.08 o 1 -1 0 59608.13 61422.84 714.38 o 2 -1 0 10335.32 10541.93 389.25 o 3 -1 0 116056.66 114718.41 1035.20 o 4 -1 0 31108.14 30952.63 523.01 o 5 -1 0 22998.12 22695.35 851.92 o 6 -1 0 6821.40 6654.22 302.60 o 7 -1 0 23346.34 22453.29 502.42 o 8 -1 0 2132.92 1968.66 357.79 o 9 -1 0 6869.97 6552.18 684.82 o 10 -1 0 1193.86 1322.93 347.30 o 2 0 0 34993.43 34386.05 650.97 o 3 0 0 5.27 29.08 34.32 o 4 0 0 81161.37 79970.02 1423.28 o 5 0 0 931.57 1057.86 187.59 o 6 0 0 59208.12 58685.46 1534.12 o 7 0 0 246.44 524.88 171.38 o 8 0 0 768.78 700.32 204.28 o 9 0 0 149.02 164.00 108.22 o 10 0 0 16802.36 16267.46 1133.19 o 11 0 0 61.47 58.40 158.75 o 2 1 0 9854.13 10472.57 335.86 o 3 1 0 117687.95 114837.10 1400.39 o 4 1 0 31608.06 31109.49 858.83 o 5 1 0 22209.17 21591.10 818.07 o 6 1 0 6226.38 6132.18 482.69 o 7 1 0 23216.38 23639.85 1044.52 o 8 1 0 2327.87 2211.31 351.35 o 9 1 0 6776.94 6795.31 668.61 o 10 1 0 1341.00 1473.33 344.20 o 11 1 0 2079.62 1836.13 408.08 o 1 2 0 25823.03 25783.70 723.68 o 2 2 0 183738.19 188702.11 1443.78 o 3 2 0 1449.77 1454.26 158.04 o 4 2 0 47371.61 46596.30 1026.40 o 5 2 0 1002.02 1017.10 184.02 o 6 2 0 13354.93 13272.88 695.07 o 7 2 0 10467.30 10192.72 674.10 o 8 2 0 30222.09 29145.12 1239.74 o 9 2 0 496.49 499.37 189.98 o 10 2 0 371.22 426.20 193.08 o 11 2 0 1887.26 1990.59 416.90 o 1 3 0 93360.05 93457.25 3470.35 o 2 3 0 7620.76 7842.34 310.47 o 3 3 0 9843.68 9934.96 322.75 o 4 3 0 197.50 161.37 62.93 o 5 3 0 72112.31 72200.75 1455.22 o 6 3 0 8027.45 7588.59 521.30 o 7 3 0 5024.29 4522.98 444.07 o 8 3 0 1094.74 1539.84 298.19 o 9 3 0 4351.81 4277.94 519.40 o 10 3 0 424.89 480.78 203.33 o 11 3 0 8587.82 8410.23 842.62 o 1 4 0 14038.97 12718.44 705.80 o 2 4 0 46029.85 49804.69 1058.34 o 4 4 0 33491.35 35125.48 1014.24 o 5 4 0 8130.85 8578.04 522.26 o 6 4 0 17741.34 18995.30 841.19 o 7 4 0 618.93 677.43 171.62 o 8 4 0 6653.16 6352.67 578.51 o 9 4 0 13996.97 13188.97 907.93 o 2 5 0 3565.03 3794.77 316.55 o 4 5 0 1660.52 1780.11 158.99 o 7 5 0 19149.32 19661.54 942.73 o 8 5 0 3622.26 3456.29 435.02 o -1 -11 1 723.57 668.38 357.31 o 0 -11 1 1046.29 1023.16 381.86 o 1 -11 1 1709.11 1707.41 504.14 o -6 -10 1 3995.19 3698.95 532.27 o -5 -10 1 29.95 25.27 92.01 o -4 -10 1 2447.93 2099.67 287.52 o -3 -10 1 1217.34 1160.84 391.40 o -2 -10 1 174.63 20.74 114.42 o -1 -10 1 4178.82 3068.18 432.39 o 0 -10 1 16867.79 13685.42 902.58 o 1 -10 1 1933.77 1850.06 343.94 o 2 -10 1 566.10 314.17 244.32 o 3 -10 1 2513.92 2484.48 596.63 o 4 -10 1 6460.74 6812.23 961.56 o -7 -9 1 3041.48 3526.85 533.70 o -6 -9 1 755.05 1025.45 274.36 o -5 -9 1 2009.73 1896.43 350.63 o -4 -9 1 11340.71 10675.71 622.73 o -3 -9 1 3354.17 3374.28 330.93 o -2 -9 1 460.91 390.44 118.11 o -1 -9 1 5210.05 5079.77 317.14 o 0 -9 1 2890.80 2318.28 340.66 o 1 -9 1 5066.42 4526.50 487.73 o 2 -9 1 11139.60 11642.76 844.05 o 3 -9 1 4780.12 4828.15 740.12 o 4 -9 1 359.38 328.54 116.33 o 5 -9 1 4331.98 4443.60 518.92 o 6 -9 1 7735.86 7904.18 731.78 o 7 -9 1 5173.03 4743.22 623.56 o -7 -8 1 933.36 1164.65 293.19 o -6 -8 1 630.34 727.73 215.24 o -5 -8 1 1294.10 1125.08 260.29 o -4 -8 1 4878.40 5016.39 494.61 o -3 -8 1 1174.28 1141.33 179.78 o -2 -8 1 17158.98 17281.03 1398.13 o -1 -8 1 14341.28 13435.73 321.09 o 0 -8 1 373.59 413.92 63.34 o 1 -8 1 3199.16 3045.50 167.48 o 2 -8 1 21169.51 19095.90 761.90 o 3 -8 1 8511.87 8044.02 676.96 o 4 -8 1 6199.12 6000.36 539.42 o 5 -8 1 2803.24 2822.96 399.26 o 6 -8 1 1449.35 1504.80 317.26 o 7 -8 1 812.54 882.43 278.41 o -8 -7 1 116.69 261.01 184.49 o -7 -7 1 1265.55 1223.77 302.25 o -6 -7 1 5240.01 5644.96 591.38 o -5 -7 1 17483.06 17809.92 962.28 o -4 -7 1 107.69 27.65 71.27 o -3 -7 1 2796.80 2165.74 533.82 o -2 -7 1 20424.62 18398.33 1173.21 o -1 -7 1 15025.57 13976.85 593.93 o 0 -7 1 5093.56 4683.32 190.75 o 1 -7 1 13778.05 12757.08 428.63 o 2 -7 1 1924.71 1907.20 148.25 o 3 -7 1 1335.93 1682.38 251.24 o 4 -7 1 19815.95 21134.39 969.43 o 5 -7 1 14947.47 14935.71 888.62 o 6 -7 1 37.28 -51.73 98.44 o 7 -7 1 1241.47 1168.23 294.14 o 8 -7 1 1465.36 1540.55 354.45 o -9 -6 1 3238.76 3261.31 542.76 o -8 -6 1 2582.69 3290.39 519.64 o -7 -6 1 855.56 1116.98 297.48 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1364.07 1568.20 269.35 o 6 -5 1 3415.35 3148.09 419.05 o 7 -5 1 12338.93 12902.70 907.22 o 8 -5 1 1100.09 1054.29 286.04 o 9 -5 1 2358.42 2467.08 462.67 o -10 -4 1 11756.26 11311.61 1017.10 o -9 -4 1 4879.77 5500.27 669.33 o -8 -4 1 11340.60 11461.30 893.39 o -7 -4 1 11162.55 11189.57 817.59 o -6 -4 1 23282.49 24328.48 1115.07 o -5 -4 1 577.55 539.07 93.65 o -4 -4 1 34218.66 34940.90 944.28 o -3 -4 1 2290.31 2431.33 140.27 o -2 -4 1 16261.52 15443.59 929.03 o -1 -4 1 58534.16 55175.25 501.02 o 0 -4 1 34514.23 34846.82 603.06 o 1 -4 1 3229.51 3342.12 234.31 o 2 -4 1 7898.07 7986.20 277.78 o 3 -4 1 26320.36 26876.65 680.41 o 4 -4 1 10545.55 10492.75 380.52 o 5 -4 1 6104.32 6451.35 532.51 o 6 -4 1 3122.83 3460.58 426.20 o 7 -4 1 572.97 592.58 195.70 o 8 -4 1 1747.84 1763.66 358.02 o 9 -4 1 6587.28 6428.70 725.11 o -10 -3 1 1065.28 835.47 280.56 o -9 -3 1 10133.52 10172.70 883.86 o -8 -3 1 2818.49 2714.98 428.34 o -7 -3 1 12920.11 12275.80 835.95 o -6 -3 1 2025.00 2553.84 351.83 o -5 -3 1 75051.70 77734.95 1462.13 o -4 -3 1 19784.85 20280.04 483.61 o -3 -3 1 5779.41 5873.84 222.23 o -2 -3 1 642.07 625.37 57.06 o -1 -3 1 66385.78 64504.19 971.10 o 0 -3 1 17348.48 17219.49 365.65 o 1 -3 1 29299.11 28885.54 625.71 o 2 -3 1 17964.26 18471.71 559.68 o 3 -3 1 694.09 841.04 96.50 o 4 -3 1 121.84 113.14 49.48 o 5 -3 1 28284.86 28425.98 1085.51 o 6 -3 1 7434.64 7425.55 604.73 o 7 -3 1 649.62 760.62 224.30 o 8 -3 1 45.29 144.93 129.91 o 9 -3 1 1164.83 1230.44 325.13 o 10 -3 1 364.28 287.71 186.88 o -10 -2 1 5315.45 4732.50 631.67 o -9 -2 1 3479.39 3103.51 478.16 o -8 -2 1 46032.89 45373.01 1674.28 o -7 -2 1 2820.86 2976.46 400.45 o -6 -2 1 16343.96 17106.98 882.90 o -5 -2 1 5769.27 6158.18 305.50 o -4 -2 1 42906.79 45328.26 1394.20 o -3 -2 1 10051.36 10583.37 360.53 o -2 -2 1 103011.40 103989.63 1700.02 o -1 -2 1 2.08 -8.58 29.32 o 0 -2 1 621.56 627.14 55.78 o 1 -2 1 16642.73 17225.92 431.20 o 2 -2 1 47202.10 48189.21 853.35 o 3 -2 1 1490.93 1509.60 125.57 o 4 -2 1 1439.08 1517.09 208.09 o 5 -2 1 620.16 571.12 152.32 o 6 -2 1 199.95 208.81 115.13 o 7 -2 1 5851.34 6501.40 608.07 o 8 -2 1 8505.96 8516.78 742.51 o 9 -2 1 1479.92 1388.00 332.28 o 10 -2 1 376.40 303.92 198.32 o -11 -1 1 5660.91 5370.60 712.47 o -10 -1 1 2815.18 3210.54 517.97 o -9 -1 1 20962.33 19832.44 1177.05 o -8 -1 1 1822.86 1611.59 321.55 o -7 -1 1 36518.84 33209.75 729.43 o -6 -1 1 12193.16 11413.56 360.53 o -5 -1 1 35551.74 36100.38 1111.73 o -4 -1 1 13586.84 13990.11 529.29 o -3 -1 1 62072.21 64329.24 749.49 o -2 -1 1 32513.13 33859.14 436.69 o -1 -1 1 23995.42 23724.94 457.66 o 1 -1 1 34094.04 33383.10 401.05 o 2 -1 1 2084.59 2376.45 100.12 o 3 -1 1 27326.56 26838.09 803.40 o 4 -1 1 22296.85 21595.14 572.90 o 5 -1 1 681.86 707.20 87.40 o 6 -1 1 7290.80 6894.82 291.06 o 7 -1 1 3369.39 3190.73 270.54 o 8 -1 1 1082.32 1145.58 269.59 o 9 -1 1 1291.01 1130.57 311.54 o 10 -1 1 991.64 1157.74 317.26 o -11 0 1 781.83 977.30 302.49 o -10 0 1 32595.42 32488.43 1584.17 o -9 0 1 2017.06 2161.49 379.24 o -8 0 1 6386.46 6676.13 615.22 o -7 0 1 2202.14 1841.37 297.24 o -6 0 1 65060.79 59153.13 1522.20 o -5 0 1 1375.70 1239.97 201.90 o -4 0 1 52922.67 54378.82 1304.33 o -3 0 1 1104.75 1109.83 142.78 o -2 0 1 39050.93 39275.39 681.25 o 2 0 1 611.60 713.90 100.11 o 3 0 1 1297.20 1275.25 160.90 o 4 0 1 5540.98 5251.42 375.42 o 5 0 1 42.05 93.20 81.52 o 6 0 1 10175.90 9459.51 624.75 o 7 0 1 7.24 60.07 91.29 o 8 0 1 3667.49 3688.60 273.18 o 9 0 1 262.10 360.17 184.02 o 10 0 1 7785.83 7849.60 794.71 o 11 0 1 88.51 46.00 94.15 o -11 1 1 5629.15 5721.95 712.71 o -10 1 1 2994.74 2927.12 466.72 o -9 1 1 20587.22 20406.90 1135.09 o -8 1 1 1768.31 1794.17 319.65 o -7 1 1 36220.83 35822.44 1266.43 o -6 1 1 12255.34 11845.07 660.75 o -5 1 1 36358.56 36795.45 1043.32 o -4 1 1 13791.57 13924.09 559.20 o -3 1 1 60125.68 59289.71 979.20 o -2 1 1 33598.71 33479.55 566.83 o 1 1 1 35030.30 36221.70 568.26 o 2 1 1 2019.17 2029.69 98.99 o 3 1 1 26519.94 26925.71 711.28 o 4 1 1 22949.65 22846.57 755.62 o 5 1 1 688.28 617.84 140.64 o 6 1 1 7149.08 6248.26 500.57 o 7 1 1 3160.58 3270.61 397.12 o 8 1 1 1220.92 1330.79 280.32 o 9 1 1 1208.07 1050.47 274.36 o 10 1 1 1143.69 1126.75 302.49 o 11 1 1 65.00 217.15 194.51 o -11 2 1 1341.94 1138.19 315.36 o -10 2 1 5056.06 5575.59 630.48 o -9 2 1 3309.68 2800.79 417.85 o -8 2 1 46078.62 42578.18 1481.44 o -7 2 1 2889.08 2591.50 337.52 o -6 2 1 16442.87 16844.06 768.49 o -5 2 1 5462.30 6032.78 409.99 o -4 2 1 42725.63 42542.66 935.34 o -3 2 1 9741.46 9343.91 371.13 o -2 2 1 107241.16 108018.66 928.91 o -1 2 1 3.66 187.59 72.22 o 0 2 1 180.90 150.17 30.75 o 1 2 1 16731.53 16127.06 574.46 o 2 2 1 49242.91 50659.67 490.08 o 3 2 1 1480.65 1502.48 97.48 o 4 2 1 1321.85 1301.71 182.59 o 5 2 1 700.11 880.04 170.91 o 6 2 1 367.66 365.65 117.99 o 7 2 1 6171.81 6201.54 540.37 o 8 2 1 7650.70 7369.05 643.35 o 9 2 1 1289.27 1281.21 301.77 o 10 2 1 434.88 368.27 202.13 o 11 2 1 661.59 789.70 288.66 o -10 3 1 1028.18 1100.29 297.00 o -9 3 1 9706.36 10247.31 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