#------------------------------------------------------------------------------ #$Date: 2016-04-06 16:45:17 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181877 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/58/2105884.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_2105884 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 7.5480 _cell_length_b 12.1960 _cell_length_c 12.2340 _exptl_crystal_F_000 832.00 _reflns_d_resolution_high 0.7031 _cod_data_source_file xk5015cmpd_2_3.0_kbarsup12.hkl _cod_data_source_block cmpd_2_3.0_kbar #BEGIN Tags that were not found in dictionaries: _shelx_title ' S3PTC2_2 3.0 kbar' _shelx_refln_list_code 4 _shelx_f_calc_maximum 210.78 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, 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 12007.27 11734.21 308.62 o 4 0 0 1498.67 1435.51 69.47 o 6 0 0 16327.02 17107.29 672.43 o 8 0 0 10723.63 11217.46 761.14 o 1 1 0 12041.01 11808.96 344.79 o 2 1 0 17978.61 17673.46 465.54 o 3 1 0 7848.81 7887.93 176.27 o 4 1 0 14435.71 14547.89 323.35 o 5 1 0 23907.72 24438.09 555.51 o 6 1 0 9366.40 9628.67 319.16 o 7 1 0 1900.56 1957.08 138.68 o 8 1 0 186.87 180.27 70.04 o 0 2 0 1762.23 1737.26 54.73 o 2 2 0 8436.44 8481.93 168.49 o 3 2 0 2303.40 2300.88 70.79 o 4 2 0 1773.39 1794.15 62.55 o 5 2 0 414.31 396.91 29.56 o 6 2 0 57.93 62.19 18.19 o 7 2 0 10106.76 9021.45 602.59 o 8 2 0 228.17 261.09 67.44 o 9 2 0 5851.98 6292.85 881.81 o 1 3 0 35587.54 34259.48 2374.28 o 2 3 0 5135.55 5219.12 142.66 o 3 3 0 11164.14 10587.13 340.22 o 4 3 0 23361.71 23378.42 503.46 o 5 3 0 18772.85 18017.24 430.73 o 6 3 0 7101.30 7062.92 257.34 o 7 3 0 328.09 397.39 75.39 o 8 3 0 74.40 56.05 48.46 o 9 3 0 122.26 0.18 74.35 o 10 3 0 79.66 103.10 110.77 o 1 4 0 4455.79 4673.24 115.96 o 2 4 0 20809.55 21399.72 534.96 o 3 4 0 1241.72 1291.40 57.54 o 4 4 0 1395.53 1291.04 62.99 o 5 4 0 7.26 10.68 5.85 o 6 4 0 4692.29 4850.89 235.37 o 7 4 0 394.79 297.94 66.33 o 8 4 0 6859.18 6888.72 436.58 o 9 4 0 103.05 130.35 110.80 o 10 4 0 2812.00 2736.71 591.54 o 1 5 0 174.00 179.68 14.98 o 2 5 0 15265.42 15068.95 643.51 o 3 5 0 18386.75 18748.88 520.98 o 4 5 0 19425.47 19693.49 493.42 o 5 5 0 12170.21 12571.57 374.34 o 6 5 0 2931.60 3085.38 152.70 o 7 5 0 1720.38 1578.21 166.12 o 8 5 0 244.21 259.41 67.03 o 9 5 0 128.15 70.97 82.18 o 0 6 0 1916.09 1925.03 100.62 o 1 6 0 20241.41 20045.66 482.91 o 2 6 0 49.87 64.93 10.46 o 3 6 0 6600.87 6363.52 194.03 o 4 6 0 8.51 18.14 7.09 o 5 6 0 48.51 57.14 16.77 o 6 6 0 714.37 738.20 68.63 o 7 6 0 4719.66 4685.70 336.15 o 8 6 0 261.79 288.65 72.81 o 9 6 0 3633.72 3804.61 655.02 o 1 7 0 2766.97 2753.70 95.23 o 2 7 0 16185.84 16164.91 476.83 o 3 7 0 13947.73 13125.03 433.22 o 4 7 0 9424.75 9674.46 305.88 o 5 7 0 4341.98 4360.46 191.64 o 6 7 0 6622.27 6860.37 296.42 o 7 7 0 1341.05 1131.73 111.71 o 8 7 0 448.92 414.66 127.22 o 9 7 0 110.17 147.94 120.79 o 0 8 0 23226.82 22569.73 754.25 o 1 8 0 384.97 374.10 29.16 o 2 8 0 15420.40 14973.94 602.08 o 3 8 0 1423.32 1467.26 83.52 o 4 8 0 162.07 153.77 28.10 o 5 8 0 2783.38 2850.19 150.41 o 6 8 0 2425.00 2330.12 151.73 o 7 8 0 0.37 -0.16 2.27 o 8 8 0 5696.69 6098.89 819.70 o 1 9 0 2860.05 2824.58 110.91 o 2 9 0 6392.31 6289.37 240.34 o 3 9 0 5616.89 5838.94 248.11 o 4 9 0 4544.58 4541.59 198.16 o 5 9 0 5084.54 5274.14 227.87 o 6 9 0 3765.61 3652.40 203.61 o 7 9 0 1238.34 1175.84 161.37 o 8 9 0 469.83 495.58 209.30 o 0 10 0 8.97 0.96 10.25 o 1 10 0 23535.29 22517.58 849.32 o 2 10 0 595.68 546.55 55.11 o 3 10 0 2678.21 2740.54 126.24 o 4 10 0 674.69 608.87 64.10 o 5 10 0 700.56 749.49 81.61 o 6 10 0 21.63 26.04 22.51 o 7 10 0 6980.37 6828.95 560.51 o 1 11 0 484.34 466.29 53.16 o 2 11 0 4194.79 3986.86 246.60 o 3 11 0 5856.34 5156.78 394.88 o 4 11 0 3766.09 3552.08 281.53 o 5 11 0 1878.19 1894.84 155.28 o 6 11 0 3201.17 3394.02 261.23 o 7 11 0 1777.46 1751.00 329.00 o 0 12 0 11825.78 12731.66 1299.50 o 1 12 0 15.75 21.84 13.21 o 2 12 0 10495.51 9607.69 781.61 o 3 12 0 36.29 31.35 25.41 o 4 12 0 3.18 -1.08 15.49 o 5 12 0 4.22 57.75 30.05 o 6 12 0 2780.36 2765.65 313.24 o 7 12 0 0.30 -10.04 23.93 o 1 13 0 464.54 454.98 70.53 o 2 13 0 2693.57 2361.93 330.26 o 3 13 0 1370.59 1133.19 123.31 o 4 13 0 3600.60 3508.59 346.07 o 5 13 0 2453.41 2553.74 397.52 o 6 13 0 1486.01 1523.27 300.82 o 0 14 0 903.66 766.14 350.23 o 1 14 0 7487.32 5905.07 1083.49 o 2 14 0 44.72 15.52 41.33 o 3 14 0 2093.14 2269.59 267.93 o 4 14 0 64.61 148.33 84.92 o 5 14 0 612.73 589.13 177.28 o 2 15 0 1304.40 1195.72 249.90 o 3 15 0 3969.47 3722.19 490.10 o 1 0 1 37729.26 35499.09 2427.29 o 2 0 1 3196.49 3149.70 114.48 o 3 0 1 310.09 296.19 20.57 o 4 0 1 19393.58 18770.58 523.57 o 5 0 1 114.15 159.62 19.48 o 6 0 1 3368.33 3611.15 171.78 o 7 0 1 3826.21 3675.90 187.48 o 8 0 1 2836.10 3000.12 269.13 o -9 1 1 1858.38 2231.28 499.23 o -8 1 1 1787.00 1812.00 237.82 o -7 1 1 3030.31 3033.61 208.63 o -6 1 1 4970.53 4919.19 210.05 o -5 1 1 11340.98 11394.21 280.25 o -4 1 1 16770.87 15297.21 660.37 o -3 1 1 10856.73 10783.85 300.45 o -2 1 1 6859.12 6900.02 218.17 o 1 1 1 34486.95 27778.11 1937.55 o 2 1 1 8375.59 8064.06 231.19 o 3 1 1 10578.22 10484.18 304.52 o 4 1 1 17867.32 18039.57 472.76 o 5 1 1 13118.00 12925.54 354.35 o 6 1 1 4421.93 4414.33 180.48 o 7 1 1 3118.78 3356.89 224.01 o 8 1 1 1619.25 1678.69 420.55 o -9 2 1 73.45 138.68 67.02 o -8 2 1 4820.44 4681.70 395.88 o -7 2 1 2811.00 2936.62 235.13 o -6 2 1 1644.40 1653.94 116.97 o -5 2 1 17766.58 18995.80 578.10 o -4 2 1 1294.85 1257.59 64.66 o -3 2 1 18553.10 17948.01 526.44 o -2 2 1 20106.87 20328.99 525.50 o -1 2 1 5649.50 5657.60 145.26 o 0 2 1 38279.20 39067.86 2679.38 o 1 2 1 5132.88 5270.65 212.76 o 2 2 1 16264.25 15902.61 422.96 o 3 2 1 18465.30 18609.20 508.82 o 4 2 1 1067.30 1035.55 53.46 o 5 2 1 16978.37 17251.80 442.70 o 6 2 1 1389.62 1399.41 88.92 o 7 2 1 3262.05 3112.03 276.73 o 8 2 1 4193.12 4971.59 679.30 o 9 2 1 110.26 164.74 122.45 o -10 3 1 715.83 787.59 314.53 o -9 3 1 2389.85 2564.93 315.49 o -8 3 1 2838.60 2740.25 325.99 o -7 3 1 971.67 1061.78 131.20 o -6 3 1 4528.05 4806.71 256.58 o -5 3 1 7718.18 7715.68 250.14 o -4 3 1 7860.44 7940.32 234.99 o -3 3 1 21782.83 21870.23 619.38 o -2 3 1 29743.58 30504.21 866.36 o -1 3 1 17150.54 17702.26 472.33 o 0 3 1 17238.51 17259.42 492.70 o 1 3 1 23277.62 24290.31 694.96 o 2 3 1 27631.00 28008.88 742.97 o 3 3 1 20837.18 19970.53 547.64 o 4 3 1 8792.90 8699.16 238.05 o 5 3 1 7349.60 7200.74 214.82 o 6 3 1 4336.06 4335.39 192.94 o 7 3 1 895.23 988.30 128.29 o 8 3 1 2852.32 2611.17 311.24 o 9 3 1 2501.37 3.34 1508.61 o -10 4 1 817.78 804.29 315.13 o -9 4 1 2892.24 3240.41 361.64 o -8 4 1 236.92 194.04 58.87 o -7 4 1 3701.78 3663.96 275.39 o -6 4 1 3273.42 3625.85 216.58 o -5 4 1 2744.08 2762.32 130.88 o -4 4 1 26663.63 27065.08 712.65 o -3 4 1 7213.15 7275.46 229.07 o -2 4 1 14864.89 15379.24 402.38 o -1 4 1 32944.50 32780.38 1111.29 o 0 4 1 3.98 3.59 3.19 o 1 4 1 27605.38 26224.80 643.84 o 2 4 1 14685.84 15042.41 370.87 o 3 4 1 8194.08 8143.86 207.42 o 4 4 1 24784.56 24474.52 837.56 o 5 4 1 3087.94 2952.71 124.48 o 6 4 1 4224.50 4350.39 199.51 o 7 4 1 2709.26 2738.93 232.96 o 8 4 1 216.99 176.69 72.23 o 9 4 1 2710.62 3106.03 567.15 o -10 5 1 1093.94 356.62 208.11 o -9 5 1 1336.16 1482.95 234.07 o -8 5 1 1286.43 1326.77 215.26 o -7 5 1 2503.43 2692.45 313.19 o -6 5 1 1789.95 1929.12 131.01 o -5 5 1 4203.74 4457.30 200.73 o -4 5 1 14254.15 15109.49 491.71 o -3 5 1 12640.52 12819.01 353.49 o -2 5 1 2542.61 2562.04 100.51 o -1 5 1 9137.72 9639.11 241.07 o 0 5 1 10081.35 10737.08 247.45 o 1 5 1 8364.80 8559.60 211.09 o 2 5 1 2682.81 2670.04 90.97 o 3 5 1 12907.75 12947.48 310.55 o 4 5 1 15278.25 16153.44 418.92 o 5 5 1 4236.25 4475.41 188.47 o 6 5 1 1715.50 1757.83 110.46 o 7 5 1 2282.18 2337.39 215.64 o 8 5 1 1472.63 1290.15 204.44 o -9 6 1 630.67 630.53 147.32 o -8 6 1 2663.11 2385.44 275.43 o -7 6 1 1155.86 1056.25 192.54 o -6 6 1 2321.96 2261.76 148.73 o -5 6 1 8605.68 8833.90 314.75 o -4 6 1 14.49 61.28 16.00 o -3 6 1 34716.62 35598.37 908.61 o -2 6 1 20383.79 21357.55 552.59 o -1 6 1 3120.37 3268.43 104.46 o 0 6 1 12248.64 12639.53 306.26 o 1 6 1 3638.89 3677.72 113.55 o 2 6 1 19406.82 19097.58 447.86 o 3 6 1 32343.80 32047.24 760.43 o 4 6 1 0.86 0.69 5.28 o 5 6 1 9329.64 9793.07 338.35 o 6 6 1 2292.92 2092.53 126.27 o 7 6 1 1284.16 1219.61 186.51 o 8 6 1 2818.02 2194.89 666.76 o -9 7 1 1113.34 1167.98 209.03 o -8 7 1 2004.67 2297.34 285.94 o -7 7 1 2353.40 2453.82 224.77 o -6 7 1 1869.52 1848.24 127.96 o -5 7 1 3908.46 3909.86 178.22 o -4 7 1 4924.93 5030.76 221.52 o -3 7 1 7458.37 7634.99 245.25 o -2 7 1 16630.24 16514.65 412.41 o -1 7 1 11585.02 11626.71 303.37 o 0 7 1 813.37 871.80 45.07 o 1 7 1 12118.88 11744.79 309.53 o 2 7 1 15723.51 16318.22 446.73 o 3 7 1 7242.00 7305.87 236.32 o 4 7 1 5815.77 5921.98 216.12 o 5 7 1 3812.50 3860.84 180.07 o 6 7 1 1062.38 1133.48 100.42 o 7 7 1 2444.81 2486.94 198.12 o -8 8 1 87.60 86.18 51.25 o -7 8 1 2495.22 2598.60 233.56 o -6 8 1 3987.22 4136.02 212.62 o -5 8 1 526.37 519.97 57.19 o -4 8 1 10385.61 11208.14 407.06 o -3 8 1 6028.16 6006.70 214.13 o -2 8 1 8122.97 8229.89 261.41 o -1 8 1 13222.37 12588.67 318.58 o 0 8 1 1119.59 1101.70 58.09 o 1 8 1 12549.26 12175.92 328.58 o 2 8 1 7547.52 7449.10 240.76 o 3 8 1 7736.67 7662.52 258.15 o 4 8 1 10094.71 10056.56 406.06 o 5 8 1 502.06 502.07 62.91 o 6 8 1 4360.35 4065.94 239.25 o 7 8 1 2806.53 2645.59 236.62 o -8 9 1 1620.01 1753.05 251.38 o -7 9 1 1714.28 1697.88 186.44 o -6 9 1 2659.38 2872.40 193.36 o -5 9 1 2086.92 2118.32 164.00 o -4 9 1 3174.53 3166.75 157.43 o -3 9 1 4822.76 4896.96 200.39 o -2 9 1 7478.48 7700.63 254.42 o -1 9 1 6362.11 6715.38 209.66 o 0 9 1 8367.58 8502.57 236.72 o 1 9 1 7576.44 7594.40 265.17 o 2 9 1 7402.80 7237.68 282.83 o 3 9 1 4523.93 4388.81 178.87 o 4 9 1 2589.97 2422.83 176.04 o 5 9 1 1962.96 1899.40 148.07 o 6 9 1 2665.32 2643.59 207.95 o 7 9 1 1611.54 1473.14 217.91 o -7 10 1 1693.09 1828.34 198.82 o -6 10 1 1421.51 1435.04 132.28 o -5 10 1 2665.79 2861.00 173.90 o -4 10 1 369.12 361.06 48.05 o -3 10 1 7777.84 7652.39 555.19 o -2 10 1 4004.32 4093.12 169.72 o -1 10 1 55.78 27.55 11.46 o 0 10 1 9686.54 9231.75 323.70 o 1 10 1 149.43 145.12 26.22 o 2 10 1 3948.99 3904.42 179.14 o 3 10 1 7974.16 7351.02 409.09 o 4 10 1 430.22 488.86 76.63 o 5 10 1 2475.40 2411.23 256.48 o 6 10 1 1676.73 1671.79 165.13 o 7 10 1 1761.69 1748.32 243.41 o -7 11 1 2314.84 2361.91 297.54 o -6 11 1 1929.97 2005.39 187.75 o -5 11 1 1435.62 1415.31 128.28 o -4 11 1 955.78 1018.44 95.92 o -3 11 1 3453.19 3495.58 187.94 o -2 11 1 7067.39 6776.52 484.83 o -1 11 1 6650.26 6144.72 398.51 o 0 11 1 2945.77 2809.51 184.29 o 1 11 1 6783.88 6487.49 293.74 o 2 11 1 7060.86 6513.19 392.01 o 3 11 1 3161.44 3027.56 284.27 o 4 11 1 1383.54 1332.60 157.91 o 5 11 1 1509.30 1466.74 183.18 o 6 11 1 1873.94 1963.02 245.71 o 7 11 1 2182.11 2093.90 277.43 o -6 12 1 2886.26 2698.50 501.48 o -5 12 1 285.02 291.43 66.08 o -4 12 1 2816.21 2888.53 195.58 o -3 12 1 1386.02 1407.64 124.79 o -2 12 1 1525.91 1421.20 111.07 o -1 12 1 4236.74 4105.84 230.31 o 0 12 1 350.18 350.29 59.67 o 1 12 1 4108.58 3642.48 452.90 o 2 12 1 2108.05 1840.37 159.53 o 3 12 1 1312.20 1122.63 124.62 o 4 12 1 2554.02 2340.97 299.30 o 5 12 1 249.55 210.91 66.19 o 6 12 1 2948.11 2922.81 324.41 o 7 12 1 1212.68 1126.06 200.72 o -6 13 1 625.73 721.83 256.83 o -5 13 1 1422.93 1310.15 335.14 o -4 13 1 1708.60 1511.65 257.77 o -3 13 1 1906.78 1897.96 285.99 o -2 13 1 2762.33 2381.41 282.15 o -1 13 1 4091.26 4416.12 369.17 o 0 13 1 2591.65 2277.34 218.64 o 1 13 1 4222.27 4128.30 330.86 o 2 13 1 2866.52 2603.23 434.75 o 3 13 1 1627.18 1245.36 247.96 o 4 13 1 1500.14 1425.79 253.24 o 5 13 1 1669.16 1977.53 253.12 o 6 13 1 619.72 688.47 147.53 o 7 13 1 845.84 851.52 233.12 o -5 14 1 2237.47 1942.99 432.17 o -4 14 1 22.58 -10.04 28.85 o -2 14 1 2690.51 2260.16 282.98 o -1 14 1 585.01 445.51 117.30 o 0 14 1 2545.56 2029.72 427.83 o 1 14 1 537.74 528.38 102.82 o 2 14 1 2163.37 1936.24 209.82 o 3 14 1 2727.83 2352.18 395.20 o 4 14 1 13.38 34.46 27.79 o 5 14 1 2127.45 2125.01 304.23 o 6 14 1 657.90 291.37 129.02 o -1 15 1 1111.18 1233.70 255.55 o 0 15 1 2170.02 1769.51 699.91 o 1 15 1 1030.79 1004.44 183.13 o 2 15 1 1050.53 1021.15 173.73 o 3 15 1 1044.92 1106.93 182.80 o 4 15 1 1031.36 1163.97 253.15 o 0 16 1 15.92 51.47 50.68 o 1 16 1 1774.11 2063.98 346.02 o 2 16 1 1448.35 1375.51 276.07 o 2 0 2 6787.21 6322.46 504.33 o 3 0 2 30088.83 27734.90 3290.10 o 4 0 2 78.22 95.40 15.67 o 5 0 2 31937.48 31174.21 1265.30 o 6 0 2 6611.41 6478.04 287.61 o 7 0 2 2508.01 2712.16 174.52 o 8 0 2 5.43 -51.03 30.15 o -9 1 2 2493.54 895.16 1085.64 o -8 1 2 3826.32 3925.69 382.11 o -7 1 2 6447.72 6795.25 402.19 o -6 1 2 3746.92 3910.19 228.49 o -5 1 2 275.26 289.29 34.82 o -4 1 2 1576.42 1684.19 106.32 o -3 1 2 6153.73 6006.69 287.29 o -2 1 2 7585.45 7691.24 445.73 o 3 1 2 4698.02 4640.80 287.60 o 4 1 2 1650.14 1617.60 98.84 o 5 1 2 323.05 354.96 39.32 o 6 1 2 3206.42 2887.75 150.32 o 7 1 2 5798.99 6066.44 317.69 o 8 1 2 4570.75 4723.02 743.38 o -9 2 2 15.05 -50.13 38.54 o -8 2 2 149.66 190.34 59.18 o -7 2 2 73.39 76.24 34.02 o -6 2 2 14214.68 14464.04 779.50 o -5 2 2 612.26 605.36 57.59 o -4 2 2 32992.87 34241.87 1208.27 o -3 2 2 2021.69 2121.61 105.91 o -2 2 2 28836.41 30030.18 1499.08 o -1 2 2 820.90 759.51 84.09 o 2 2 2 26807.51 25019.00 1290.18 o 3 2 2 2079.26 2009.58 138.04 o 4 2 2 34336.30 34720.14 1142.19 o 5 2 2 604.15 628.21 64.11 o 6 2 2 15599.74 15582.68 1289.54 o 7 2 2 50.24 26.50 16.34 o 8 2 2 340.49 361.59 80.76 o -10 3 2 965.99 847.15 188.43 o -9 3 2 1801.28 1612.41 245.85 o -8 3 2 3890.06 3716.91 372.47 o -7 3 2 6266.91 6283.72 614.26 o -6 3 2 5575.82 5707.82 435.39 o -5 3 2 1038.59 1024.26 70.67 o -4 3 2 3183.10 3354.02 174.01 o -3 3 2 2232.55 2312.87 108.75 o -2 3 2 19595.46 19896.97 833.57 o -1 3 2 28180.55 26404.18 1109.95 o 0 3 2 43144.88 38996.66 2762.80 o 1 3 2 24682.87 24345.75 1004.53 o 2 3 2 22328.86 22500.68 943.35 o 3 3 2 2177.10 2050.50 120.73 o 4 3 2 2742.88 2691.38 141.11 o 5 3 2 1528.33 1481.83 96.28 o 6 3 2 5059.85 5077.47 256.59 o 7 3 2 5177.82 5531.99 541.58 o 8 3 2 3805.26 3880.24 357.35 o -10 4 2 61.01 166.45 81.81 o -9 4 2 440.39 468.61 128.34 o -8 4 2 87.67 89.48 48.68 o -7 4 2 3300.99 3604.98 346.33 o -6 4 2 47.59 31.97 15.07 o -5 4 2 24885.77 26922.41 996.04 o -4 4 2 1303.30 1328.25 84.03 o -3 4 2 25541.36 25667.15 720.22 o -2 4 2 510.51 550.92 54.08 o -1 4 2 11887.00 11761.10 409.58 o 0 4 2 4269.50 4694.41 191.49 o 1 4 2 10978.83 10173.72 410.10 o 2 4 2 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