#------------------------------------------------------------------------------ #$Date: 2016-04-06 19:38:30 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181911 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/10/2241050.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_2241050 _cell_angle_alpha 90.000 _cell_angle_beta 111.317 _cell_angle_gamma 90.000 _cell_length_a 13.7569 _cell_length_b 24.2730 _cell_length_c 17.8527 _exptl_crystal_F_000 2552.00 _reflns_d_resolution_high 0.8291 _cod_data_source_file hb7479Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ya08-p21-c in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 540.68 _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+1/2' '-x, -y, -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 0 716.69 762.76 46.94 o 3 0 0 148966.59 150604.91 1804.01 o 4 0 0 3392.98 2889.70 150.19 o 5 0 0 29631.74 30119.61 523.49 o 6 0 0 6345.93 6371.40 194.10 o 7 0 0 13167.48 11997.93 278.72 o 8 0 0 493.10 574.04 100.84 o 9 0 0 6744.66 6706.03 258.36 o 10 0 0 14470.59 14627.01 382.31 o 11 0 0 7504.31 7392.41 324.96 o 12 0 0 8729.95 9688.34 389.09 o 13 0 0 3356.55 3508.20 265.04 o 14 0 0 5397.24 5730.29 363.76 o 15 0 0 3355.59 4378.40 362.79 o 2 1 0 10026.40 10126.44 121.07 o 3 1 0 25706.97 24562.17 246.70 o 4 1 0 4522.57 4808.24 181.04 o 5 1 0 9830.14 9828.85 164.58 o 6 1 0 4627.34 4566.57 121.70 o 7 1 0 8665.31 9053.52 182.19 o 8 1 0 1489.64 1056.15 86.28 o 9 1 0 8593.91 8747.56 224.10 o 10 1 0 2674.72 2791.82 188.87 o 11 1 0 185.08 389.07 106.04 o 12 1 0 20630.12 21581.16 372.15 o 13 1 0 2702.27 3120.78 190.03 o 14 1 0 261.85 594.76 172.67 o 15 1 0 5891.85 5910.48 284.62 o 2 2 0 9168.38 10059.68 119.54 o 3 2 0 45367.85 46736.33 425.43 o 4 2 0 33277.89 32857.07 394.06 o 5 2 0 5594.07 4534.84 112.70 o 6 2 0 2045.93 1503.82 91.94 o 7 2 0 610.26 517.43 60.38 o 8 2 0 5548.45 5342.37 155.25 o 9 2 0 3048.14 3463.53 140.33 o 10 2 0 11935.79 12363.02 250.59 o 11 2 0 30570.20 30934.08 423.45 o 12 2 0 28.89 111.30 126.52 o 13 2 0 7745.16 8063.58 435.17 o 14 2 0 2576.36 2860.34 224.58 o 15 2 0 1449.28 1936.15 220.28 o 1 3 0 1503.26 448.63 60.03 o 2 3 0 9942.08 10139.48 121.07 o 3 3 0 63597.93 65638.33 579.30 o 4 3 0 2478.77 2925.56 103.14 o 5 3 0 41102.45 42931.35 423.44 o 6 3 0 2348.35 2473.61 96.29 o 7 3 0 2069.63 2724.22 107.75 o 8 3 0 20918.55 19493.72 297.65 o 9 3 0 17910.35 17276.09 272.73 o 10 3 0 458.91 647.91 101.68 o 11 3 0 19529.57 20466.83 370.30 o 12 3 0 4230.99 4818.26 203.59 o 13 3 0 1763.29 1739.41 171.79 o 14 3 0 501.04 444.64 173.97 o 15 3 0 851.23 1084.11 212.81 o 0 4 0 519.80 537.17 37.49 o 1 4 0 1753.91 1704.00 75.08 o 2 4 0 13443.77 13249.99 215.83 o 3 4 0 171.24 195.47 34.37 o 4 4 0 1657.58 1622.84 62.82 o 5 4 0 413.49 336.46 46.44 o 6 4 0 3660.50 3806.50 114.85 o 7 4 0 42031.27 40226.79 430.45 o 8 4 0 176.36 285.01 67.64 o 9 4 0 19312.01 18413.55 299.82 o 10 4 0 20047.95 20304.94 319.40 o 11 4 0 35.96 201.71 110.50 o 12 4 0 17390.17 18019.62 346.91 o 13 4 0 30.17 240.01 176.16 o 14 4 0 6039.25 6600.44 444.82 o 15 4 0 69.70 16.56 214.00 o 1 5 0 509.48 349.99 32.66 o 2 5 0 1527.10 1339.83 60.74 o 3 5 0 8940.17 9200.68 147.26 o 4 5 0 94.49 51.76 35.12 o 5 5 0 1237.64 1015.68 70.65 o 6 5 0 3.35 99.28 45.23 o 7 5 0 17882.84 18573.88 253.28 o 8 5 0 2821.68 2620.21 118.08 o 9 5 0 1597.87 1604.14 119.48 o 10 5 0 382.21 412.06 89.12 o 11 5 0 10292.02 10245.81 261.68 o 12 5 0 8921.32 9229.36 282.72 o 13 5 0 1716.22 1678.16 169.54 o 14 5 0 49.36 -60.72 175.49 o 15 5 0 1168.87 772.37 212.05 o 0 6 0 227482.88 249350.77 4166.42 o 1 6 0 1195.92 1450.94 55.20 o 2 6 0 43267.00 45457.97 596.85 o 3 6 0 4.78 8.05 32.09 o 4 6 0 4429.69 4175.92 124.57 o 5 6 0 6645.56 6728.76 134.79 o 6 6 0 8495.05 8837.72 166.61 o 7 6 0 1670.42 1633.51 86.37 o 8 6 0 13015.46 12840.70 223.94 o 9 6 0 1695.12 1552.01 104.34 o 10 6 0 59.59 -11.81 90.54 o 11 6 0 6883.51 6500.11 222.72 o 12 6 0 1791.18 1976.64 157.27 o 13 6 0 6962.14 6929.70 260.91 o 14 6 0 3487.08 3834.00 248.41 o 15 6 0 3.10 -67.77 232.42 o 1 7 0 88248.13 96552.59 878.02 o 2 7 0 6173.39 6499.45 109.97 o 3 7 0 5886.08 5786.24 121.30 o 4 7 0 1204.95 959.48 57.36 o 5 7 0 1397.06 1149.46 62.06 o 6 7 0 13277.01 13216.22 193.32 o 7 7 0 2138.57 2123.24 98.53 o 8 7 0 3362.23 3156.64 180.65 o 9 7 0 126.13 153.31 77.31 o 10 7 0 120.65 126.77 97.34 o 11 7 0 1283.01 1316.79 132.78 o 12 7 0 846.95 823.94 156.88 o 13 7 0 1523.82 1733.85 180.56 o 14 7 0 47.41 65.99 217.33 o 15 7 0 2935.82 3513.18 402.12 o 0 8 0 33716.10 35247.92 456.91 o 1 8 0 663.30 804.56 44.39 o 2 8 0 33851.17 34167.14 370.56 o 3 8 0 12376.56 11808.62 188.62 o 4 8 0 881.88 848.14 62.62 o 5 8 0 13141.84 12160.11 184.61 o 6 8 0 26.95 3.61 47.06 o 7 8 0 9667.05 9650.87 179.22 o 8 8 0 3263.12 2809.89 117.33 o 9 8 0 1523.27 1633.32 109.04 o 10 8 0 569.20 513.14 99.70 o 11 8 0 88.97 3.41 106.78 o 12 8 0 1195.07 1239.47 151.82 o 13 8 0 1366.16 1410.06 174.14 o 14 8 0 812.26 1023.40 198.23 o 1 9 0 34.28 98.91 27.69 o 2 9 0 62.74 14.45 37.88 o 3 9 0 3649.13 3753.52 89.91 o 4 9 0 3298.47 3150.72 101.64 o 5 9 0 20174.82 19660.65 251.24 o 6 9 0 598.41 612.20 58.95 o 7 9 0 6893.03 6750.45 159.67 o 8 9 0 2618.37 2457.80 148.99 o 9 9 0 6153.29 6036.85 188.38 o 10 9 0 3701.36 3457.94 248.53 o 11 9 0 256.44 476.34 116.92 o 12 9 0 1803.18 1706.37 160.25 o 13 9 0 6.99 -150.73 150.73 o 14 9 0 375.99 347.54 193.39 o 0 10 0 63874.72 72179.00 895.68 o 1 10 0 1758.17 1825.48 61.06 o 2 10 0 20068.44 20269.08 232.10 o 3 10 0 19240.56 20261.22 311.77 o 4 10 0 33731.29 34009.73 366.81 o 5 10 0 3704.80 3659.72 118.54 o 6 10 0 35655.74 35636.63 381.22 o 7 10 0 9326.18 9066.93 187.95 o 8 10 0 645.29 569.51 78.12 o 9 10 0 5752.55 5624.06 186.70 o 10 10 0 907.35 756.29 112.80 o 11 10 0 3103.71 3177.10 202.08 o 12 10 0 1431.88 1471.92 159.97 o 13 10 0 997.22 1119.47 176.66 o 14 10 0 32.69 38.74 202.43 o 1 11 0 3190.34 3682.56 81.37 o 2 11 0 188.88 213.58 33.45 o 3 11 0 3891.71 4083.89 105.55 o 4 11 0 782.94 746.42 52.61 o 5 11 0 766.46 764.08 61.90 o 6 11 0 162.23 163.21 45.60 o 7 11 0 261.32 222.35 58.44 o 8 11 0 3686.63 3149.87 135.40 o 9 11 0 3863.94 3711.07 228.83 o 10 11 0 3203.10 3225.89 193.30 o 11 11 0 1056.87 1297.78 141.62 o 12 11 0 1835.36 1420.38 147.18 o 13 11 0 7032.85 7211.19 285.36 o 14 11 0 467.95 214.85 200.11 o 0 12 0 8198.11 8613.85 176.76 o 1 12 0 3133.20 2918.53 78.63 o 2 12 0 3639.02 3334.24 89.65 o 3 12 0 849.68 952.95 58.66 o 4 12 0 20216.45 20245.44 252.24 o 5 12 0 108.77 272.27 48.07 o 6 12 0 916.31 706.34 64.69 o 7 12 0 4498.35 4290.66 145.49 o 8 12 0 24076.28 24124.50 323.17 o 9 12 0 4726.48 4514.21 173.06 o 10 12 0 6488.10 6544.69 224.08 o 11 12 0 9508.25 9216.57 324.21 o 12 12 0 3565.51 3993.62 200.18 o 13 12 0 1509.20 1511.31 191.55 o 14 12 0 4112.47 3852.42 264.97 o 1 13 0 55.20 85.73 34.68 o 2 13 0 17480.25 17065.08 201.88 o 3 13 0 3603.82 3437.16 100.01 o 4 13 0 6288.51 6981.87 137.07 o 5 13 0 4701.16 4708.49 124.62 o 6 13 0 1784.32 1699.46 84.60 o 7 13 0 3910.50 3756.09 143.32 o 8 13 0 137.13 336.59 76.97 o 9 13 0 36848.42 37258.26 452.22 o 10 13 0 274.52 612.20 129.86 o 11 13 0 5639.07 5210.14 219.94 o 12 13 0 1607.14 1809.56 175.76 o 13 13 0 1212.74 1321.13 200.23 o 0 14 0 9501.34 9474.50 197.08 o 1 14 0 24825.26 26613.43 301.31 o 2 14 0 2262.92 2180.32 77.10 o 3 14 0 10779.07 10635.66 158.28 o 4 14 0 100.75 101.44 40.27 o 5 14 0 1877.45 1898.00 87.11 o 6 14 0 32.70 28.23 54.22 o 7 14 0 8024.27 8086.32 192.58 o 8 14 0 3994.35 4234.83 149.19 o 9 14 0 8060.19 8652.67 234.18 o 10 14 0 16305.62 16429.08 332.39 o 11 14 0 970.30 890.31 144.22 o 12 14 0 306.22 418.03 182.66 o 13 14 0 1570.54 1317.60 196.79 o 1 15 0 102.74 65.78 39.79 o 2 15 0 9198.46 9044.11 144.47 o 3 15 0 222.03 238.04 51.70 o 4 15 0 10328.13 10424.96 189.76 o 5 15 0 895.11 940.97 64.75 o 6 15 0 3003.47 3321.84 124.52 o 7 15 0 1427.09 1532.91 94.67 o 8 15 0 10028.01 9979.61 227.57 o 9 15 0 1957.68 2160.79 124.67 o 10 15 0 5869.66 6326.10 225.04 o 11 15 0 110.97 61.01 119.65 o 12 15 0 1859.34 1879.20 172.81 o 13 15 0 4016.97 3696.64 361.71 o 0 16 0 3039.49 4220.85 151.40 o 1 16 0 3406.18 3574.20 100.43 o 2 16 0 14.26 -9.59 41.41 o 3 16 0 2518.35 2753.41 94.17 o 4 16 0 1176.33 1132.83 69.34 o 5 16 0 21004.47 20418.28 447.98 o 6 16 0 13317.27 13113.13 224.21 o 7 16 0 3060.45 3008.83 124.50 o 8 16 0 1703.74 1760.94 132.32 o 9 16 0 141.91 105.42 95.25 o 10 16 0 20.02 -45.07 108.08 o 11 16 0 9957.66 9937.58 281.92 o 12 16 0 4612.24 4570.92 232.83 o 1 17 0 16410.56 17157.01 217.58 o 2 17 0 7508.98 7553.72 139.75 o 3 17 0 3002.96 2866.11 95.94 o 4 17 0 14.50 -39.60 50.79 o 5 17 0 15028.23 15091.75 223.10 o 6 17 0 3166.03 3335.49 215.26 o 7 17 0 10637.15 10444.12 219.75 o 8 17 0 15026.48 14791.68 264.81 o 9 17 0 114.79 137.03 99.90 o 10 17 0 12.50 29.27 112.13 o 11 17 0 304.36 322.22 136.31 o 12 17 0 137.03 307.97 165.69 o 0 18 0 36633.94 38497.80 1107.21 o 1 18 0 8216.85 8167.28 184.83 o 2 18 0 833.41 697.71 70.27 o 3 18 0 2058.50 2066.59 90.99 o 4 18 0 17.35 212.22 60.23 o 5 18 0 3643.53 3638.20 130.35 o 6 18 0 2637.25 2606.94 134.54 o 7 18 0 6541.42 6260.54 178.82 o 8 18 0 2974.24 2849.61 145.07 o 9 18 0 5821.99 5902.56 266.74 o 10 18 0 10306.60 10015.67 281.74 o 11 18 0 17.51 101.02 175.53 o 12 18 0 8.92 -203.41 251.46 o 1 19 0 376.52 361.34 61.56 o 2 19 0 4959.12 4862.57 129.73 o 3 19 0 11614.93 11667.90 190.02 o 4 19 0 308.44 454.70 64.74 o 5 19 0 5680.40 5797.25 154.39 o 6 19 0 82.74 148.39 71.31 o 7 19 0 3107.99 2902.80 157.32 o 8 19 0 20.52 -18.68 94.22 o 9 19 0 26873.53 26725.21 399.55 o 10 19 0 328.88 315.26 132.95 o 11 19 0 2691.47 2619.96 174.68 o 0 20 0 1583.20 1758.94 123.58 o 1 20 0 5763.66 6275.27 142.97 o 2 20 0 1162.85 1174.41 75.64 o 3 20 0 8063.67 7926.74 163.52 o 4 20 0 8171.78 8356.93 175.55 o 5 20 0 87.14 156.49 76.74 o 6 20 0 10477.07 10317.76 210.29 o 7 20 0 2321.00 2435.53 139.08 o 8 20 0 14997.26 14849.64 295.21 o 9 20 0 3730.94 4155.55 220.13 o 10 20 0 9232.08 8488.67 288.28 o 11 20 0 9052.89 10065.76 470.74 o 1 21 0 13147.02 13846.44 210.77 o 2 21 0 22861.91 23705.86 295.28 o 3 21 0 6352.06 6588.61 179.39 o 4 21 0 7045.72 6868.20 166.63 o 5 21 0 138.36 145.91 73.28 o 6 21 0 1966.03 2084.94 140.35 o 7 21 0 1.97 -87.76 87.76 o 8 21 0 4056.96 3883.97 170.10 o 9 21 0 4436.92 4094.98 175.89 o 10 21 0 740.58 765.35 165.79 o 0 22 0 27978.65 28990.78 623.91 o 1 22 0 2731.80 3008.03 112.10 o 2 22 0 10954.42 10546.65 192.51 o 3 22 0 11469.87 11009.16 201.35 o 4 22 0 4002.33 4183.28 137.21 o 5 22 0 25.00 119.22 76.14 o 6 22 0 50.52 59.92 89.50 o 7 22 0 7833.04 7978.94 214.57 o 8 22 0 29.16 -28.42 114.93 o 9 22 0 614.21 734.33 128.13 o 10 22 0 626.73 450.63 203.14 o 1 23 0 1316.78 1243.03 85.27 o 2 23 0 2576.41 2597.63 114.40 o 3 23 0 1093.51 1290.04 89.40 o 4 23 0 551.65 643.10 95.61 o 5 23 0 78.90 62.58 80.38 o 6 23 0 97.89 133.37 93.93 o 7 23 0 19.74 111.52 107.60 o 8 23 0 496.40 365.89 118.79 o 9 23 0 1269.42 1506.60 181.29 o 0 24 0 771.56 697.30 110.79 o 1 24 0 564.70 574.17 85.68 o 2 24 0 2111.27 2340.18 109.68 o 3 24 0 0.86 -45.22 77.87 o 4 24 0 3.25 50.44 80.82 o 5 24 0 510.35 572.38 123.74 o 6 24 0 516.99 362.89 117.37 o 7 24 0 64.25 -81.71 114.09 o 8 24 0 889.26 507.54 139.13 o 1 25 0 1836.95 2090.24 109.75 o 2 25 0 393.79 391.84 81.44 o 3 25 0 142.29 286.25 121.13 o 4 25 0 1798.33 2107.19 113.01 o 5 25 0 91.10 -46.70 113.34 o 6 25 0 3683.57 3370.93 158.78 o 7 25 0 146.01 280.60 121.45 o 8 25 0 2834.84 2484.59 291.26 o 0 26 0 7.43 -27.94 115.07 o 1 26 0 80.27 100.50 80.42 o 2 26 0 33.54 159.03 88.67 o 3 26 0 99.64 52.63 91.04 o 4 26 0 189.00 75.47 110.21 o 5 26 0 4171.67 3870.49 160.45 o 6 26 0 1588.70 1458.74 131.42 o 7 26 0 49.43 -203.44 203.44 o 1 27 0 1029.99 1184.94 109.06 o 2 27 0 247.04 185.36 95.04 o 3 27 0 2066.06 2070.11 119.42 o 4 27 0 964.22 1146.98 110.01 o 5 27 0 4242.04 3992.47 270.10 o 0 28 0 167.64 265.22 223.90 o 1 28 0 521.78 574.96 105.98 o 2 28 0 316.59 164.16 136.58 o 3 28 0 148.67 13.57 153.25 o 4 28 0 3.28 94.64 159.01 o 1 29 0 6373.22 6431.46 257.80 o 2 29 0 157.11 -166.39 505.50 o -15 1 1 1505.29 1865.72 221.80 o -14 1 1 182.05 122.98 168.57 o -13 1 1 87.17 248.42 134.70 o -12 1 1 195.69 174.71 120.94 o -11 1 1 3535.19 3626.62 183.15 o -10 1 1 409.43 498.84 93.15 o -9 1 1 3342.42 3409.76 136.61 o -8 1 1 541.38 693.08 70.36 o -7 1 1 3001.23 2341.00 118.37 o -6 1 1 14.47 -20.77 45.29 o -5 1 1 124505.77 130429.02 1211.87 o -4 1 1 8589.50 8904.00 191.34 o -3 1 1 142175.97 149801.88 1457.49 o -2 1 1 1007.99 976.73 63.89 o 2 1 1 12131.32 11386.36 128.79 o 3 1 1 2337.38 2342.88 112.18 o 4 1 1 65112.67 64629.04 632.02 o 5 1 1 8589.46 8261.76 154.10 o 6 1 1 14635.99 14245.41 236.47 o 7 1 1 1046.57 1001.98 76.73 o 8 1 1 1133.11 856.69 86.91 o 9 1 1 177.46 166.66 78.91 o 10 1 1 1662.83 1749.63 122.05 o 11 1 1 2118.49 2250.45 145.35 o 12 1 1 33.35 47.17 119.16 o 13 1 1 190.84 -17.60 152.07 o 14 1 1 128.32 124.77 184.71 o 15 1 1 21.01 267.47 220.81 o -15 2 1 1504.25 1742.32 212.67 o -14 2 1 105.22 387.70 167.03 o -13 2 1 4912.74 5313.70 240.31 o -12 2 1 6176.50 6236.80 218.04 o -11 2 1 7558.97 7524.80 227.65 o -10 2 1 1257.58 1165.17 102.94 o -9 2 1 364.18 298.35 73.66 o -8 2 1 5223.04 5424.10 149.86 o -7 2 1 2160.11 2278.97 106.88 o -6 2 1 21930.86 21427.55 256.53 o -5 2 1 14.43 146.56 42.35 o -4 2 1 97566.95 103016.58 895.00 o -3 2 1 19304.89 19846.94 216.80 o -2 2 1 5594.07 5891.66 87.15 o 2 2 1 12013.37 11330.23 136.95 o 3 2 1 8340.57 7574.80 112.11 o 4 2 1 3922.11 3494.98 107.51 o 5 2 1 10678.15 10671.96 187.09 o 6 2 1 258.55 220.96 56.71 o 7 2 1 4849.42 5100.01 144.08 o 8 2 1 4946.89 5004.43 158.54 o 9 2 1 195.51 298.54 84.46 o 10 2 1 552.75 559.32 104.40 o 11 2 1 1744.10 1786.93 139.76 o 12 2 1 5873.08 6080.12 239.77 o 13 2 1 335.55 456.85 184.85 o 14 2 1 5241.40 5199.70 313.31 o 15 2 1 4731.38 5111.79 275.56 o -15 3 1 262.66 239.75 202.85 o -14 3 1 5373.03 5226.12 236.85 o -13 3 1 4.50 -95.56 141.14 o -12 3 1 8180.35 8420.80 261.49 o -11 3 1 4171.52 4472.60 229.02 o -10 3 1 5897.01 5930.54 189.06 o -9 3 1 12607.36 12886.80 230.93 o -8 3 1 811.08 968.38 80.39 o -7 3 1 11222.28 11372.79 187.71 o -6 3 1 973.69 796.67 59.94 o -5 3 1 6472.58 7060.36 160.72 o -4 3 1 2420.26 2246.10 119.59 o -3 3 1 20180.04 19575.87 214.39 o -2 3 1 481.43 348.34 25.29 o -1 3 1 155.62 208.11 19.48 o 1 3 1 538.34 371.92 26.25 o 2 3 1 9.87 63.81 27.49 o 3 3 1 4582.40 4419.54 92.03 o 4 3 1 850.68 764.93 52.18 o 5 3 1 12417.84 12469.73 179.40 o 6 3 1 26756.17 27372.35 336.73 o 7 3 1 3222.57 3338.50 151.32 o 8 3 1 7352.41 7640.57 183.60 o 9 3 1 5711.30 5767.10 181.60 o 10 3 1 15.63 108.61 98.54 o 11 3 1 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