#------------------------------------------------------------------------------ #$Date: 2016-04-06 16:45:48 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181878 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/59/2105977.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_2105977 _cell_angle_alpha 90.000 _cell_angle_beta 92.435 _cell_angle_gamma 90.000 _cell_length_a 4.9164 _cell_length_b 16.4161 _cell_length_c 12.0388 _exptl_crystal_F_000 560.00 _reflns_d_resolution_high 0.7999 _cod_data_source_file gp50782sup3.hkl _cod_data_source_block 2 #BEGIN Tags that were not found in dictionaries: _shelx_title ' k13_43 in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 205.93 _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 0 -20 0 658.68 489.07 195.72 o 1 -20 0 169.01 414.82 119.38 o 1 -19 0 1003.11 1048.65 173.99 o 2 -19 0 986.83 1099.55 181.60 o 0 -18 0 6900.18 6451.87 475.96 o 1 -18 0 273.07 396.95 100.69 o 2 -18 0 971.81 988.42 171.02 o 1 -17 0 2087.92 2385.67 256.51 o 2 -17 0 990.02 910.64 151.34 o 3 -17 0 1823.04 1814.27 223.42 o 0 -16 0 968.54 1154.86 236.85 o 1 -16 0 1723.80 1684.17 204.80 o 2 -16 0 1476.87 1308.62 186.45 o 3 -16 0 1085.79 1237.97 180.01 o 1 -15 0 3710.53 3814.92 301.08 o 2 -15 0 2981.72 3369.59 298.78 o 3 -15 0 1595.56 1741.14 350.75 o 4 -15 0 281.74 405.65 160.69 o 0 -14 0 5648.77 5213.16 253.91 o 1 -14 0 1472.40 1466.61 123.70 o 2 -14 0 2303.41 2469.33 170.22 o 3 -14 0 175.05 139.39 94.87 o 4 -14 0 162.12 61.76 75.07 o 1 -13 0 3215.60 3412.10 173.21 o 2 -13 0 3910.67 4171.35 207.55 o 3 -13 0 1160.59 1392.74 157.48 o 4 -13 0 558.22 660.30 245.55 o 0 -12 0 1997.06 2103.73 183.94 o 1 -12 0 1447.78 1553.61 121.47 o 2 -12 0 5370.91 5642.87 217.20 o 3 -12 0 2016.04 1913.59 190.69 o 4 -12 0 2711.59 3103.91 272.31 o 1 -11 0 11606.48 11138.61 296.58 o 2 -11 0 832.74 852.82 144.49 o 3 -11 0 3489.37 3881.39 318.35 o 4 -11 0 185.16 211.29 62.65 o 5 -11 0 81.56 68.22 86.13 o 0 -10 0 17985.92 18267.59 450.52 o 1 -10 0 520.41 519.90 63.53 o 2 -10 0 1903.15 2271.12 184.29 o 3 -10 0 1419.85 1393.28 244.02 o 4 -10 0 1468.22 1403.68 172.61 o 5 -10 0 762.36 842.19 112.28 o 1 -9 0 344.07 310.28 43.78 o 2 -9 0 3693.58 3726.51 214.49 o 3 -9 0 8982.63 9588.23 285.59 o 4 -9 0 1615.72 1803.59 207.34 o 5 -9 0 1095.40 988.91 139.79 o 0 -8 0 16366.51 16118.17 385.66 o 1 -8 0 4884.58 4874.85 147.49 o 2 -8 0 4011.76 4171.79 225.39 o 3 -8 0 1537.03 1538.93 175.59 o 4 -8 0 2070.87 2133.44 197.35 o 5 -8 0 547.44 772.97 107.98 o 1 -7 0 15793.35 16401.45 334.99 o 2 -7 0 1177.36 1252.99 168.00 o 3 -7 0 1055.16 1084.69 111.08 o 4 -7 0 1872.22 2145.57 172.38 o 5 -7 0 62.04 37.37 64.59 o 0 -6 0 13917.09 15096.75 334.89 o 1 -6 0 4206.68 4086.76 145.12 o 2 -6 0 8749.06 8329.99 390.90 o 3 -6 0 2496.18 2563.11 195.47 o 4 -6 0 2302.79 2324.61 207.70 o 5 -6 0 1244.70 1455.16 159.28 o 1 -5 0 9164.55 9571.43 227.36 o 2 -5 0 12007.15 12597.83 430.21 o 3 -5 0 3811.28 3551.47 207.68 o 4 -5 0 556.43 823.47 112.17 o 5 -5 0 2730.58 2606.14 223.84 o 0 -4 0 27523.27 28915.28 931.12 o 1 -4 0 8718.10 8907.07 212.42 o 2 -4 0 7837.30 7807.28 235.68 o 3 -4 0 400.53 409.93 78.19 o 4 -4 0 930.91 1007.72 181.16 o 5 -4 0 3646.11 3815.39 310.35 o 6 -4 0 38.75 94.29 113.68 o 1 -3 0 21616.96 20676.41 554.15 o 2 -3 0 5198.64 5088.70 186.46 o 3 -3 0 215.24 176.17 54.51 o 4 -3 0 325.10 213.77 68.04 o 5 -3 0 1032.94 924.65 127.18 o 6 -3 0 1342.89 1598.95 333.80 o 0 -2 0 11587.05 12038.06 759.36 o 1 -2 0 11302.04 11222.18 288.38 o 2 -2 0 7353.46 7051.67 220.44 o 3 -2 0 4277.50 4151.85 131.91 o 4 -2 0 6722.45 6789.36 510.03 o 5 -2 0 454.46 479.93 78.64 o 6 -2 0 415.03 327.90 94.51 o 1 -1 0 4384.02 4554.33 94.66 o 2 -1 0 6829.19 6682.84 217.55 o 3 -1 0 6934.60 6448.75 159.76 o 4 -1 0 1659.14 1784.64 189.67 o 5 -1 0 289.42 304.19 73.80 o 6 -1 0 907.74 817.81 134.36 o 1 0 0 3832.18 4024.41 127.44 o 2 0 0 6861.96 6634.82 199.05 o 3 0 0 160.16 231.38 30.57 o 4 0 0 154.10 75.40 58.83 o 5 0 0 1634.31 1776.48 187.64 o 6 0 0 992.45 1316.61 144.84 o 1 1 0 4510.20 4557.95 69.46 o 2 1 0 6705.67 6573.75 106.01 o 3 1 0 6952.77 6560.95 145.40 o 4 1 0 1615.93 1790.36 192.62 o 5 1 0 303.33 305.47 108.22 o 6 1 0 903.97 1181.82 167.62 o 0 2 0 11508.49 12080.09 177.06 o 1 2 0 11257.59 11653.56 130.42 o 2 2 0 7421.00 7357.94 171.29 o 3 2 0 4268.73 4083.93 150.47 o 4 2 0 6591.19 5773.22 462.97 o 5 2 0 479.17 338.20 74.05 o 6 2 0 397.81 365.93 97.12 o 1 3 0 21760.30 21899.83 223.89 o 2 3 0 5038.30 4861.93 98.42 o 3 3 0 220.76 271.87 23.23 o 4 3 0 324.57 324.94 76.44 o 5 3 0 1085.95 1025.65 141.03 o 6 3 0 1330.28 1658.14 245.83 o 0 4 0 27501.43 28585.64 404.61 o 1 4 0 8664.62 8712.40 126.79 o 2 4 0 8107.68 7986.20 140.75 o 3 4 0 379.76 362.32 45.48 o 4 4 0 977.30 1007.93 138.28 o 5 4 0 3525.39 3265.45 270.61 o 6 4 0 32.22 -34.58 60.64 o 1 5 0 9269.45 9809.90 143.91 o 2 5 0 11808.99 11834.17 198.38 o 3 5 0 3826.29 3626.80 102.18 o 4 5 0 551.66 474.27 65.05 o 5 5 0 2653.61 2905.47 252.52 o 0 6 0 14522.34 14370.26 275.57 o 1 6 0 4199.03 4166.99 92.68 o 2 6 0 8560.27 8564.98 156.64 o 3 6 0 2523.31 2473.76 90.26 o 4 6 0 2085.88 2058.83 202.84 o 5 6 0 1268.90 1041.03 153.23 o 1 7 0 15444.63 15700.23 212.41 o 2 7 0 1241.14 1189.42 69.43 o 3 7 0 1108.52 1148.89 66.91 o 4 7 0 1971.17 1852.98 146.45 o 5 7 0 74.53 121.04 58.73 o 0 8 0 15705.16 15560.83 326.51 o 1 8 0 4735.03 4591.87 118.52 o 2 8 0 3847.31 3855.45 111.69 o 3 8 0 1520.70 1411.90 125.07 o 4 8 0 2027.36 2063.33 163.45 o 5 8 0 504.47 370.87 92.98 o 1 9 0 414.08 526.44 84.75 o 2 9 0 3725.86 3501.72 113.73 o 3 9 0 9025.93 9197.11 212.42 o 4 9 0 1583.63 1798.33 223.47 o 5 9 0 1064.30 890.08 159.99 o 0 10 0 18127.54 18146.94 392.58 o 1 10 0 560.07 600.43 55.11 o 2 10 0 2016.93 1993.35 110.96 o 3 10 0 1364.82 1431.43 99.29 o 4 10 0 1538.20 1554.08 238.56 o 5 10 0 799.18 773.80 156.24 o 1 11 0 11698.30 11706.94 269.78 o 2 11 0 885.83 950.66 86.64 o 3 11 0 3537.96 3745.27 158.14 o 4 11 0 216.41 295.93 65.95 o 5 11 0 82.08 12.28 75.07 o 0 12 0 2005.42 2222.27 206.79 o 1 12 0 1386.06 1454.06 97.99 o 2 12 0 5475.51 5234.77 197.74 o 3 12 0 1984.72 2030.67 130.62 o 4 12 0 2564.57 2585.06 200.94 o 1 13 0 3209.42 3399.89 176.84 o 2 13 0 3730.32 4131.32 199.32 o 3 13 0 1255.34 1233.75 167.45 o 4 13 0 570.44 518.91 98.44 o 0 14 0 5560.53 5501.62 230.37 o 1 14 0 1471.60 1662.91 178.13 o 2 14 0 2223.54 2355.83 168.09 o 3 14 0 169.26 63.70 54.92 o 4 14 0 167.83 113.68 57.57 o 1 15 0 3786.90 3712.48 195.15 o 2 15 0 2954.81 3270.16 235.15 o 3 15 0 1652.42 1733.79 351.88 o 4 15 0 270.11 290.17 91.49 o 0 16 0 1025.33 1351.94 225.10 o 1 16 0 1758.31 2090.35 158.72 o 2 16 0 1472.76 1542.19 151.49 o 3 16 0 1080.34 990.73 161.82 o 1 17 0 1995.40 1988.18 204.80 o 2 17 0 937.22 857.71 99.58 o 3 17 0 1719.78 1938.30 214.77 o 0 18 0 6984.15 7450.80 498.11 o 1 18 0 285.32 233.47 63.90 o 2 18 0 996.60 1220.13 207.92 o 1 19 0 1000.39 1308.62 156.83 o 2 19 0 1015.87 933.45 138.58 o 0 20 0 688.65 735.86 147.80 o 1 20 0 145.77 108.02 48.90 o -1 -20 1 2764.36 2644.10 294.29 o 0 -20 1 98.03 153.00 74.45 o 1 -20 1 742.40 682.63 157.07 o -2 -19 1 2812.56 3105.27 337.25 o -1 -19 1 358.38 279.07 183.96 o 0 -19 1 950.95 992.61 179.22 o 1 -19 1 44.21 143.29 83.17 o 2 -19 1 810.68 929.39 148.50 o -2 -18 1 117.55 57.58 108.48 o -1 -18 1 377.18 194.32 191.65 o 0 -18 1 1290.59 1183.85 172.79 o 1 -18 1 4385.59 3914.14 333.29 o 2 -18 1 841.10 759.62 136.14 o -3 -17 1 572.88 563.56 115.84 o -2 -17 1 1766.99 2092.16 392.11 o -1 -17 1 1061.04 1258.71 187.04 o 0 -17 1 700.08 583.87 166.79 o 1 -17 1 1025.29 1019.39 158.28 o 2 -17 1 1209.34 1112.07 165.70 o 3 -17 1 462.19 347.57 76.48 o -3 -16 1 2579.08 2860.24 310.94 o -2 -16 1 14.51 -87.24 87.24 o -1 -16 1 2091.17 2144.44 236.98 o 0 -16 1 1047.99 1016.78 154.84 o 1 -16 1 138.01 109.34 45.65 o 2 -16 1 1318.52 1365.33 244.53 o 3 -16 1 211.78 229.20 152.10 o -4 -15 1 795.88 916.41 329.06 o -3 -15 1 1397.16 1542.76 249.85 o -2 -15 1 2215.03 2347.00 202.48 o -1 -15 1 1765.33 1950.40 304.49 o 0 -15 1 3092.03 2959.06 207.42 o 1 -15 1 1178.56 1271.14 134.79 o 2 -15 1 1403.85 1402.38 150.98 o 3 -15 1 2087.67 2456.84 219.61 o 4 -15 1 524.90 821.29 173.57 o -4 -14 1 1100.12 1080.28 139.69 o -3 -14 1 203.81 357.22 115.26 o -2 -14 1 478.33 525.16 86.95 o -1 -14 1 640.22 592.80 103.82 o 0 -14 1 5372.22 4893.73 208.16 o 1 -14 1 5807.18 5804.58 239.17 o 2 -14 1 352.24 380.56 65.67 o 3 -14 1 1122.20 1505.11 163.96 o 4 -14 1 146.35 245.17 75.49 o -4 -13 1 1860.63 1616.84 476.86 o -3 -13 1 1065.34 1091.37 138.22 o -2 -13 1 4914.04 5209.13 210.93 o -1 -13 1 2267.93 2623.30 164.64 o 0 -13 1 1947.11 1866.02 126.53 o 1 -13 1 812.81 905.81 112.67 o 2 -13 1 1754.54 1808.27 140.46 o 3 -13 1 4059.77 4660.67 219.27 o 4 -13 1 634.23 761.14 109.26 o -4 -12 1 480.87 481.81 125.18 o -3 -12 1 3358.29 3418.41 270.99 o -2 -12 1 66.18 66.56 51.49 o -1 -12 1 5559.33 5570.59 187.91 o 0 -12 1 2417.48 2289.71 124.65 o 1 -12 1 409.98 430.74 59.96 o 2 -12 1 1626.00 1664.88 134.98 o 3 -12 1 607.32 695.40 106.14 o 4 -12 1 2786.42 2432.32 279.79 o -5 -11 1 573.65 661.25 117.20 o -4 -11 1 1053.97 1204.34 146.29 o -3 -11 1 808.59 922.22 162.76 o -2 -11 1 1464.82 1488.08 156.35 o -1 -11 1 1504.56 1576.89 118.46 o 0 -11 1 5763.79 5671.32 167.28 o 1 -11 1 1699.22 1796.72 122.35 o 2 -11 1 8362.67 8273.31 248.60 o 3 -11 1 26.98 72.94 110.23 o 4 -11 1 226.75 417.33 130.22 o 5 -11 1 372.96 236.67 89.38 o -5 -10 1 2385.89 2194.40 220.28 o -4 -10 1 840.05 780.55 124.96 o -3 -10 1 2198.82 2479.12 231.26 o -2 -10 1 946.08 1227.50 137.52 o -1 -10 1 1534.35 1621.93 117.00 o 0 -10 1 3399.18 3247.80 118.57 o 1 -10 1 10177.01 9916.97 229.29 o 2 -10 1 1868.03 2180.35 183.44 o 3 -10 1 1345.74 1463.86 165.59 o 4 -10 1 1135.65 1373.38 161.27 o 5 -10 1 525.59 554.86 304.88 o -5 -9 1 195.66 357.77 118.63 o -4 -9 1 1949.75 2053.97 218.92 o -3 -9 1 29.88 36.57 51.05 o -2 -9 1 13579.73 13395.47 383.49 o -1 -9 1 839.99 888.69 93.02 o 0 -9 1 134.17 102.89 26.86 o 1 -9 1 509.30 594.88 73.59 o 2 -9 1 334.86 356.86 66.53 o 3 -9 1 3968.47 4204.88 426.17 o 4 -9 1 3429.26 3618.58 231.76 o 5 -9 1 2012.27 2042.82 282.73 o -5 -8 1 1547.18 1437.70 162.56 o -4 -8 1 764.81 888.33 132.37 o -3 -8 1 2740.62 2797.46 160.15 o -2 -8 1 831.37 922.55 86.38 o -1 -8 1 6770.44 7016.85 214.39 o 0 -8 1 2750.55 2600.36 149.27 o 1 -8 1 11439.06 11562.12 234.39 o 2 -8 1 4112.38 4013.02 200.18 o 3 -8 1 1542.82 1548.99 191.35 o 4 -8 1 2913.92 3161.22 217.30 o 5 -8 1 499.38 467.23 444.77 o -5 -7 1 679.89 958.29 126.65 o -4 -7 1 1183.65 977.16 111.60 o -3 -7 1 1576.00 1715.67 166.33 o -2 -7 1 1258.23 1317.63 98.35 o -1 -7 1 5319.53 5377.34 195.04 o 0 -7 1 8253.69 8188.34 169.36 o 1 -7 1 3901.96 3881.40 122.18 o 2 -7 1 11281.79 11396.44 332.33 o 3 -7 1 450.68 646.84 135.65 o 4 -7 1 484.99 581.46 95.82 o 5 -7 1 789.34 936.50 124.71 o -5 -6 1 645.60 612.69 75.70 o -4 -6 1 3068.43 3151.87 251.98 o -3 -6 1 4500.69 4548.42 210.12 o -2 -6 1 96.36 127.33 28.83 o -1 -6 1 3336.21 3355.15 134.59 o 0 -6 1 10976.33 10975.06 269.31 o 1 -6 1 4414.92 4489.31 150.19 o 2 -6 1 5125.63 5510.29 589.41 o 3 -6 1 957.78 989.83 121.11 o 4 -6 1 6486.60 6959.19 604.43 o 5 -6 1 1438.85 1571.19 307.81 o -5 -5 1 185.17 182.23 60.28 o -4 -5 1 1782.91 2135.87 196.63 o -3 -5 1 1664.85 1701.04 141.63 o -2 -5 1 9062.90 8579.71 216.66 o -1 -5 1 10795.03 11280.92 272.92 o 0 -5 1 2643.57 2868.82 80.69 o 1 -5 1 302.56 354.93 46.46 o 2 -5 1 1377.72 1484.73 172.22 o 3 -5 1 13989.06 13571.02 438.16 o 4 -5 1 704.18 719.96 107.52 o 5 -5 1 242.42 266.64 99.52 o -6 -4 1 62.78 125.84 68.20 o -5 -4 1 1400.53 1378.20 156.18 o -4 -4 1 2412.73 2488.51 355.47 o -3 -4 1 4578.60 4909.68 312.79 o -2 -4 1 209.68 195.40 40.84 o -1 -4 1 7872.26 8157.98 152.16 o 0 -4 1 21789.21 23160.51 495.96 o 1 -4 1 17289.59 18163.20 393.58 o 2 -4 1 199.97 96.14 65.99 o 3 -4 1 7534.86 7514.02 276.59 o 4 -4 1 724.96 857.63 119.60 o 5 -4 1 781.99 896.93 120.95 o -6 -3 1 1232.07 1306.86 148.70 o -5 -3 1 669.98 774.81 111.75 o -4 -3 1 2934.09 2955.66 235.08 o -3 -3 1 2413.85 2548.33 193.80 o -2 -3 1 1127.93 1224.07 109.11 o -1 -3 1 9973.30 10107.31 186.04 o 0 -3 1 1146.27 1222.38 47.63 o 1 -3 1 6338.65 6686.14 205.88 o 2 -3 1 9679.95 10041.14 350.40 o 3 -3 1 4731.67 4677.21 252.20 o 4 -3 1 367.56 232.52 57.71 o 5 -3 1 275.45 354.74 150.34 o 6 -3 1 397.19 278.56 100.00 o -6 -2 1 285.54 238.07 99.54 o -5 -2 1 627.80 657.96 102.56 o -4 -2 1 1005.58 996.65 136.17 o -3 -2 1 11507.73 11383.80 369.55 o -2 -2 1 205.79 204.46 44.76 o -1 -2 1 22955.66 23839.02 311.78 o 0 -2 1 944.13 955.46 57.18 o 1 -2 1 5413.91 5701.69 183.21 o 2 -2 1 5314.90 5302.70 184.75 o 3 -2 1 938.01 897.64 75.84 o 4 -2 1 6707.08 6967.03 311.60 o 5 -2 1 2663.55 2860.26 240.43 o 6 -2 1 224.55 262.11 214.25 o -6 -1 1 641.93 505.46 85.27 o -5 -1 1 493.95 520.24 156.08 o -4 -1 1 1007.38 1101.71 141.01 o -3 -1 1 520.28 513.85 42.87 o -2 -1 1 13352.33 11877.87 296.35 o -1 -1 1 2640.65 2585.03 97.82 o 1 -1 1 4762.15 4516.65 152.80 o 2 -1 1 9171.38 8692.40 235.65 o 3 -1 1 4447.25 4369.86 141.98 o 4 -1 1 2281.55 2371.51 206.27 o 5 -1 1 2185.87 2489.52 227.21 o 6 -1 1 233.43 223.58 92.34 o -6 0 1 892.92 1009.17 116.66 o -5 0 1 4042.54 4088.31 300.97 o -4 0 1 1531.23 1504.38 168.61 o -3 0 1 78.99 112.82 39.62 o -2 0 1 8.83 16.72 28.58 o -1 0 1 1669.67 1587.51 31.51 o 1 0 1 16769.38 17756.55 222.65 o 2 0 1 2705.74 2809.06 94.95 o 3 0 1 5379.23 5196.36 154.12 o 4 0 1 79.87 71.74 50.37 o 5 0 1 973.50 965.14 134.62 o 6 0 1 885.73 959.93 174.50 o -6 1 1 684.99 798.49 159.76 o -5 1 1 596.29 685.11 102.73 o -4 1 1 1041.34 1175.01 149.56 o -3 1 1 416.74 445.24 78.31 o -2 1 1 13223.27 12465.08 210.21 o -1 1 1 2722.94 2750.43 67.14 o 1 1 1 5085.86 5117.15 80.44 o 2 1 1 9304.85 8881.26 174.23 o 3 1 1 4341.64 4470.82 138.75 o 4 1 1 2286.11 2182.40 267.23 o 5 1 1 2065.11 1880.50 196.93 o 6 1 1 228.08 284.17 220.80 o -6 2 1 260.15 245.86 71.18 o -5 2 1 646.41 704.28 119.27 o -4 2 1 933.53 987.84 134.77 o -3 2 1 12091.41 11984.57 230.79 o -2 2 1 198.82 196.95 28.29 o -1 2 1 22715.21 23125.50 389.74 o 0 2 1 734.88 741.06 19.54 o 1 2 1 5635.51 5620.17 88.41 o 2 2 1 5160.77 5202.81 107.11 o 3 2 1 961.38 941.30 85.47 o 4 2 1 6560.63 6594.54 307.65 o 5 2 1 2712.12 2619.41 233.17 o 6 2 1 235.24 242.35 162.04 o -6 3 1 1233.92 1102.44 157.16 o -5 3 1 717.98 597.36 147.81 o -4 3 1 2951.22 2844.11 233.96 o -3 3 1 2388.96 2359.34 103.81 o -2 3 1 1101.25 1076.35 37.48 o -1 3 1 9618.08 9596.50 140.03 o 0 3 1 761.85 773.51 26.72 o 1 3 1 6412.56 6531.68 100.13 o 2 3 1 9773.10 9356.47 146.47 o 3 3 1 4851.62 4662.28 139.12 o 4 3 1 379.30 439.76 90.04 o 5 3 1 259.77 203.32 65.61 o 6 3 1 381.57 316.96 212.44 o -6 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