#------------------------------------------------------------------------------ #$Date: 2016-04-06 16:33:17 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181867 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/97/2019723.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_2019723 _cell_angle_alpha 90.000 _cell_angle_beta 109.575 _cell_angle_gamma 90.000 _cell_length_a 18.9490 _cell_length_b 5.6850 _cell_length_c 24.7830 _exptl_crystal_F_000 1152.00 _reflns_d_resolution_high 0.7484 _cod_data_source_file fm3027Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' mo_10bo_tel9_0m in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 352.92 _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' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 1576.84 1515.81 13.57 o 4 0 0 2564.91 2861.28 29.26 o 6 0 0 0.97 1.85 1.50 o 8 0 0 9527.39 10223.49 109.93 o 10 0 0 549.62 466.10 7.63 o 12 0 0 965.58 867.08 12.44 o 14 0 0 355.93 417.77 10.23 o 16 0 0 390.44 446.71 10.62 o 18 0 0 3367.36 3332.24 51.03 o 20 0 0 815.09 768.84 15.71 o 22 0 0 355.85 374.34 12.78 o 1 1 0 16653.87 14714.40 110.51 o 3 1 0 882.93 991.26 7.39 o 5 1 0 635.51 558.09 5.08 o 7 1 0 14580.09 14351.15 102.85 o 9 1 0 452.73 439.84 4.97 o 11 1 0 3124.47 2990.51 23.67 o 13 1 0 542.05 485.91 6.22 o 15 1 0 4671.14 4698.94 41.28 o 17 1 0 6.24 3.80 2.48 o 19 1 0 1676.06 1609.86 19.41 o 21 1 0 227.38 222.13 6.20 o 23 1 0 1532.57 1520.55 22.49 o 0 2 0 1564.12 1664.11 18.35 o 2 2 0 1443.90 1894.12 14.53 o 4 2 0 247.55 230.47 3.31 o 6 2 0 13.83 18.01 1.46 o 8 2 0 76.79 14.86 1.54 o 10 2 0 50.21 48.33 2.10 o 12 2 0 7799.98 7862.37 58.33 o 14 2 0 7287.12 7086.56 55.57 o 16 2 0 3560.75 3524.40 32.55 o 18 2 0 4286.90 4333.47 40.28 o 20 2 0 59.45 67.20 4.13 o 22 2 0 2044.62 2111.99 26.46 o 1 3 0 5505.28 5250.68 38.51 o 3 3 0 6634.71 6937.20 50.16 o 5 3 0 23338.61 23816.03 169.74 o 7 3 0 6838.33 6554.74 47.64 o 9 3 0 163.17 239.60 4.33 o 11 3 0 726.94 791.34 8.64 o 13 3 0 154.61 156.24 4.26 o 15 3 0 132.13 138.42 4.46 o 17 3 0 406.63 405.08 7.53 o 19 3 0 1.32 2.58 2.96 o 21 3 0 125.76 117.98 5.70 o 0 4 0 3982.41 3579.10 37.64 o 2 4 0 2448.59 2496.53 19.00 o 4 4 0 911.52 873.97 9.01 o 6 4 0 2087.93 2149.21 17.81 o 8 4 0 5908.54 5981.96 45.52 o 10 4 0 1863.04 1806.29 16.83 o 12 4 0 821.48 837.70 10.03 o 14 4 0 0.53 4.75 2.64 o 16 4 0 856.93 846.31 11.66 o 18 4 0 633.11 650.67 10.89 o 20 4 0 891.95 957.32 14.37 o 1 5 0 1609.84 1569.49 14.77 o 3 5 0 1495.13 1401.05 13.33 o 5 5 0 3535.33 3369.46 27.96 o 7 5 0 760.32 702.12 8.35 o 9 5 0 41.36 42.81 3.20 o 11 5 0 2921.80 2876.30 29.67 o 13 5 0 55.17 64.34 4.00 o 15 5 0 674.03 648.14 10.59 o 17 5 0 14.05 17.38 3.82 o 0 6 0 43.80 51.53 4.75 o 2 6 0 60.63 45.64 3.32 o 4 6 0 917.63 880.37 10.93 o 6 6 0 836.02 805.93 10.43 o 8 6 0 419.84 470.65 7.94 o 10 6 0 774.87 827.86 11.92 o 12 6 0 370.07 379.41 8.49 o 14 6 0 617.06 670.98 11.68 o 1 7 0 1150.72 1172.04 14.27 o 3 7 0 1506.15 1497.96 16.85 o 5 7 0 21.41 19.65 3.84 o 7 7 0 1869.66 1977.55 20.87 o 9 7 0 129.75 142.98 6.14 o -23 1 1 800.98 760.26 16.15 o -21 1 1 329.97 318.44 7.75 o -19 1 1 268.44 274.21 6.33 o -17 1 1 39.29 58.66 3.62 o -15 1 1 0.03 4.11 2.00 o -13 1 1 400.37 510.17 5.87 o -11 1 1 2303.32 2332.16 17.96 o -9 1 1 1042.21 1055.78 8.94 o -7 1 1 1592.54 1476.39 11.78 o -5 1 1 188.98 180.46 2.43 o -3 1 1 317.10 168.82 2.31 o -1 1 1 59.55 23.67 0.96 o 1 1 1 15756.97 15139.94 102.46 o 3 1 1 383.85 445.67 4.34 o 5 1 1 161.54 249.55 3.35 o 7 1 1 5160.46 5484.49 42.17 o 9 1 1 221.75 336.71 4.49 o 11 1 1 3165.46 3153.55 24.66 o 13 1 1 35.87 29.35 2.31 o 15 1 1 993.03 1005.04 11.93 o 17 1 1 452.50 443.87 7.65 o 19 1 1 211.79 214.74 6.79 o 21 1 1 20.72 15.95 3.36 o 23 1 1 115.29 109.95 5.93 o -22 2 1 1003.28 1048.51 15.66 o -20 2 1 376.07 409.37 8.77 o -18 2 1 530.27 548.62 8.87 o -16 2 1 1394.50 1302.69 13.28 o -14 2 1 4329.70 4228.29 34.05 o -12 2 1 99.69 94.61 2.83 o -10 2 1 672.49 792.56 7.59 o -8 2 1 1559.97 1411.58 12.17 o -6 2 1 2556.31 2747.13 20.67 o -4 2 1 3255.22 3298.99 23.74 o -2 2 1 3308.18 3628.91 27.07 o 0 2 1 4508.30 4399.50 31.73 o 2 2 1 80.40 51.66 1.67 o 4 2 1 3.69 3.59 1.40 o 6 2 1 19778.88 20339.99 143.01 o 8 2 1 2065.41 2041.61 16.62 o 10 2 1 556.60 503.58 5.71 o 12 2 1 779.67 833.30 8.28 o 14 2 1 0.17 3.66 2.05 o 16 2 1 823.02 818.98 10.32 o 18 2 1 840.77 855.04 11.84 o 20 2 1 332.22 377.41 8.10 o 22 2 1 75.31 89.07 5.27 o -21 3 1 473.57 478.02 10.40 o -19 3 1 836.51 834.86 12.15 o -17 3 1 8.19 12.82 2.72 o -15 3 1 2094.18 2009.21 19.69 o -13 3 1 1.24 -1.19 2.00 o -11 3 1 42.98 34.01 2.28 o -9 3 1 2822.00 3013.68 23.48 o -7 3 1 206.10 238.75 4.36 o -5 3 1 1893.89 1830.32 14.84 o -3 3 1 88.90 69.37 2.14 o -1 3 1 2020.02 1832.07 15.04 o 1 3 1 282.03 249.27 3.54 o 3 3 1 739.58 766.90 7.29 o 5 3 1 13520.64 14080.40 108.47 o 7 3 1 84.88 68.54 2.47 o 9 3 1 1303.79 1392.44 13.83 o 11 3 1 65.26 53.86 2.80 o 13 3 1 2774.43 2677.30 25.59 o 15 3 1 2184.38 2141.12 23.75 o 17 3 1 0.08 -0.32 2.67 o 19 3 1 5.10 0.24 3.11 o 21 3 1 22.29 15.86 3.97 o -20 4 1 243.31 259.38 7.70 o -18 4 1 2464.32 2451.75 27.18 o -16 4 1 139.55 148.61 5.01 o -14 4 1 1143.17 1161.12 13.29 o -12 4 1 1028.20 940.73 11.29 o -10 4 1 683.11 745.69 8.98 o -8 4 1 1245.09 1207.98 12.57 o -6 4 1 888.57 801.47 8.31 o -4 4 1 1603.77 1739.40 14.48 o -2 4 1 893.00 790.86 7.97 o 0 4 1 2271.25 2173.48 17.20 o 2 4 1 2.55 -0.45 1.52 o 4 4 1 634.76 539.49 6.25 o 6 4 1 1718.13 1670.84 14.52 o 8 4 1 221.00 177.79 4.28 o 10 4 1 94.35 103.13 3.64 o 12 4 1 25.40 21.73 2.70 o 14 4 1 387.60 362.99 7.02 o 16 4 1 150.20 157.83 5.49 o 18 4 1 107.83 122.31 5.42 o -17 5 1 678.28 693.94 11.50 o -15 5 1 438.45 437.67 8.99 o -13 5 1 96.92 105.48 4.42 o -11 5 1 1734.71 1646.73 17.11 o -9 5 1 1624.31 1528.19 15.30 o -7 5 1 483.43 521.83 7.15 o -5 5 1 9.11 20.41 2.51 o -3 5 1 2550.46 2441.56 20.33 o -1 5 1 20.11 17.48 2.36 o 1 5 1 401.71 382.48 5.88 o 3 5 1 447.37 486.51 6.83 o 5 5 1 768.47 813.45 9.25 o 7 5 1 287.62 308.78 5.68 o 9 5 1 94.98 117.71 4.32 o 11 5 1 306.17 338.11 7.77 o 13 5 1 1.40 -2.85 2.85 o 15 5 1 332.53 357.72 8.41 o 17 5 1 96.76 92.78 6.42 o -14 6 1 781.63 773.24 12.47 o -12 6 1 108.82 125.50 5.38 o -10 6 1 66.31 74.38 4.38 o -8 6 1 1138.50 1108.20 13.33 o -6 6 1 9.30 8.52 2.84 o -4 6 1 110.12 118.29 4.33 o -2 6 1 8.17 8.24 2.55 o 0 6 1 4902.62 4728.74 39.67 o 2 6 1 1.53 -2.55 2.55 o 4 6 1 211.75 241.71 5.88 o 6 6 1 21.04 14.99 2.91 o 8 6 1 2356.40 2277.89 21.95 o 10 6 1 117.00 93.13 4.51 o 12 6 1 135.58 129.64 5.57 o 14 6 1 319.06 337.37 9.15 o -9 7 1 9.53 8.40 3.73 o -7 7 1 919.77 921.22 12.41 o -5 7 1 406.81 435.52 8.41 o -3 7 1 606.23 682.83 10.67 o -1 7 1 1574.87 1608.31 18.11 o 1 7 1 755.99 754.23 10.86 o 3 7 1 86.30 77.99 4.49 o 5 7 1 644.49 694.64 10.74 o 7 7 1 456.07 521.24 9.85 o -24 0 2 719.84 720.00 21.59 o -22 0 2 3341.29 3247.72 68.09 o -20 0 2 5.37 7.22 4.27 o -18 0 2 7112.94 6866.36 129.38 o -16 0 2 912.71 870.63 14.86 o -14 0 2 2096.14 2221.30 31.48 o -12 0 2 4521.88 4588.86 59.29 o -10 0 2 1726.86 1627.18 19.48 o -8 0 2 26201.12 26825.68 271.84 o -6 0 2 11833.12 11027.64 107.58 o -4 0 2 3201.47 3077.80 27.75 o -2 0 2 68.00 73.54 7.54 o 0 0 2 17317.41 16163.69 132.28 o 2 0 2 376.62 722.94 8.68 o 4 0 2 1835.35 1759.34 22.72 o 6 0 2 13.47 71.91 2.84 o 8 0 2 9000.23 9094.21 99.64 o 10 0 2 3406.32 3590.11 43.37 o 12 0 2 3187.27 3121.87 38.75 o 14 0 2 8030.81 8136.50 94.98 o 16 0 2 4165.67 4078.16 68.09 o 18 0 2 114.63 111.07 6.86 o 20 0 2 2375.83 2338.61 45.24 o 22 0 2 2154.01 2292.24 38.39 o -23 1 2 547.43 564.82 19.58 o -21 1 2 1031.99 1067.64 19.02 o -19 1 2 445.09 462.58 7.70 o -17 1 2 1805.28 1808.82 18.68 o -15 1 2 1375.98 1363.97 14.91 o -13 1 2 7500.62 7761.70 54.56 o -11 1 2 6417.69 6240.89 43.83 o -9 1 2 0.37 -1.11 1.11 o -7 1 2 3589.31 3754.44 25.65 o -5 1 2 88.26 125.80 1.85 o -3 1 2 13444.22 12957.80 84.13 o -1 1 2 1062.55 1350.81 9.86 o 1 1 2 11360.20 11836.51 88.07 o 3 1 2 7755.21 7469.29 55.02 o 5 1 2 27453.34 27983.50 198.96 o 7 1 2 10068.09 10661.05 78.75 o 9 1 2 227.82 205.83 3.56 o 11 1 2 454.57 380.02 5.22 o 13 1 2 4546.70 4437.07 37.29 o 15 1 2 187.82 203.57 5.07 o 17 1 2 13.53 11.78 2.96 o 19 1 2 4562.28 4575.95 45.31 o 21 1 2 18.10 26.12 4.19 o 23 1 2 459.62 496.11 9.73 o -22 2 2 143.90 159.99 6.20 o -20 2 2 1765.21 1747.48 21.76 o -18 2 2 920.71 889.37 11.82 o -16 2 2 398.58 425.00 6.45 o -14 2 2 124.06 147.13 3.69 o -12 2 2 5044.04 5023.80 36.17 o -10 2 2 2282.29 2370.05 17.68 o -8 2 2 6230.06 6508.64 46.01 o -6 2 2 20902.88 20600.98 144.27 o -4 2 2 34866.57 35031.86 235.00 o -2 2 2 14.88 2.68 1.29 o 0 2 2 30885.98 30717.74 206.65 o 2 2 2 5650.52 5816.36 43.41 o 4 2 2 18105.81 17396.65 121.98 o 6 2 2 4781.70 5132.72 38.35 o 8 2 2 2838.21 2853.34 22.48 o 10 2 2 108.70 116.82 3.15 o 12 2 2 878.10 895.67 9.55 o 14 2 2 1250.27 1185.89 12.38 o 16 2 2 17.85 35.66 3.06 o 18 2 2 1739.05 1731.29 20.97 o 20 2 2 1025.83 1089.93 15.93 o 22 2 2 716.89 699.60 16.52 o -21 3 2 1607.04 1505.32 22.13 o -19 3 2 4290.25 4326.38 43.20 o -17 3 2 372.91 404.59 7.48 o -15 3 2 1039.15 1077.09 12.38 o -13 3 2 14.68 24.77 2.36 o -11 3 2 2660.33 2720.72 22.46 o -9 3 2 1479.67 1534.33 13.07 o -7 3 2 276.82 228.99 3.83 o -5 3 2 245.70 294.30 3.98 o -3 3 2 2665.66 2541.12 19.61 o -1 3 2 1167.47 927.15 8.44 o 1 3 2 195.18 132.06 2.74 o 3 3 2 2.80 0.02 1.40 o 5 3 2 2140.12 2416.10 20.23 o 7 3 2 821.00 630.79 7.25 o 9 3 2 1136.09 1117.25 10.79 o 11 3 2 1252.97 1312.94 12.69 o 13 3 2 2803.29 2784.47 25.34 o 15 3 2 8384.83 8185.70 76.51 o 17 3 2 27.23 24.36 3.51 o 19 3 2 1338.68 1313.11 17.50 o 21 3 2 150.69 146.37 6.75 o -20 4 2 318.48 322.66 9.65 o -18 4 2 2325.75 2391.94 26.43 o -16 4 2 2035.65 1961.56 22.36 o -14 4 2 2163.39 1967.45 20.12 o -12 4 2 1443.38 1369.84 14.23 o -10 4 2 1693.20 1570.10 15.53 o -8 4 2 868.58 932.38 9.78 o -6 4 2 93.53 118.52 3.22 o -4 4 2 486.84 558.38 6.36 o -2 4 2 361.88 358.07 5.49 o 0 4 2 1837.20 1816.57 14.53 o 2 4 2 587.45 718.77 7.40 o 4 4 2 0.82 1.48 1.71 o 6 4 2 58.76 58.86 2.69 o 8 4 2 7162.94 6633.72 49.24 o 10 4 2 624.84 564.94 7.50 o 12 4 2 1643.05 1747.98 17.62 o 14 4 2 1979.65 1908.86 19.66 o 16 4 2 309.99 358.92 8.16 o 18 4 2 943.81 960.08 14.06 o -17 5 2 8.43 -0.49 3.14 o -15 5 2 365.08 411.53 8.72 o -13 5 2 86.55 83.37 4.14 o -11 5 2 109.91 182.50 5.15 o -9 5 2 151.76 151.35 4.60 o -7 5 2 8435.83 7962.50 60.95 o -5 5 2 65.21 79.56 3.27 o -3 5 2 9326.33 8906.79 64.87 o -1 5 2 625.28 577.31 7.19 o 1 5 2 3999.69 3801.93 30.84 o 3 5 2 5384.24 4990.04 39.45 o 5 5 2 0.72 3.42 2.21 o 7 5 2 14.16 21.19 2.61 o 9 5 2 339.54 299.22 6.48 o 11 5 2 1029.20 1023.47 12.47 o 13 5 2 1.18 -0.30 2.94 o 15 5 2 547.93 549.58 9.75 o 17 5 2 129.52 137.01 6.03 o -14 6 2 1169.11 1163.62 16.30 o -12 6 2 117.88 110.12 5.02 o -10 6 2 5.95 5.44 3.08 o -8 6 2 2.84 4.25 2.98 o -6 6 2 748.59 824.71 10.43 o -4 6 2 429.58 448.88 7.29 o -2 6 2 1.48 -2.45 2.45 o 0 6 2 2338.95 2339.23 21.59 o 2 6 2 17.48 14.52 2.84 o 4 6 2 1775.66 1716.92 17.51 o 6 6 2 961.35 880.25 11.09 o 8 6 2 1403.20 1424.55 15.57 o 10 6 2 0.40 -0.58 3.02 o 12 6 2 2657.15 2687.28 27.77 o 14 6 2 466.36 491.95 16.58 o -9 7 2 394.86 442.36 9.90 o -7 7 2 317.52 343.37 8.59 o -5 7 2 354.67 383.33 7.94 o -3 7 2 333.95 346.51 7.89 o -1 7 2 61.57 65.09 4.15 o 1 7 2 82.06 77.56 4.49 o 3 7 2 50.46 55.37 4.07 o 5 7 2 130.24 125.96 5.36 o 7 7 2 209.03 219.93 6.60 o -23 1 3 18.63 26.07 5.84 o -21 1 3 1.33 4.41 3.10 o -19 1 3 317.59 332.17 7.54 o -17 1 3 248.75 240.41 6.01 o -15 1 3 248.98 223.79 4.91 o -13 1 3 148.89 138.43 2.77 o -11 1 3 3679.43 3606.86 25.98 o -9 1 3 1887.34 2177.41 16.00 o -7 1 3 1177.01 1042.90 7.82 o -5 1 3 1344.83 1397.34 10.44 o -3 1 3 3414.45 2889.96 20.35 o -1 1 3 9976.87 9419.86 63.67 o 1 1 3 4314.06 4880.73 38.68 o 3 1 3 32077.28 30954.95 225.22 o 5 1 3 4979.34 5502.44 42.19 o 7 1 3 1.80 -1.30 1.30 o 9 1 3 1863.57 1854.28 15.69 o 11 1 3 7644.67 7962.52 61.62 o 13 1 3 124.40 108.23 3.61 o 15 1 3 805.69 740.00 9.71 o 17 1 3 2815.11 2739.38 28.06 o 19 1 3 639.62 648.69 10.33 o 21 1 3 99.22 98.27 5.16 o -22 2 3 1927.46 1962.37 32.05 o -20 2 3 0.23 1.06 2.60 o -18 2 3 16.33 19.92 2.81 o -16 2 3 25.90 23.15 2.49 o -14 2 3 382.60 415.13 5.45 o -12 2 3 66.69 76.89 2.21 o -10 2 3 45.54 70.24 2.04 o -8 2 3 165.34 133.92 2.49 o -6 2 3 653.29 750.55 6.64 o -4 2 3 33488.92 35954.21 244.74 o -2 2 3 1913.64 1950.53 15.19 o 0 2 3 2036.91 2346.91 18.04 o 2 2 3 1709.68 1516.50 12.25 o 4 2 3 17.68 23.72 1.60 o 6 2 3 1017.12 1145.72 10.15 o 8 2 3 0.17 2.10 1.57 o 10 2 3 47.39 36.84 2.30 o 12 2 3 16.62 17.99 2.18 o 14 2 3 22.40 24.22 2.72 o 16 2 3 2786.17 2776.54 26.79 o 18 2 3 421.61 419.42 8.57 o 20 2 3 288.48 285.69 8.05 o 22 2 3 1572.66 1626.04 20.89 o -21 3 3 125.35 121.20 7.51 o -19 3 3 2354.50 2342.37 28.59 o -17 3 3 213.57 227.16 5.77 o -15 3 3 151.66 147.29 4.53 o -13 3 3 1600.32 1542.14 14.64 o -11 3 3 4248.56 4203.08 33.75 o -9 3 3 78.47 68.94 2.24 o -7 3 3 3967.97 3905.80 30.55 o -5 3 3 11043.60 11655.69 79.73 o -3 3 3 2224.20 1962.41 15.62 o -1 3 3 38.19 44.62 1.86 o 1 3 3 163.91 185.33 3.34 o 3 3 3 2274.56 2133.59 17.03 o 5 3 3 1541.96 1470.83 13.08 o 7 3 3 242.71 278.53 4.36 o 9 3 3 97.78 86.87 3.00 o 11 3 3 85.64 108.16 3.48 o 13 3 3 71.70 71.22 3.42 o 15 3 3 290.87 281.92 6.64 o 17 3 3 2.81 -3.17 3.23 o 19 3 3 1531.26 1514.06 19.10 o 21 3 3 1069.30 1106.64 25.35 o -20 4 3 658.97 681.26 13.47 o -18 4 3 252.98 267.67 7.59 o -16 4 3 318.48 294.08 6.86 o -14 4 3 122.60 105.81 3.87 o -12 4 3 567.11 543.92 7.54 o -10 4 3 3.47 -0.41 2.02 o -8 4 3 455.40 399.26 5.73 o 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