#------------------------------------------------------------------------------ #$Date: 2013-08-28 13:42:33 +0300 (Wed, 28 Aug 2013) $ #$Revision: 88054 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/30/03/2300385.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2300385_Fobs loop_ _publ_author_name 'Reilly, Anthony M.' 'Wann, Derek A.' 'Gutmann, Matthias J.' 'Jura, Marek' 'Morrison, Carole A.' 'Rankin, David W. H.' _publ_section_title ; Predicting anisotropic displacement parameters using molecular dynamics: density functional theory plus dispersion modelling of thermal motion in benzophenone ; _journal_issue 3 _journal_name_full 'Journal of Applied Crystallography' _journal_page_first 656 _journal_page_last 662 _journal_volume 46 _journal_year 2013 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 7.7145 _cell_length_b 10.2301 _cell_length_c 12.0269 _exptl_crystal_F_000 219.24 _reflns_d_resolution_high 0.3574 _[local]_cod_data_source_file kk5130Ph2CO2_70K_neutronsup3.hkl _[local]_cod_data_source_block Ph2CO2_70K_neutron #BEGIN Tags that were not found in dictionaries: _shelx_title ' benzo70 in P 21 21 21' _shelx_refln_list_code 4 _shelx_f_calc_maximum 213.28 _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 3 5 9 7353.73 9123.68 228.36 o 3 5 7 6734.07 11033.48 267.37 o 4 5 8 4987.39 6526.70 199.83 o 2 4 6 7372.13 11215.34 276.01 o 2 4 7 5563.06 6996.96 181.04 o 4 4 6 4443.02 5025.37 126.47 o 5 8 13 7729.89 9625.67 332.60 o 2 5 8 4406.22 5618.05 153.89 o 3 4 10 3816.59 3734.60 133.36 o 4 4 7 3728.31 4295.02 120.32 o 4 6 9 3978.77 5086.43 193.69 o 4 6 14 5919.94 5882.81 176.78 o 3 4 7 3304.29 4134.02 152.95 o 6 8 11 4615.02 5766.47 215.07 o 5 5 9 2894.43 3023.43 108.79 o 3 5 8 2937.53 4062.97 149.03 o 5 8 9 4062.79 5177.55 209.60 o 3 4 5 3352.59 3834.53 123.03 o 4 6 6 2148.57 2895.22 117.96 o 2 5 7 2549.61 3717.47 103.16 o 5 7 11 4255.59 5011.00 236.12 o 4 4 9 2388.49 2661.12 128.62 o 5 4 11 3152.67 3315.61 113.33 o 3 5 6 2840.02 4448.87 168.82 o 4 3 6 2157.84 2163.75 75.51 o 3 4 6 2588.83 3700.26 145.31 o 4 5 11 2505.53 2604.96 148.30 o 5 4 10 2628.21 2579.88 102.85 o 6 5 11 3269.50 3326.24 190.05 o 3 4 8 1984.46 2433.64 110.54 o 7 7 11 3904.21 3717.72 193.30 o 2 3 5 3806.46 5380.82 192.73 o 6 7 11 3398.13 4045.88 234.12 o 4 5 9 2037.60 2464.87 139.31 o 2 4 5 2384.84 4582.68 172.51 o 5 4 8 1624.17 1618.46 74.83 o 3 3 5 1782.19 2356.79 86.13 o 6 8 10 2805.60 2965.05 146.03 o 5 6 12 2600.85 3112.73 144.85 o 4 4 8 1533.84 1749.23 118.45 o 3 3 6 1312.79 1376.75 58.57 o 2 3 7 1512.26 1636.07 79.58 o 4 8 14 3310.55 3126.06 221.00 o 4 3 7 1245.85 1310.21 81.50 o 4 4 11 1688.85 1788.88 121.32 o 5 8 12 2419.01 2578.50 206.27 o 6 4 9 1572.94 1451.55 79.56 o 6 5 12 2282.30 2274.75 187.00 o 4 8 15 3464.34 3455.32 236.44 o 5 8 14 3061.82 3196.34 257.68 o 6 6 14 3278.32 3589.80 266.67 o 6 7 12 2315.95 2298.15 228.08 o 3 3 9 1320.08 1183.10 81.02 o 3 3 10 1173.32 1013.07 77.65 o 6 9 12 2852.59 2704.71 250.34 o 5 6 14 2090.38 2188.90 203.73 o 4 5 6 1046.70 1322.71 98.62 o 2 2 6 1214.90 1044.93 63.70 o 5 8 10 1647.91 1953.23 121.06 o 2 2 5 1305.85 1396.12 85.81 o 5 5 11 1401.81 1485.67 154.00 o 7 6 16 3489.44 3459.17 363.64 o 5 10 14 2573.26 3380.03 254.09 o 4 3 8 896.55 904.57 79.94 o 6 5 10 1469.65 1308.47 102.55 o 5 5 12 1459.49 1560.64 152.22 o 4 6 8 1096.52 1156.30 111.81 o 5 10 13 2193.21 2543.42 221.54 o 7 10 13 3029.54 3022.91 308.68 o 7 5 10 1660.85 1382.80 109.23 o 3 3 7 833.57 828.46 72.49 o 5 6 16 2867.98 2503.74 257.22 o 3 4 9 730.97 732.32 79.47 o 2 3 4 1496.46 2245.25 145.29 o 6 8 14 1958.62 1898.97 186.89 o 3 6 9 842.88 933.55 97.50 o 6 10 14 2514.83 2389.00 289.21 o 7 11 13 2897.93 2814.51 225.34 o 5 4 12 1247.29 1082.66 142.71 o 7 5 12 1843.50 1826.48 136.07 o 5 11 15 2211.50 2831.69 289.90 o 6 5 9 981.18 826.05 125.24 o 4 4 12 882.64 960.46 115.13 o 6 8 16 2143.11 2739.04 322.13 o 3 3 8 619.40 632.54 67.97 o 6 6 9 954.87 921.89 130.65 o 7 8 13 1669.90 1696.20 267.62 o 4 5 13 1063.19 954.22 133.10 o 5 6 15 1316.04 1545.61 215.85 o 7 7 12 1277.18 1193.94 226.84 o 6 7 14 1452.73 1417.89 245.58 o 8 9 12 1872.03 2079.77 200.18 o 6 6 16 1594.67 1600.78 282.74 o 5 7 16 1615.02 1356.21 258.91 o 4 8 11 801.12 929.15 132.28 o 4 9 13 1491.80 1495.03 171.60 o 6 9 9 697.05 679.75 119.12 o 4 7 9 697.77 869.45 113.36 o 8 6 14 1970.64 2194.16 314.96 o 4 7 11 714.05 818.35 119.89 o 4 8 13 1111.50 1220.04 169.53 o 3 5 11 595.72 670.35 93.26 o 5 7 14 1062.54 1093.70 212.81 o 5 8 16 2030.10 1858.55 180.81 o 6 9 11 1163.69 1170.82 183.25 o 5 6 10 732.16 614.68 131.32 o 4 7 14 946.56 1074.13 173.36 o 1 2 3 2011.66 3152.13 291.27 o 4 5 7 496.73 609.87 84.88 o 7 9 11 1295.29 1176.50 203.84 o 8 9 14 1965.10 1637.33 328.91 o 7 7 13 1151.37 949.78 236.45 o 7 9 13 1600.82 1755.94 257.78 o 7 10 14 1558.60 1505.98 297.55 o 7 10 12 1289.99 1279.02 232.40 o 4 8 12 873.39 994.08 152.28 o 7 6 12 959.48 823.95 192.02 o 3 7 10 513.65 598.76 87.22 o 7 11 12 1302.86 910.45 231.28 o 1 1 2 11290.18 11499.65 1245.37 o 6 5 14 1039.29 1108.34 195.73 o 6 9 10 658.97 506.33 141.51 o 7 6 15 1461.75 1217.74 274.49 o 2 3 3 414.10 551.41 72.57 o 6 9 13 869.38 856.59 212.52 o 8 8 12 1431.21 1140.52 253.92 o 7 5 14 910.67 890.05 225.27 o 6 9 14 1256.06 1218.94 239.92 o 5 7 15 817.62 750.85 217.20 o 6 6 12 611.02 710.73 161.96 o 5 6 8 350.87 395.76 102.00 o 4 5 12 591.04 658.49 122.40 o 6 6 11 648.92 691.00 153.07 o 4 6 11 397.95 500.17 118.78 o 4 6 12 414.39 596.79 137.52 o 8 7 12 854.51 748.62 203.20 o 9 9 14 1493.66 1273.90 372.36 o 4 7 13 741.23 740.34 140.86 o 8 11 13 1115.24 974.91 288.11 o 5 9 12 662.18 683.29 162.83 o 4 4 13 411.71 345.86 104.45 o 4 7 12 614.62 605.91 125.40 o 5 9 14 655.08 663.19 200.85 o 7 9 17 1072.08 1274.63 375.81 o 6 8 15 709.34 559.19 260.03 o 6 6 18 1127.06 1319.86 332.83 o 7 5 13 620.90 730.59 204.85 o 6 9 16 1098.34 1175.81 303.99 o 7 7 16 845.62 993.96 311.18 o 6 11 17 1839.60 1974.82 347.28 o 3 6 10 323.34 311.30 87.65 o 4 9 15 934.35 807.61 188.90 o 6 10 11 725.58 887.48 163.38 o 9 14 14 1518.53 1648.82 385.16 o 8 6 15 1171.54 951.06 298.91 o 6 13 18 1570.56 1378.24 399.91 o 5 11 19 1511.37 1704.23 377.05 o 6 10 15 688.52 638.91 265.99 o 3 7 11 303.69 290.90 86.44 o 7 8 22 2265.57 2070.14 644.26 o 5 5 8 275.87 235.08 93.54 o 2 3 6 182.02 204.17 45.63 o 5 7 18 925.08 917.23 274.82 o 6 11 13 559.32 512.56 207.95 o 8 9 16 1007.67 954.15 395.54 o 6 8 17 995.66 961.74 304.79 o 8 6 12 763.21 590.33 206.94 o 7 11 15 956.04 970.82 306.93 o 9 6 13 700.02 588.16 269.86 o 9 9 20 1833.54 1774.62 659.67 o 4 6 13 417.23 424.24 143.20 o 4 7 8 271.71 377.93 82.98 o 8 6 13 705.58 666.80 247.13 o 1 1 3 456.56 431.01 98.60 o 9 7 21 1385.60 1342.65 669.95 o 9 11 14 1826.66 1873.08 392.46 o 6 7 9 323.26 302.34 112.35 o 6 9 15 824.51 1169.51 261.57 o 7 11 17 1332.84 1443.29 392.69 o 6 10 13 736.08 664.45 213.48 o 5 7 8 303.58 248.72 90.87 o 6 8 12 487.49 470.73 180.66 o 6 7 13 463.81 615.55 189.56 o 7 9 20 1301.75 1351.15 491.78 o 5 5 10 279.32 261.45 111.42 o 5 11 17 1160.05 947.72 284.71 o 6 10 17 875.50 821.32 334.51 o 7 8 16 617.92 923.98 322.28 o 5 5 15 395.70 425.02 177.43 o 6 8 9 314.08 258.64 112.17 o 2 2 3 145.48 214.97 57.32 o 2 2 4 124.64 95.91 43.86 o 8 11 15 996.82 972.19 360.65 o 5 7 12 399.33 366.39 154.82 o 7 7 21 1038.77 1239.28 464.55 o 7 9 15 876.15 1133.17 289.66 o 5 9 13 408.49 523.99 174.41 o 3 6 11 159.82 244.22 85.04 o 6 11 19 1109.16 989.78 420.90 o 5 9 15 524.78 469.59 216.96 o 8 10 15 807.50 868.00 357.75 o 5 7 17 555.35 495.67 238.77 o 4 6 7 164.29 137.52 62.23 o 5 6 17 496.32 465.08 222.16 o 8 11 12 612.78 553.96 229.52 o 6 6 15 300.45 434.96 204.54 o 6 12 19 1318.60 1453.95 447.71 o 8 10 14 740.19 754.14 317.51 o 3 8 12 188.89 220.85 91.06 o 4 8 10 199.99 262.37 94.40 o 9 6 15 744.14 724.37 326.55 o 5 6 11 213.67 354.43 130.87 o 12 8 19 1652.48 2874.03 842.58 o 9 10 13 697.48 676.88 309.18 o 9 8 22 1245.89 2462.79 846.58 o 8 9 18 603.93 1048.31 492.99 o 5 6 9 266.95 314.29 110.05 o 5 0 6 8487.89 10420.77 178.97 o 4 0 9 9630.96 9290.33 174.54 o 5 0 7 6492.53 6822.70 146.61 o 3 0 10 11048.46 9639.33 208.06 o 3 0 7 6033.07 5957.48 117.94 o 3 0 9 7205.12 6099.31 127.79 o 4 -1 8 4107.49 4145.49 112.19 o 3 -1 9 3162.26 3448.91 122.00 o 3 -1 8 2504.93 2573.02 98.79 o 3 -1 11 4607.77 4336.04 162.17 o 4 0 6 2917.33 2967.95 83.63 o 3 0 8 3681.32 3452.37 118.46 o 4 1 8 4107.50 3544.47 108.88 o 4 1 6 3783.15 3511.27 97.79 o 4 0 8 3453.03 3162.77 102.08 o 3 1 7 5314.55 4096.94 109.38 o 3 0 5 2734.83 2618.95 75.65 o 6 2 11 5425.40 5726.08 188.75 o 4 2 8 3448.44 2842.23 92.73 o 4 0 10 2926.74 2755.98 115.96 o 3 1 9 3162.26 2742.75 118.45 o 3 1 8 2504.93 2254.44 104.31 o 3 1 4 3626.68 3327.60 100.79 o 7 1 12 5087.91 5273.05 258.00 o 4 0 11 2866.40 2840.62 174.54 o 5 1 7 1789.81 1912.59 89.37 o 4 0 5 1208.91 1126.11 53.27 o 6 2 8 2630.83 2433.78 111.95 o 5 2 13 3734.02 3787.35 172.06 o 3 0 6 1510.10 1628.92 63.87 o 5 0 10 2423.55 2256.76 137.01 o 5 3 14 3771.12 3940.57 239.09 o 5 1 12 2833.54 2694.91 155.73 o 7 -1 12 5087.90 5577.16 338.59 o 4 2 9 1819.99 1582.59 76.85 o 6 0 9 1927.27 2250.73 193.54 o 3 -1 10 1463.59 1743.94 120.25 o 2 1 5 2545.85 2345.23 84.97 o 5 1 10 2079.66 2036.67 123.87 o 5 -1 10 2079.66 2264.09 147.71 o 3 1 5 1795.39 1771.96 67.62 o 5 -1 12 2833.54 2894.00 202.25 o 2 0 5 1337.17 1249.72 65.24 o 5 0 9 1577.43 2055.72 123.46 o 6 0 8 1868.94 2448.44 137.62 o 2 1 6 1958.93 1583.16 83.18 o 6 2 9 2063.80 1780.86 111.85 o 5 0 14 3575.42 3095.82 227.14 o 7 1 10 2532.64 2811.68 194.16 o 7 -1 10 2532.64 3421.70 248.46 o 5 -1 13 2523.38 2480.38 288.80 o 4 1 5 1030.82 1065.63 73.10 o 5 1 13 2523.38 2701.23 253.24 o 5 0 15 3349.80 4056.55 392.61 o 6 2 16 3943.09 4371.16 411.61 o 3 1 10 1463.59 1303.88 72.24 o 3 1 6 1120.19 963.50 54.20 o 8 2 11 2891.68 3408.36 312.33 o 6 -1 8 1114.42 1225.54 181.59 o 4 2 13 2020.01 1934.41 163.91 o 4 0 12 1527.12 1562.88 184.71 o 5 0 11 1399.83 1466.55 195.71 o 7 -1 13 2581.97 2729.80 494.15 o 7 1 13 2581.97 2605.04 348.17 o 6 0 14 3056.58 3124.38 271.43 o 4 -1 9 753.65 806.37 122.35 o 1 0 3 4181.52 3046.00 200.53 o 4 1 13 1516.08 1283.74 176.91 o 6 1 8 1114.42 1080.25 139.77 o 8 1 14 3346.37 3759.81 377.43 o 7 2 9 1397.04 1527.94 132.06 o 6 2 10 1350.21 1273.32 166.22 o 9 1 12 2872.87 3332.56 498.09 o 5 2 10 1005.89 993.62 132.72 o 8 0 13 3448.40 4158.57 386.82 o 6 2 14 2057.71 1798.89 190.76 o 6 2 15 2455.38 1755.70 222.49 o 4 -1 12 1274.91 1328.71 199.78 o 9 0 12 3034.01 3752.80 420.31 o 3 2 10 697.09 656.22 75.75 o 4 -1 11 955.07 910.57 157.45 o 6 -2 16 3943.10 4187.44 476.96 o 4 1 12 1274.91 1213.16 160.36 o 4 -1 13 1516.07 1721.65 229.58 o 6 1 12 1639.39 1507.88 245.63 o 1 0 2 13857.96 10002.91 788.89 o 4 2 11 1100.28 976.59 124.59 o 4 1 9 753.65 732.83 72.10 o 6 1 14 1688.34 1931.90 314.75 o 4 1 11 955.07 924.84 135.07 o 8 -1 14 3346.38 4563.80 458.85 o 6 -2 15 2455.38 1071.36 425.77 o 2 0 3 432.06 493.47 52.13 o 6 1 13 1349.59 1539.09 259.89 o 2 1 4 978.63 922.32 65.11 o 7 3 13 1891.29 2012.64 262.89 o 7 2 15 2104.86 1927.12 394.22 o 5 2 11 930.83 948.82 147.83 o 6 2 13 1350.02 1091.89 231.20 o 6 -1 14 1688.33 2029.19 404.89 o 6 3 15 1883.04 1914.53 193.40 o 9 -1 12 2872.87 3761.06 494.83 o 6 2 12 1186.23 999.49 133.43 o 5 -1 8 600.04 598.15 131.20 o 5 -1 11 702.72 909.40 201.81 o 7 3 10 904.83 885.24 167.43 o 6 -1 12 1639.40 1408.23 343.52 o 5 1 11 702.72 651.92 160.42 o 7 2 13 1312.97 839.23 269.51 o 6 0 7 737.38 851.92 99.30 o 7 1 16 2238.00 1950.42 491.26 o 2 0 7 347.12 322.56 44.65 o 6 -1 13 1349.59 1169.39 353.03 o 5 1 8 600.04 611.45 83.37 o 4 2 14 1111.22 814.93 169.73 o 2 0 4 310.12 415.75 46.89 o 8 2 13 1549.07 873.99 339.97 o 5 2 9 588.05 556.69 108.17 o 5 1 18 2317.81 2459.70 427.82 o 5 2 16 1669.29 1810.10 269.91 o 7 2 12 1244.86 815.71 205.76 o 6 1 11 646.12 661.88 194.14 o 2 0 6 235.18 214.81 43.15 o 5 0 16 1690.49 916.70 320.51 o 4 -1 15 1198.33 1358.42 303.86 o 5 -1 18 2317.81 2469.49 537.07 o 5 2 17 1891.39 1235.16 286.78 o 8 3 15 1763.91 1589.88 410.27 o 4 0 7 291.50 222.05 79.12 o 5 1 14 878.40 930.99 256.30 o 6 3 13 835.40 991.59 199.09 o 7 -1 15 1589.49 864.76 431.99 o 7 1 15 1589.49 1741.45 438.26 o 11 1 13 2526.49 2256.98 735.42 o 9 0 14 2801.91 1705.08 564.80 o 5 2 8 462.47 396.65 96.32 o 7 1 18 1908.79 1866.69 629.86 o 4 2 10 353.16 411.16 95.06 o 10 1 14 2197.24 2427.56 751.37 o 7 0 16 1989.52 1365.84 554.97 o 7 1 17 1845.45 1937.02 516.84 o 6 3 11 454.84 640.25 151.71 o 6 0 15 1162.28 1906.30 388.75 o 6 -1 18 2027.50 1991.20 697.08 o 5 -2 18 2210.75 1802.48 630.01 o 5 -2 17 1891.38 2249.70 558.44 o 8 1 15 1307.46 1191.84 525.06 o 5 1 17 1103.24 848.40 310.74 o 6 1 18 2027.50 1929.87 525.96 o 9 3 14 1353.28 687.02 342.95 o 7 1 9 534.78 483.43 184.78 o 8 -1 16 1499.95 2352.42 843.20 o 10 -1 14 2197.24 1413.30 683.56 o 8 2 10 869.03 865.50 238.83 o 10 0 13 2351.73 3929.83 752.80 o 8 1 16 1499.95 1543.47 516.05 o 7 -1 16 2238.00 1376.94 569.11 o 7 -2 15 2104.86 994.75 486.75 o 3 0 4 180.27 101.03 36.88 o 6 0 17 1707.21 1574.59 580.00 o 7 3 11 605.76 593.49 187.29 o 5 3 17 1066.69 1252.64 274.03 o 8 4 17 1367.65 1679.12 461.70 o 9 2 14 1427.48 963.35 466.19 o 6 4 19 1547.70 1579.84 420.63 o 8 3 11 623.97 533.90 221.60 o 6 3 12 548.97 691.07 174.60 o 8 4 19 1432.96 1198.82 564.47 o 5 -1 16 882.65 736.72 337.42 o 6 0 23 3308.59 3681.75 1030.86 o 6 -1 11 646.12 1078.33 232.07 o 7 -1 18 1908.79 1347.99 636.21 o 5 1 16 882.65 566.19 272.59 o 5 -1 17 1103.24 925.46 381.00 o 8 3 16 1094.90 911.09 421.48 o 9 3 17 1596.36 1844.72 588.67 o 8 -1 10 652.46 1162.69 347.53 o 9 5 21 1601.96 1667.10 798.70 o 10 3 13 1547.19 1173.24 447.56 o 7 2 18 1135.68 1031.76 448.30 o 10 4 19 2175.20 2656.41 859.86 o 9 2 12 821.96 1252.96 377.07 o 7 0 11 490.01 537.98 268.54 o 6 3 21 1057.09 1270.27 618.06 o 7 0 14 787.37 873.55 364.12 o 6 1 10 319.29 581.48 174.71 o 7 0 21 2365.86 3299.58 1057.35 o 10 5 18 1112.44 1345.61 655.80 o 4 1 10 172.94 288.84 108.68 o 9 1 14 1322.13 1144.92 548.58 o 11 -1 13 2526.49 2679.37 887.92 o 6 -1 9 194.43 270.02 134.92 o 6 1 9 194.43 378.51 134.23 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