#------------------------------------------------------------------------------ #$Date: 2009-11-11 20:41:08 +0200 (Wed, 11 Nov 2009) $ #$Revision: 840 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2223558.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_2223558_Fobs loop_ _publ_author_name 'Shawkataly, Omar bin' 'Khan, Imthyaz Ahmed' 'Goh, Jia Hao' 'Fun, Hoong-Kun' _publ_section_title ; 1,6-Bis(diphenylarsino)hexane ; _journal_coeditor_code SJ2648 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2591 _journal_page_last o2592 _journal_volume 65 _journal_year 2009 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 101.076 _cell_angle_gamma 90.000 _cell_length_a 12.3774 _cell_length_b 5.7145 _cell_length_c 18.1263 _exptl_crystal_F_000 556.00 _reflns_d_resolution_high 0.6181 _[local]_cod_data_source_file sj2648Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' iaklg2_0m in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 263.30 _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+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 4634.43 4968.30 153.10 o 3 0 0 5054.85 5330.84 165.96 o 4 0 0 1743.90 1710.37 35.67 o 5 0 0 1406.85 1575.07 33.88 o 6 0 0 8645.84 9068.84 196.42 o 7 0 0 5842.96 5980.60 132.34 o 8 0 0 11.12 11.15 3.94 o 9 0 0 1674.55 1601.85 37.80 o 10 0 0 1564.96 1493.74 36.57 o 11 0 0 1038.61 1053.94 36.32 o 12 0 0 76.58 67.37 19.32 o 13 0 0 2013.20 2049.52 69.07 o 14 0 0 2575.21 2525.46 112.28 o 15 0 0 14.06 2.47 18.64 o 16 0 0 481.67 568.12 33.64 o 17 0 0 659.00 669.89 37.77 o 18 0 0 107.92 123.68 21.19 o 19 0 0 135.97 147.45 35.40 o 1 1 0 7807.04 8273.31 313.01 o 2 1 0 3144.06 3244.25 84.20 o 3 1 0 192.65 163.17 6.98 o 4 1 0 24.74 20.46 2.82 o 5 1 0 16.00 14.34 2.85 o 6 1 0 117.17 138.22 5.31 o 7 1 0 223.21 246.83 7.38 o 8 1 0 132.03 128.05 6.55 o 9 1 0 52.95 39.75 5.39 o 10 1 0 575.31 563.29 13.49 o 11 1 0 28.47 32.99 5.52 o 12 1 0 42.96 27.47 6.72 o 13 1 0 166.57 172.47 13.94 o 14 1 0 45.45 19.19 8.34 o 15 1 0 63.51 59.49 10.60 o 16 1 0 0.87 4.85 11.85 o 17 1 0 0.58 -7.63 26.31 o 18 1 0 11.84 7.05 35.15 o 19 1 0 29.42 10.64 21.85 o 0 2 0 7776.53 8008.04 251.04 o 1 2 0 3995.59 4003.13 90.30 o 2 2 0 1916.61 2028.09 48.79 o 3 2 0 7380.51 7321.25 165.07 o 4 2 0 1322.34 1129.74 34.87 o 5 2 0 26.54 44.51 5.31 o 6 2 0 6261.58 6305.63 127.32 o 7 2 0 7575.21 7479.83 136.77 o 8 2 0 1972.37 1895.01 37.35 o 9 2 0 1059.80 998.27 23.76 o 10 2 0 1627.81 1583.66 36.86 o 11 2 0 1676.67 1523.53 42.85 o 12 2 0 178.64 174.51 14.52 o 13 2 0 923.70 938.95 35.00 o 14 2 0 1406.40 1420.76 42.80 o 15 2 0 8.90 -11.43 11.43 o 16 2 0 408.50 453.82 43.27 o 17 2 0 894.48 999.83 60.85 o 18 2 0 2.91 -8.22 16.43 o 19 2 0 21.83 12.03 21.48 o 1 3 0 666.49 627.40 15.47 o 2 3 0 1214.90 1194.27 24.20 o 3 3 0 228.43 263.88 10.07 o 4 3 0 1056.12 1041.04 26.91 o 5 3 0 1006.62 976.22 28.66 o 6 3 0 84.34 72.51 11.58 o 7 3 0 19.50 8.09 6.60 o 8 3 0 204.77 196.36 14.07 o 9 3 0 59.67 58.38 8.18 o 10 3 0 353.35 334.59 15.11 o 11 3 0 61.84 43.43 9.71 o 12 3 0 280.46 270.19 21.07 o 13 3 0 11.97 4.62 10.60 o 14 3 0 8.61 -1.75 10.56 o 15 3 0 96.39 102.99 13.65 o 16 3 0 62.60 56.58 16.34 o 17 3 0 11.98 12.64 17.69 o 18 3 0 86.45 131.79 35.62 o 0 4 0 7288.78 7039.36 159.41 o 1 4 0 947.23 935.39 19.62 o 2 4 0 27.61 20.13 4.23 o 3 4 0 1283.20 1265.48 27.02 o 4 4 0 1236.33 1204.82 33.25 o 5 4 0 799.72 770.56 31.50 o 6 4 0 2148.31 2158.95 67.27 o 7 4 0 3646.04 3691.84 92.58 o 8 4 0 748.54 777.49 29.62 o 9 4 0 1461.68 1492.68 46.27 o 10 4 0 1346.51 1372.79 44.57 o 11 4 0 256.71 225.45 40.85 o 12 4 0 15.79 10.23 12.67 o 13 4 0 834.26 926.23 38.94 o 14 4 0 954.48 962.21 39.56 o 15 4 0 1.03 3.81 13.91 o 16 4 0 208.49 207.76 19.39 o 17 4 0 174.40 163.24 20.10 o 1 5 0 1016.16 982.55 27.20 o 2 5 0 79.89 77.76 8.45 o 3 5 0 211.21 188.61 13.92 o 4 5 0 3.46 -4.77 7.99 o 5 5 0 695.09 732.38 26.77 o 6 5 0 883.06 820.32 36.24 o 7 5 0 105.28 106.60 14.14 o 8 5 0 517.71 489.40 46.43 o 9 5 0 192.65 217.94 35.13 o 10 5 0 75.48 68.37 14.92 o 11 5 0 185.78 163.92 19.17 o 12 5 0 591.45 560.28 30.47 o 13 5 0 121.90 129.69 19.93 o 14 5 0 45.58 31.07 16.86 o 15 5 0 110.60 58.75 40.85 o 16 5 0 13.46 53.58 41.23 o 0 6 0 3035.72 3175.27 97.34 o 1 6 0 315.19 365.20 19.56 o 2 6 0 34.93 45.64 10.13 o 3 6 0 829.51 828.18 27.28 o 4 6 0 552.84 561.52 22.44 o 5 6 0 20.12 9.16 10.53 o 6 6 0 844.49 883.22 35.83 o 7 6 0 1095.21 1074.99 46.79 o 8 6 0 33.78 33.27 15.76 o 9 6 0 217.70 240.48 24.97 o 10 6 0 213.86 197.93 21.75 o 11 6 0 94.61 110.82 18.59 o 12 6 0 193.15 184.76 48.64 o 13 6 0 178.59 136.89 31.98 o 14 6 0 200.06 172.19 36.86 o 1 7 0 244.45 247.53 18.48 o 2 7 0 686.69 747.38 28.07 o 3 7 0 139.32 150.77 15.30 o 4 7 0 64.09 58.07 12.83 o 5 7 0 598.81 614.87 28.35 o 6 7 0 269.31 252.07 22.55 o 7 7 0 22.59 3.73 14.00 o 8 7 0 209.17 204.15 46.47 o 9 7 0 208.71 191.88 25.67 o 10 7 0 51.23 33.31 19.65 o 11 7 0 117.21 103.17 23.99 o 12 7 0 171.41 160.20 35.37 o 0 8 0 234.26 253.26 31.66 o 1 8 0 119.03 96.55 15.91 o 2 8 0 68.59 73.30 16.58 o 3 8 0 219.28 190.91 20.25 o 4 8 0 15.73 -6.36 14.58 o 5 8 0 7.98 -0.01 15.38 o 6 8 0 203.15 233.18 25.51 o 7 8 0 231.27 179.80 23.43 o 8 8 0 50.75 39.07 21.08 o 9 8 0 57.82 21.46 35.59 o 1 9 0 168.27 215.11 37.92 o 2 9 0 180.99 205.92 34.62 o 3 9 0 0.88 14.12 25.25 o 4 9 0 90.44 71.40 26.62 o -19 1 1 357.17 346.35 31.02 o -18 1 1 653.09 725.24 41.92 o -17 1 1 71.78 60.67 14.91 o -16 1 1 205.56 198.48 16.61 o -15 1 1 932.76 973.77 28.29 o -14 1 1 542.10 549.03 19.78 o -13 1 1 374.13 352.88 15.23 o -12 1 1 2264.60 2289.74 59.14 o -11 1 1 2254.32 2205.06 35.94 o -10 1 1 116.20 116.93 6.69 o -9 1 1 1570.15 1479.82 33.21 o -8 1 1 6212.57 5725.76 117.57 o -7 1 1 1163.67 1155.04 22.85 o -6 1 1 3789.96 4070.55 60.98 o -5 1 1 6967.67 6767.78 131.41 o -4 1 1 3090.31 3071.57 69.47 o -3 1 1 3992.74 4158.52 94.55 o -2 1 1 1824.96 1864.87 43.52 o -1 1 1 11592.34 12188.68 265.18 o 0 1 1 364.72 395.64 15.46 o 1 1 1 24784.85 26814.15 590.59 o 2 1 1 5465.08 5401.69 118.94 o 3 1 1 6570.19 6829.26 175.11 o 4 1 1 352.15 320.04 13.16 o 5 1 1 7209.60 7360.25 119.91 o 6 1 1 7173.06 7452.00 108.19 o 7 1 1 407.02 422.54 11.27 o 8 1 1 4312.71 4006.99 68.56 o 9 1 1 3922.10 3771.76 59.03 o 10 1 1 206.19 207.02 8.15 o 11 1 1 235.74 222.19 9.42 o 12 1 1 2296.97 2319.28 40.49 o 13 1 1 798.95 856.22 23.67 o 14 1 1 16.50 32.53 8.78 o 15 1 1 1979.64 2120.97 65.31 o 16 1 1 627.40 682.00 30.65 o 17 1 1 0.53 14.25 18.72 o 18 1 1 477.43 419.54 32.78 o 19 1 1 282.43 283.49 56.83 o -19 2 1 8.43 0.66 21.41 o -18 2 1 66.16 65.83 19.11 o -17 2 1 4.67 20.95 16.56 o -16 2 1 9.54 -5.64 14.25 o -15 2 1 1.19 11.70 26.46 o -14 2 1 55.83 47.74 10.43 o -13 2 1 94.20 90.78 10.21 o -12 2 1 198.18 177.61 13.70 o -11 2 1 94.69 85.91 8.32 o -10 2 1 23.67 15.67 5.63 o -9 2 1 476.85 456.07 12.86 o -8 2 1 104.02 123.18 7.67 o -7 2 1 134.71 163.98 8.22 o -6 2 1 321.94 333.77 11.17 o -5 2 1 29.55 21.10 7.77 o -4 2 1 169.97 189.33 8.36 o -3 2 1 29.82 31.89 4.15 o -2 2 1 305.48 311.44 11.93 o -1 2 1 37.11 41.70 6.39 o 0 2 1 6.33 -1.15 5.59 o 1 2 1 20.49 16.69 4.57 o 2 2 1 74.50 81.11 5.79 o 3 2 1 1468.96 1569.10 35.90 o 4 2 1 471.49 488.08 16.60 o 5 2 1 5.20 -0.47 3.94 o 6 2 1 433.68 435.18 12.37 o 7 2 1 49.85 38.96 5.35 o 8 2 1 402.60 407.75 13.28 o 9 2 1 89.52 80.33 8.20 o 10 2 1 341.86 342.97 19.26 o 11 2 1 2.48 4.80 6.82 o 12 2 1 123.37 110.17 10.10 o 13 2 1 17.14 10.64 8.13 o 14 2 1 208.58 201.51 15.58 o 15 2 1 54.88 23.58 13.12 o 16 2 1 71.24 64.07 17.14 o 17 2 1 97.71 108.33 19.86 o 18 2 1 0.82 -1.63 20.01 o 19 2 1 13.61 4.62 22.19 o -18 3 1 208.60 265.95 29.72 o -17 3 1 210.31 224.42 24.20 o -16 3 1 88.19 66.60 14.31 o -15 3 1 861.87 854.81 28.98 o -14 3 1 870.55 857.87 28.84 o -13 3 1 45.70 38.55 11.76 o -12 3 1 1490.34 1495.99 41.22 o -11 3 1 1910.04 1841.44 47.41 o -10 3 1 457.29 447.48 18.79 o -9 3 1 416.68 410.48 17.03 o -8 3 1 4773.05 4730.82 99.93 o -7 3 1 28.62 31.83 7.72 o -6 3 1 2415.16 2284.14 59.01 o -5 3 1 5974.53 5827.87 110.24 o -4 3 1 1330.02 1307.72 26.73 o -3 3 1 458.95 578.57 15.19 o -2 3 1 9929.08 10166.77 170.24 o -1 3 1 7572.77 7755.14 141.09 o 0 3 1 18.99 27.81 3.83 o 1 3 1 2947.53 2879.58 55.71 o 2 3 1 8522.38 8468.31 155.89 o 3 3 1 2571.67 2345.96 47.74 o 4 3 1 40.30 36.88 7.15 o 5 3 1 2354.62 2283.96 58.74 o 6 3 1 2237.57 2214.91 66.15 o 7 3 1 267.77 291.42 18.18 o 8 3 1 3212.99 3225.79 72.31 o 9 3 1 2807.13 2752.89 64.16 o 10 3 1 8.50 13.04 7.34 o 11 3 1 601.26 612.09 21.13 o 12 3 1 1067.55 1038.02 29.83 o 13 3 1 328.89 337.42 18.05 o 14 3 1 31.30 39.01 10.56 o 15 3 1 959.67 943.88 38.15 o 16 3 1 300.91 349.14 23.83 o 17 3 1 0.02 -18.56 48.78 o 18 3 1 96.98 58.79 24.18 o -17 4 1 141.68 145.98 18.27 o -16 4 1 46.80 21.37 16.66 o -15 4 1 63.97 50.25 17.63 o -14 4 1 106.71 99.18 17.97 o -13 4 1 243.85 199.24 20.98 o -12 4 1 398.89 383.41 24.62 o -11 4 1 165.26 160.15 17.47 o -10 4 1 193.25 199.60 20.42 o -9 4 1 93.56 101.20 16.61 o -8 4 1 127.62 95.48 12.64 o -7 4 1 909.01 857.69 30.20 o -6 4 1 301.32 290.87 14.97 o -5 4 1 272.49 218.08 13.02 o -4 4 1 812.21 747.12 43.51 o -3 4 1 839.51 883.30 34.57 o -2 4 1 337.25 417.93 18.31 o -1 4 1 207.57 209.29 8.08 o 0 4 1 1881.35 1916.00 34.81 o 1 4 1 1364.13 1319.84 28.20 o 2 4 1 7.35 8.60 3.83 o 3 4 1 204.94 219.52 10.39 o 4 4 1 531.76 502.04 19.28 o 5 4 1 43.38 28.00 8.74 o 6 4 1 308.86 326.39 17.81 o 7 4 1 482.10 439.16 24.41 o 8 4 1 2.24 0.51 10.83 o 9 4 1 277.08 293.42 17.14 o 10 4 1 24.58 25.98 11.68 o 11 4 1 471.67 489.88 25.90 o 12 4 1 80.93 72.63 14.78 o 13 4 1 66.38 53.95 16.01 o 14 4 1 156.52 147.97 24.05 o 15 4 1 42.81 41.49 13.65 o 16 4 1 1.68 -3.93 14.71 o 17 4 1 85.17 79.95 24.06 o -16 5 1 7.57 -23.51 32.51 o -15 5 1 295.35 270.98 65.98 o -14 5 1 124.24 146.94 35.00 o -13 5 1 161.01 210.97 25.84 o -12 5 1 658.35 657.41 43.00 o -11 5 1 458.02 472.79 28.09 o -10 5 1 45.65 15.10 14.41 o -9 5 1 799.65 760.30 37.13 o -8 5 1 1373.78 1402.13 52.53 o -7 5 1 487.99 454.71 23.54 o -6 5 1 425.43 405.24 19.90 o -5 5 1 2119.94 2011.28 58.01 o -4 5 1 1490.46 1462.19 40.48 o -3 5 1 37.77 13.83 8.20 o -2 5 1 472.12 501.20 17.08 o -1 5 1 1242.52 1271.11 28.77 o 0 5 1 37.47 35.90 8.07 o 1 5 1 3477.93 3453.15 64.76 o 2 5 1 813.17 804.67 24.26 o 3 5 1 735.35 701.05 27.74 o 4 5 1 160.48 143.83 15.41 o 5 5 1 1504.54 1515.61 84.86 o 6 5 1 2088.49 2039.77 90.01 o 7 5 1 12.81 12.57 10.00 o 8 5 1 915.50 936.43 51.96 o 9 5 1 1738.54 1793.44 54.42 o 10 5 1 43.13 26.92 13.00 o 11 5 1 97.82 121.84 17.47 o 12 5 1 560.60 480.84 28.45 o 13 5 1 111.13 73.60 17.72 o 14 5 1 68.33 13.92 24.42 o 15 5 1 460.78 506.75 69.82 o 16 5 1 72.63 6.97 36.97 o -15 6 1 72.38 25.84 39.88 o -14 6 1 73.90 44.22 34.62 o -13 6 1 281.82 281.24 30.64 o -12 6 1 13.52 7.32 17.36 o -11 6 1 178.23 173.39 20.88 o -10 6 1 342.54 373.72 25.23 o -9 6 1 373.64 378.28 29.47 o -8 6 1 38.65 41.94 16.39 o -7 6 1 503.85 517.02 32.26 o -6 6 1 1117.07 1051.92 45.14 o -5 6 1 0.39 -3.84 10.01 o -4 6 1 169.65 165.05 14.49 o -3 6 1 368.54 370.29 18.50 o -2 6 1 44.79 51.81 10.30 o -1 6 1 5.24 -7.33 8.25 o 0 6 1 1039.76 1052.22 30.63 o 1 6 1 65.38 81.92 11.48 o 2 6 1 33.94 29.79 9.42 o 3 6 1 558.85 605.43 23.19 o 4 6 1 750.07 722.15 40.97 o 5 6 1 93.70 80.93 13.03 o 6 6 1 379.18 404.23 24.70 o 7 6 1 581.60 567.40 33.96 o 8 6 1 368.63 422.78 24.76 o 9 6 1 2.38 1.44 13.05 o 10 6 1 447.15 439.08 30.76 o 11 6 1 30.30 7.85 15.10 o 12 6 1 2.97 -10.48 21.04 o 13 6 1 105.13 96.61 31.07 o 14 6 1 101.72 112.52 33.09 o -12 7 1 114.14 72.09 23.41 o -11 7 1 287.30 288.50 41.81 o -10 7 1 1.77 -18.53 18.53 o -9 7 1 4.33 7.98 17.43 o -8 7 1 182.56 174.87 41.35 o -7 7 1 38.90 25.48 17.16 o -6 7 1 129.44 125.59 21.55 o -5 7 1 451.11 431.16 24.71 o -4 7 1 235.26 196.93 16.94 o -3 7 1 7.04 5.12 10.62 o -2 7 1 627.81 661.43 26.33 o -1 7 1 621.06 615.40 28.59 o 0 7 1 36.34 4.55 12.81 o 1 7 1 376.09 378.03 20.54 o 2 7 1 646.54 640.93 26.07 o 3 7 1 76.79 72.87 13.27 o 4 7 1 1.40 7.98 11.54 o 5 7 1 92.52 78.40 15.29 o 6 7 1 236.19 227.51 22.04 o 7 7 1 6.54 10.38 15.09 o 8 7 1 502.85 541.97 36.37 o 9 7 1 142.50 147.54 23.88 o 10 7 1 71.03 25.57 26.37 o 11 7 1 17.22 -2.22 51.95 o 12 7 1 371.58 332.53 70.21 o -9 8 1 145.50 66.50 30.88 o -8 8 1 4.65 -5.16 16.24 o -7 8 1 176.42 203.35 25.70 o -6 8 1 145.08 134.90 32.21 o -5 8 1 2.90 -8.19 14.81 o -4 8 1 129.07 122.34 20.45 o -3 8 1 368.55 430.24 29.55 o -2 8 1 201.76 255.65 21.97 o -1 8 1 199.13 200.26 18.97 o 0 8 1 241.79 256.18 20.08 o 1 8 1 298.15 290.76 21.02 o 2 8 1 10.78 26.94 14.34 o 3 8 1 247.32 255.94 22.40 o 4 8 1 85.77 74.13 17.02 o 5 8 1 29.63 18.96 19.13 o 6 8 1 70.37 100.03 20.82 o 7 8 1 236.61 281.69 30.69 o 8 8 1 176.85 176.03 35.60 o 9 8 1 33.99 47.29 29.57 o -4 9 1 83.33 91.49 28.14 o -3 9 1 3.03 9.06 23.62 o -2 9 1 59.96 36.68 42.79 o -1 9 1 60.45 37.89 26.58 o 0 9 1 1.01 11.75 23.99 o 1 9 1 93.36 51.53 26.90 o 2 9 1 126.87 87.31 35.51 o 3 9 1 45.63 -19.71 19.71 o 4 9 1 33.35 27.00 25.67 o -19 0 2 342.02 460.02 47.79 o -18 0 2 49.20 33.11 18.28 o -17 0 2 1159.50 1237.59 53.38 o -16 0 2 998.60 1022.06 46.02 o -15 0 2 315.17 291.86 40.41 o -14 0 2 411.07 422.55 22.97 o -13 0 2 1384.89 1480.56 57.41 o -12 0 2 1044.44 1076.61 33.12 o -11 0 2 20.27 18.22 7.70 o -10 0 2 3554.04 3600.60 70.48 o -9 0 2 5119.61 5113.06 96.42 o -8 0 2 34.18 33.20 5.42 o -7 0 2 2116.17 1958.68 49.22 o -6 0 2 11343.86 12371.02 219.42 o -5 0 2 126.87 126.33 8.60 o -4 0 2 13673.13 14244.92 350.48 o -3 0 2 69329.16 68434.43 2958.56 o -2 0 2 2861.89 3083.02 99.91 o -1 0 2 12.71 14.74 2.01 o 0 0 2 14395.88 16311.23 506.51 o 1 0 2 2927.49 3307.69 209.67 o 2 0 2 531.80 625.90 23.74 o 3 0 2 671.87 601.87 26.04 o 4 0 2 7259.16 6988.98 212.61 o 5 0 2 922.87 816.36 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