#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/06/2010612.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_2010612_Fobs loop_ _publ_author_name 'Cross, Wendy I.' 'Dahalan, Mohjat Z.' 'Godfrey, Stephen M.' 'Jaiboon, Nongnuch' 'McAuliffe, Charles A.' 'Pritchard, Robin G.' 'Thompson, Graeme M.' _publ_section_title ; (Triphenylarsine)iodinemonobromine: a charge-transfer adduct in which arsenic selectively bonds to iodine ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 140 _journal_page_last 141 _journal_volume 56 _journal_year 2000 _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 92.176 _cell_angle_gamma 90.000 _cell_length_a 9.1198 _cell_length_b 9.9597 _cell_length_c 19.4830 _exptl_crystal_F_000 976.00 _reflns_d_resolution_high 0.8414 _[local]_cod_data_source_file cf1314Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' mo1 in P 21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 367.35 _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 1 0 0 1416.05 1156.36 16.75 o 2 0 0 44538.83 41463.39 99.68 o 3 0 0 40.00 40.20 25.69 o 4 0 0 362.10 503.25 35.45 o 5 0 0 494.83 560.47 45.99 o 6 0 0 53686.52 56132.11 249.61 o 7 0 0 611.95 735.49 79.60 o 8 0 0 28978.65 32250.22 259.80 o 9 0 0 4852.75 4977.35 157.66 o 10 0 0 17.98 48.31 143.07 o 1 1 0 13811.17 13107.74 45.73 o 2 1 0 14372.16 14324.37 63.88 o 3 1 0 6656.61 7116.12 58.75 o 5 1 0 1088.91 1169.41 51.88 o 6 1 0 3392.54 3563.50 80.57 o 7 1 0 8266.13 8804.44 125.27 o 8 1 0 3455.75 3459.19 116.02 o 9 1 0 5550.27 5598.04 147.16 o 10 1 0 2412.32 2208.60 147.55 o 0 2 0 3000.83 2799.47 53.85 o 1 2 0 14595.96 14458.70 69.41 o 2 2 0 3281.24 3223.47 41.90 o 3 2 0 4436.06 4867.11 55.04 o 4 2 0 29183.97 30272.42 140.31 o 5 2 0 16855.43 17921.34 128.62 o 6 2 0 2541.77 2608.21 75.84 o 7 2 0 101.07 81.82 68.97 o 8 2 0 57.62 228.71 85.39 o 9 2 0 2129.30 2075.72 117.50 o 10 2 0 2010.57 1856.81 142.35 o 1 3 0 7472.27 7462.56 64.63 o 2 3 0 776.07 920.29 36.28 o 3 3 0 76976.95 80573.62 219.25 o 4 3 0 2776.75 3220.77 61.94 o 5 3 0 16785.75 18036.42 134.73 o 6 3 0 2175.31 2201.17 76.78 o 7 3 0 33.04 23.84 70.97 o 8 3 0 1043.17 975.29 96.36 o 9 3 0 7601.59 7239.20 157.67 o 10 3 0 1508.69 1429.26 134.39 o 0 4 0 1847.79 1933.82 62.51 o 1 4 0 19777.98 18758.86 104.56 o 2 4 0 2817.62 3102.44 57.52 o 3 4 0 4451.75 4854.60 71.52 o 4 4 0 7341.02 7563.33 91.02 o 5 4 0 12756.46 13496.72 128.36 o 6 4 0 2143.15 2194.26 80.46 o 7 4 0 73.99 36.53 75.41 o 8 4 0 261.82 334.26 91.16 o 9 4 0 2448.77 2304.29 131.53 o 10 4 0 609.43 772.56 130.06 o 1 5 0 16435.36 16019.89 112.14 o 2 5 0 8116.41 8368.85 97.91 o 3 5 0 706.49 835.98 51.47 o 4 5 0 524.67 564.20 55.02 o 5 5 0 79.38 228.61 59.90 o 6 5 0 1861.78 1946.10 85.97 o 7 5 0 6478.75 7265.22 133.20 o 8 5 0 2372.43 2159.39 115.57 o 9 5 0 2376.82 2251.35 131.68 o 0 6 0 52338.98 51152.26 263.99 o 1 6 0 18.32 39.08 47.19 o 2 6 0 5666.02 5536.94 94.49 o 3 6 0 2179.25 2261.79 73.39 o 4 6 0 34.05 122.85 57.39 o 5 6 0 12.75 47.17 64.76 o 6 6 0 20608.41 21264.94 195.75 o 7 6 0 594.38 453.27 97.61 o 8 6 0 8665.46 8979.26 167.02 o 9 6 0 1282.55 1251.28 124.43 o 1 7 0 2604.97 2295.29 72.45 o 2 7 0 9879.89 10015.86 134.29 o 3 7 0 389.26 526.47 64.43 o 4 7 0 1725.58 1992.13 83.20 o 5 7 0 110.27 152.69 73.65 o 6 7 0 1968.19 2130.88 102.88 o 7 7 0 703.31 838.32 101.40 o 8 7 0 1817.53 1939.72 118.20 o 0 8 0 942.75 740.99 81.06 o 1 8 0 2627.39 1954.32 94.88 o 2 8 0 3874.48 3896.59 107.67 o 3 8 0 535.89 561.13 78.14 o 4 8 0 3776.72 4194.00 116.84 o 5 8 0 1284.32 1356.26 97.96 o 6 8 0 1180.32 1222.76 99.48 o 7 8 0 505.47 631.82 99.31 o 1 9 0 326.47 296.24 74.14 o 2 9 0 28.42 62.37 76.14 o 3 9 0 12282.79 13933.45 171.06 o 4 9 0 180.91 117.26 88.26 o 5 9 0 2405.42 2624.03 113.00 o 6 9 0 403.63 513.15 98.70 o 7 9 0 14.96 216.91 106.69 o 0 10 0 1078.31 753.55 100.30 o 1 10 0 1913.73 1301.04 113.19 o 2 10 0 171.20 73.83 88.16 o 3 10 0 570.29 647.59 97.63 o 4 10 0 707.09 695.55 102.20 o 5 10 0 2385.38 2466.79 126.16 o 1 11 0 1608.00 1158.00 120.25 o 2 11 0 630.95 450.02 103.24 o 3 11 0 14.17 192.22 97.74 o -10 1 1 3386.51 3277.44 158.40 o -9 1 1 604.63 688.23 110.25 o -8 1 1 317.62 451.03 88.07 o -7 1 1 7427.45 7726.97 123.28 o -6 1 1 7177.28 7344.72 101.84 o -5 1 1 12486.96 12614.47 107.16 o -4 1 1 15689.54 16166.51 101.02 o -3 1 1 81.39 110.09 27.50 o -2 1 1 174.46 251.25 24.24 o -1 1 1 27877.39 28584.49 72.69 o 0 1 1 1293.38 1471.27 49.01 o 1 1 1 16096.09 15214.29 50.04 o 2 1 1 41673.18 42451.89 107.53 o 3 1 1 909.17 932.29 32.84 o 4 1 1 45.21 52.77 34.35 o 5 1 1 13625.06 14046.76 111.58 o 6 1 1 2.27 130.57 53.71 o 7 1 1 13793.93 14133.36 151.75 o 8 1 1 5496.72 5475.53 127.75 o 9 1 1 1350.11 1313.23 114.19 o 10 1 1 310.08 164.04 127.43 o -10 2 1 2791.69 2596.57 146.14 o -9 2 1 4376.25 4239.44 136.96 o -8 2 1 2651.23 2733.62 107.36 o -7 2 1 6845.18 7070.18 117.02 o -6 2 1 134.51 62.63 55.16 o -5 2 1 724.17 814.02 51.90 o -4 2 1 18793.68 19596.55 115.43 o -3 2 1 13228.26 14448.46 86.95 o -2 2 1 18210.14 19828.93 87.04 o -1 2 1 12888.63 14014.32 67.80 o 0 2 1 7488.86 5465.28 1346.95 o 1 2 1 8867.60 7528.74 56.25 o 2 2 1 31759.24 31751.02 103.79 o 3 2 1 6229.36 6524.91 62.07 o 4 2 1 31694.79 33122.54 146.51 o 5 2 1 10039.05 10626.24 102.88 o 6 2 1 841.61 924.04 64.00 o 7 2 1 115.95 119.49 68.77 o 8 2 1 5694.18 5714.05 127.27 o 9 2 1 27.39 189.15 98.40 o 10 2 1 6583.84 6287.49 172.94 o -10 3 1 106.19 24.41 122.89 o -9 3 1 40.41 35.68 102.64 o -8 3 1 214.96 92.25 88.80 o -7 3 1 0.94 26.11 69.61 o -6 3 1 3.32 26.89 56.11 o -5 3 1 209.85 212.79 50.71 o -4 3 1 647.72 792.52 45.46 o -3 3 1 328.02 541.27 38.07 o -2 3 1 3.13 29.25 31.63 o -1 3 1 526.16 562.49 32.82 o 0 3 1 5875.38 5969.33 220.11 o 1 3 1 1165.42 911.52 35.01 o 2 3 1 2917.74 3095.62 48.85 o 3 3 1 841.55 930.28 40.68 o 4 3 1 683.08 849.02 46.26 o 5 3 1 60.30 185.52 49.85 o 6 3 1 547.90 560.47 64.04 o 7 3 1 319.58 318.67 73.69 o 8 3 1 145.98 155.62 87.55 o 9 3 1 32.76 164.60 104.99 o 10 3 1 66.11 12.27 121.69 o -10 4 1 3816.30 3458.21 154.99 o -9 4 1 2205.38 2019.75 127.00 o -8 4 1 2559.42 2616.09 113.15 o -7 4 1 6069.65 6405.92 123.00 o -6 4 1 271.45 359.45 63.70 o -5 4 1 142.33 105.66 53.86 o -4 4 1 17076.20 18005.83 131.20 o -3 4 1 2341.27 2560.05 58.30 o -2 4 1 15861.96 16608.70 109.14 o -1 4 1 18844.18 19345.77 109.82 o 0 4 1 54.58 50.19 32.29 o 2 4 1 24249.83 24424.36 140.42 o 3 4 1 1283.03 1370.52 49.78 o 4 4 1 25487.34 28179.02 162.99 o 5 4 1 6795.43 7393.15 101.45 o 6 4 1 1864.28 1992.46 78.87 o 7 4 1 96.00 189.51 74.59 o 8 4 1 5406.83 5692.81 134.86 o 9 4 1 1.69 95.50 108.98 o 10 4 1 5367.10 4617.80 165.79 o -9 5 1 27.77 278.29 106.45 o -8 5 1 162.39 233.00 95.87 o -7 5 1 6213.34 6436.36 128.87 o -6 5 1 4735.36 5349.93 106.02 o -5 5 1 2433.71 2475.73 81.26 o -4 5 1 10062.44 10589.48 115.75 o -3 5 1 367.55 484.67 46.25 o -2 5 1 957.80 1243.86 51.09 o -1 5 1 17226.11 17430.75 119.87 o 0 5 1 52.65 23.93 37.27 o 2 5 1 7232.17 7943.67 91.09 o 3 5 1 916.05 1132.76 54.76 o 4 5 1 15.52 93.93 50.92 o 5 5 1 8724.23 9582.46 120.31 o 6 5 1 108.41 148.04 72.29 o 7 5 1 8309.26 8858.13 145.48 o 8 5 1 1965.51 1842.85 116.12 o 9 5 1 945.46 906.40 120.85 o -9 6 1 162.96 427.29 106.97 o -8 6 1 166.64 151.88 100.03 o -7 6 1 484.64 624.99 91.99 o -6 6 1 375.66 282.35 80.04 o -5 6 1 236.12 225.05 68.32 o -4 6 1 106.91 100.08 58.21 o -3 6 1 127.18 300.06 54.35 o -2 6 1 312.50 399.39 50.84 o -1 6 1 2524.43 2263.93 74.75 o 0 6 1 230.08 176.33 41.66 o 1 6 1 5.13 40.09 50.94 o 2 6 1 431.93 469.70 55.42 o 3 6 1 218.42 312.14 55.47 o 4 6 1 199.05 300.01 60.22 o 5 6 1 199.85 209.67 69.87 o 6 6 1 299.86 243.49 80.22 o 7 6 1 70.08 111.83 91.63 o 8 6 1 152.55 8.52 105.40 o 9 6 1 466.57 336.59 118.24 o -8 7 1 14.77 8.77 104.52 o -7 7 1 3456.60 3525.11 122.19 o -6 7 1 1653.77 1635.33 96.65 o -5 7 1 2814.89 3096.94 97.47 o -4 7 1 6174.04 6806.26 119.23 o -3 7 1 1457.14 1538.21 73.97 o -2 7 1 184.96 239.72 58.76 o -1 7 1 5770.83 5407.40 96.49 o 0 7 1 1398.21 1300.13 124.41 o 2 7 1 5956.18 6740.59 104.46 o 3 7 1 1312.77 1321.86 77.61 o 4 7 1 72.22 132.19 68.03 o 5 7 1 4145.90 4648.73 113.49 o 6 7 1 60.71 22.21 86.01 o 7 7 1 3538.44 3783.00 128.21 o 8 7 1 1115.83 1111.41 116.84 o -7 8 1 1144.53 1132.66 107.90 o -6 8 1 99.02 102.14 85.10 o -5 8 1 5.57 21.80 79.42 o -4 8 1 5254.15 5724.17 122.94 o -3 8 1 2155.95 2132.82 95.57 o -2 8 1 8286.59 8007.66 132.54 o -1 8 1 2276.14 2008.46 90.20 o 0 8 1 30.13 45.47 48.51 o 2 8 1 3465.89 3307.72 107.94 o 3 8 1 471.14 512.95 80.39 o 4 8 1 10342.40 11114.94 163.29 o 5 8 1 1229.35 1537.72 99.25 o 6 8 1 739.72 672.52 100.14 o 7 8 1 767.56 625.92 109.72 o -7 9 1 3.57 169.56 98.53 o -6 9 1 47.61 90.52 92.57 o -5 9 1 3.18 199.64 87.65 o -4 9 1 6.07 43.09 84.61 o -3 9 1 723.53 926.50 90.03 o -2 9 1 741.06 615.61 86.50 o -1 9 1 30.38 62.57 71.11 o 0 9 1 361.13 248.50 62.77 o 1 9 1 40.30 17.67 68.44 o 2 9 1 21.26 178.53 75.71 o 3 9 1 243.71 309.75 85.96 o 4 9 1 381.63 376.57 92.72 o 5 9 1 36.98 7.83 94.88 o 6 9 1 112.42 21.94 99.04 o -5 10 1 378.33 388.02 101.36 o -4 10 1 1579.71 1579.70 112.76 o -3 10 1 1130.13 1170.62 101.77 o -2 10 1 1036.15 1005.57 98.15 o -1 10 1 2134.91 1615.48 119.15 o 0 10 1 903.36 783.89 73.13 o 1 10 1 270.14 108.15 84.48 o 2 10 1 4530.69 4072.47 139.44 o 3 10 1 272.85 306.37 94.08 o 4 10 1 1422.85 1209.60 115.72 o 5 10 1 1480.38 1294.57 118.09 o -3 11 1 55.55 43.44 95.90 o -2 11 1 12.41 80.10 93.41 o -1 11 1 1391.07 1096.38 117.21 o 0 11 1 348.39 184.12 78.18 o 1 11 1 1505.83 907.85 117.70 o 2 11 1 1715.20 1502.39 121.40 o 3 11 1 3.54 92.01 98.99 o -10 0 2 2444.11 2358.66 167.47 o -9 0 2 2891.17 3067.82 138.61 o -8 0 2 2510.56 2466.03 114.41 o -7 0 2 23023.05 24099.68 197.61 o -6 0 2 29590.12 30352.90 186.21 o -5 0 2 56615.88 57261.54 216.41 o -4 0 2 2090.25 1848.03 44.46 o -3 0 2 11611.73 10782.38 69.29 o -2 0 2 41170.20 38008.94 101.39 o -1 0 2 7206.48 6283.02 37.39 o 0 0 2 3113.22 3370.86 32.31 o 1 0 2 86104.73 85309.12 131.40 o 2 0 2 30632.66 30501.66 97.33 o 3 0 2 16035.99 16336.56 89.05 o 4 0 2 4095.93 3974.18 59.47 o 5 0 2 1123.20 1183.59 54.10 o 6 0 2 426.10 462.77 58.96 o 7 0 2 33914.82 35977.86 240.03 o 8 0 2 4216.46 4717.53 130.06 o 9 0 2 9789.37 10341.92 190.95 o 10 0 2 4768.75 5488.48 188.11 o -10 1 2 638.26 741.46 141.64 o -9 1 2 655.20 790.05 112.94 o -8 1 2 7023.05 7471.03 142.28 o -7 1 2 1023.79 1057.39 78.97 o -6 1 2 6941.61 6954.36 100.64 o -5 1 2 8507.44 8670.26 92.89 o -4 1 2 4220.41 4993.86 63.42 o -3 1 2 38.73 8.69 27.95 o -2 1 2 8115.71 8417.45 55.34 o -1 1 2 22343.45 22638.95 74.01 o 0 1 2 30077.14 29536.87 1239.61 o 1 1 2 3867.89 3288.98 32.97 o 2 1 2 3214.34 3809.68 39.56 o 3 1 2 31628.88 32773.72 119.28 o 4 1 2 81.04 76.92 34.24 o 5 1 2 1787.76 1834.03 56.88 o 6 1 2 2436.28 2323.99 73.03 o 7 1 2 1453.35 1579.69 81.94 o 8 1 2 3193.17 3129.79 111.65 o 9 1 2 7373.58 6996.47 157.61 o 10 1 2 825.56 1001.20 127.39 o -10 2 2 572.71 492.68 128.50 o -9 2 2 1717.90 1624.02 117.15 o -8 2 2 3066.98 3043.08 113.25 o -7 2 2 224.51 162.00 72.34 o -6 2 2 49.57 40.15 54.58 o -5 2 2 8069.61 8605.66 95.01 o -4 2 2 2060.38 2091.57 52.47 o -3 2 2 29633.27 30895.47 125.85 o -2 2 2 22623.95 23763.84 97.59 o -1 2 2 7223.13 7891.13 57.50 o 0 2 2 55224.58 53967.58 264.57 o 1 2 2 3501.40 2848.77 39.04 o 2 2 2 1570.06 1516.06 34.69 o 3 2 2 15682.99 16082.42 92.47 o 4 2 2 322.86 345.45 40.10 o 5 2 2 6897.78 7138.06 88.61 o 6 2 2 23498.17 24465.64 168.62 o 7 2 2 52.58 88.07 70.03 o 8 2 2 2838.16 2623.38 106.59 o 9 2 2 124.33 206.51 98.14 o 10 2 2 635.08 503.27 127.85 o -10 3 2 7900.13 7442.05 181.02 o -9 3 2 7902.91 7666.61 159.99 o -8 3 2 9626.03 9878.06 156.01 o -7 3 2 161.21 317.34 70.22 o -6 3 2 2009.42 2065.47 73.41 o -5 3 2 1284.98 1249.55 56.38 o -4 3 2 16991.82 17786.57 118.88 o -3 3 2 23811.78 25765.83 127.17 o -2 3 2 86013.91 92927.08 216.58 o -1 3 2 5845.44 5998.04 62.12 o 0 3 2 2515.32 1707.56 653.03 o 1 3 2 3238.42 2671.18 43.25 o 2 3 2 81.86 57.08 28.62 o 3 3 2 9901.06 10450.28 86.61 o 4 3 2 48604.14 50373.14 194.89 o 5 3 2 7882.21 8231.83 99.11 o 6 3 2 10704.92 11322.86 127.96 o 7 3 2 2716.51 2732.08 94.32 o 8 3 2 1583.58 1457.18 103.32 o 9 3 2 2439.89 2116.70 122.19 o 10 3 2 2585.16 2452.36 141.52 o -10 4 2 16.07 64.36 122.57 o -9 4 2 1076.74 876.40 111.84 o -8 4 2 2246.37 2158.53 108.73 o -7 4 2 1141.32 1145.03 85.83 o -6 4 2 179.19 69.98 67.39 o -5 4 2 7925.78 8591.53 105.96 o -4 4 2 4087.41 4280.31 74.54 o -3 4 2 15055.79 15685.58 115.31 o -2 4 2 2600.25 2810.38 55.09 o -1 4 2 32.65 86.01 35.84 o 0 4 2 25709.47 21860.14 3008.59 o 2 4 2 2693.70 2484.05 56.02 o 3 4 2 5497.16 5608.19 77.31 o 4 4 2 518.03 599.24 51.69 o 5 4 2 3013.85 3227.47 79.88 o 6 4 2 16170.29 17417.48 158.95 o 7 4 2 34.78 2.58 77.28 o 8 4 2 991.75 1025.54 103.29 o 9 4 2 81.42 109.18 109.81 o 10 4 2 1129.14 1026.36 137.25 o -9 5 2 677.78 852.92 110.83 o -8 5 2 6255.29 5990.45 141.25 o -7 5 2 123.90 208.17 81.42 o -6 5 2 6881.10 6876.61 117.95 o -5 5 2 7042.11 7073.69 108.82 o -4 5 2 95.77 188.85 51.51 o -3 5 2 783.47 862.74 51.29 o -2 5 2 2809.99 2959.01 63.31 o -1 5 2 4444.69 4582.66 77.61 o 0 5 2 21933.04 19847.07 823.82 o 2 5 2 1298.13 1027.09 56.30 o 3 5 2 13853.88 14120.08 127.51 o 4 5 2 53.93 68.21 52.65 o 5 5 2 118.25 18.89 61.76 o 6 5 2 4172.60 4294.98 104.98 o 7 5 2 194.87 139.67 86.39 o 8 5 2 5150.48 5243.89 143.37 o 9 5 2 4090.82 3780.75 149.09 o -9 6 2 901.18 923.70 118.30 o -8 6 2 343.27 289.81 99.02 o -7 6 2 7544.79 7555.33 140.16 o -6 6 2 9177.53 9323.91 137.63 o -5 6 2 17251.19 17615.25 166.83 o -4 6 2 1736.97 1776.96 72.11 o -3 6 2 124.91 108.95 54.40 o -2 6 2 837.84 808.17 55.38 o -1 6 2 4393.79 4046.33 83.75 o 0 6 2 7283.11 7030.06 114.58 o 2 6 2 8621.05 9269.80 109.76 o 3 6 2 4243.85 4217.46 92.56 o 4 6 2 1047.02 1254.69 69.15 o 5 6 2 1144.67 1273.38 78.75 o 6 6 2 1782.61 1682.53 91.96 o 7 6 2 8483.32 9262.40 158.44 o 8 6 2 1707.24 1880.33 121.39 o 9 6 2 5613.59 5616.57 165.07 o -8 7 2 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