#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:22:02 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180855 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/86/2018668.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_2018668_Fobs loop_ _publ_author_name 'Ilyin, Igor Yu.' 'Pushkarevsky, Nikolay A.' 'Kuratieva, Natalia V.' 'Naumov, Dmitry Yu.' 'Konchenko, Sergey N.' _publ_section_title ; X-(Diiodoarsanyl)benzoic acid (X = 3 and 4) ; _journal_coeditor_code SK3449 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m323 _journal_page_last m325 _journal_volume 68 _journal_year 2012 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 107.148 _cell_angle_beta 91.569 _cell_angle_gamma 96.376 _cell_length_a 4.8992 _cell_length_b 8.4434 _cell_length_c 13.6616 _exptl_crystal_F_000 404.00 _reflns_d_resolution_high 0.8000 _cod_data_source_file sk3449Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ig116i_0m in P-1 New: P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 198.26 _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' 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 8640.60 8463.81 235.83 o 2 0 0 1878.46 1902.03 55.52 o 3 0 0 8548.36 8819.49 316.59 o 4 0 0 1678.46 1646.86 47.06 o 5 0 0 61.12 56.90 4.03 o -6 1 0 112.46 133.48 10.65 o -5 1 0 254.19 278.37 15.59 o -4 1 0 22.04 20.43 5.13 o -3 1 0 878.24 827.50 24.87 o -2 1 0 5061.57 4985.06 113.73 o -1 1 0 1602.96 1701.39 33.99 o 0 1 0 129.75 103.50 2.94 o 1 1 0 9767.45 9780.10 272.80 o 3 1 0 1726.66 1583.15 62.75 o -6 2 0 44.21 55.90 8.75 o -5 2 0 99.38 118.27 11.03 o -4 2 0 51.65 65.71 5.70 o -3 2 0 690.60 664.31 20.68 o -2 2 0 50.67 41.06 2.89 o -1 2 0 995.06 901.58 22.17 o 0 2 0 7801.52 8860.24 174.50 o 1 2 0 156.07 249.30 8.47 o 2 2 0 1460.10 1397.81 39.93 o 3 2 0 832.69 829.42 33.28 o -6 3 0 51.07 80.62 11.03 o -5 3 0 4.39 2.66 6.85 o -4 3 0 1493.50 1461.14 30.79 o -3 3 0 2.42 0.79 2.88 o -2 3 0 4115.97 3915.50 90.60 o -1 3 0 88.30 110.69 4.96 o 0 3 0 1094.26 1428.44 34.18 o 1 3 0 10444.78 10483.73 238.81 o 2 3 0 1349.04 1223.33 29.04 o 3 3 0 99.66 88.54 6.66 o 4 3 0 659.91 643.08 19.49 o -5 4 0 1119.96 1068.61 49.82 o -4 4 0 3337.47 3386.08 97.87 o -3 4 0 1506.68 1440.42 79.18 o -2 4 0 11268.28 11528.76 322.96 o -1 4 0 20194.44 19384.60 541.71 o 0 4 0 961.86 958.41 24.44 o 1 4 0 4933.75 5131.05 139.79 o 2 4 0 5513.08 5051.50 303.75 o 3 4 0 186.23 207.66 9.40 o 4 4 0 45.57 34.93 4.16 o -5 5 0 9.82 3.42 8.75 o -4 5 0 473.69 458.63 27.00 o -3 5 0 492.04 486.57 18.44 o -2 5 0 2285.88 2226.30 69.59 o -1 5 0 50.81 52.56 6.85 o 0 5 0 11.36 31.91 5.51 o 1 5 0 3373.35 3130.34 76.51 o 2 5 0 626.77 613.02 16.75 o 3 5 0 60.43 52.86 7.61 o 4 5 0 217.42 195.47 12.93 o -5 6 0 15.93 0.00 8.37 o -4 6 0 120.38 114.85 14.45 o -3 6 0 245.22 227.99 13.10 o -2 6 0 482.38 465.08 26.62 o -1 6 0 1325.34 1214.35 41.45 o 0 6 0 43.45 47.41 7.04 o 1 6 0 1.50 0.00 3.99 o 2 6 0 109.72 101.14 7.36 o 3 6 0 36.89 17.11 6.85 o 4 6 0 11.31 22.44 7.23 o -4 7 0 325.88 335.04 25.48 o -3 7 0 511.93 554.23 22.81 o -2 7 0 18.57 13.78 12.17 o -1 7 0 1446.49 1500.20 47.99 o 0 7 0 2480.86 2770.41 82.55 o 1 7 0 211.98 213.36 12.23 o 2 7 0 290.33 244.53 17.87 o 3 7 0 324.79 380.29 23.20 o -4 8 0 954.68 905.85 49.06 o -3 8 0 2675.58 2684.06 82.55 o -2 8 0 1933.02 1933.54 61.30 o -1 8 0 196.43 206.00 13.53 o 0 8 0 979.17 1085.33 37.24 o 1 8 0 505.69 560.93 32.32 o 2 8 0 2.13 3.04 7.99 o 3 8 0 0.01 1.90 8.37 o -3 9 0 177.91 195.67 15.05 o -2 9 0 4.44 3.99 7.09 o -1 9 0 260.15 237.76 15.84 o 0 9 0 429.07 443.39 21.11 o 1 9 0 77.07 64.27 12.93 o 2 9 0 99.87 64.65 12.55 o -1 10 0 8.09 10.27 8.56 o 0 10 0 1.35 3.04 11.03 o 0 -10 1 13.05 32.70 12.55 o 1 -10 1 283.12 264.37 17.15 o 2 -10 1 51.49 30.80 9.27 o -2 -9 1 11.22 17.49 9.51 o -1 -9 1 0.38 0.00 9.13 o 0 -9 1 1.19 0.84 6.31 o 1 -9 1 162.20 204.48 17.68 o 2 -9 1 528.30 537.73 31.37 o 3 -9 1 126.29 84.86 10.72 o -3 -8 1 147.59 118.65 14.07 o -2 -8 1 329.45 316.02 22.44 o -1 -8 1 1621.77 1667.95 74.92 o 0 -8 1 1948.39 2115.55 115.99 o 1 -8 1 1030.48 1040.36 36.43 o 2 -8 1 1799.79 1759.82 56.32 o 3 -8 1 1346.24 1322.89 64.84 o 4 -8 1 72.33 73.40 14.45 o -3 -7 1 82.59 74.54 11.41 o -2 -7 1 0.30 0.00 7.23 o -1 -7 1 198.72 198.93 12.55 o 0 -7 1 1.43 6.25 5.78 o 1 -7 1 518.71 492.68 22.44 o 2 -7 1 1107.11 1009.47 34.93 o 3 -7 1 535.37 502.25 24.91 o 4 -7 1 610.84 706.20 39.55 o -4 -6 1 45.16 64.65 9.13 o -3 -6 1 112.21 88.23 10.27 o -2 -6 1 8.99 0.00 3.84 o -1 -6 1 1048.50 1095.67 35.09 o 0 -6 1 1884.19 2188.81 65.48 o 1 -6 1 23.65 10.04 4.55 o 2 -6 1 341.68 310.64 14.22 o 3 -6 1 1317.96 1296.91 41.93 o 4 -6 1 21.81 24.72 9.89 o 5 -6 1 2.50 0.00 8.37 o -4 -5 1 75.34 61.99 7.99 o -3 -5 1 194.48 204.21 10.06 o -2 -5 1 103.62 87.56 8.81 o -1 -5 1 130.17 136.21 8.53 o 0 -5 1 6411.18 7127.75 201.41 o 1 -5 1 5618.65 5933.26 198.32 o 2 -5 1 168.68 182.41 10.29 o 3 -5 1 563.45 579.57 21.08 o 4 -5 1 1817.67 1758.46 77.20 o 5 -5 1 60.11 40.69 10.27 o -5 -4 1 275.06 297.39 15.21 o -4 -4 1 221.75 198.13 22.82 o -3 -4 1 924.52 968.56 29.98 o -2 -4 1 6187.04 6016.00 168.87 o -1 -4 1 4138.80 4205.12 97.34 o 0 -4 1 1576.18 1854.67 54.59 o 1 -4 1 12593.62 12129.16 339.36 o 2 -4 1 2846.08 3087.58 89.14 o 3 -4 1 50.45 52.14 4.49 o 4 -4 1 261.78 291.30 19.39 o 5 -4 1 74.24 55.14 10.27 o -4 -3 1 121.03 104.16 7.04 o -3 -3 1 1522.14 1514.84 73.40 o -2 -3 1 2046.35 1995.74 65.70 o -1 -3 1 25.22 23.08 2.56 o 0 -3 1 13284.60 14136.49 322.17 o 1 -3 1 14838.29 14038.32 392.19 o 2 -3 1 998.92 966.59 24.07 o 3 -3 1 3148.95 3052.16 71.28 o 5 -3 1 247.24 237.68 16.73 o 6 -3 1 43.30 55.14 9.51 o -4 -2 1 0.21 1.39 2.00 o -3 -2 1 59.14 64.65 4.01 o -2 -2 1 4906.51 4587.68 128.54 o -1 -2 1 1641.02 1744.00 49.75 o 0 -2 1 944.63 1090.73 22.63 o 1 -2 1 11132.00 10516.30 239.83 o 2 -2 1 5078.43 5240.71 119.88 o 3 -2 1 1307.11 1285.23 30.66 o 4 -2 1 36.15 53.61 4.65 o 5 -2 1 14.68 17.49 6.08 o 6 -2 1 79.29 99.64 10.27 o -5 -1 1 17.13 14.22 2.54 o -4 -1 1 465.57 468.24 17.68 o -3 -1 1 19.75 13.48 2.10 o -2 -1 1 518.34 499.88 14.79 o -1 -1 1 26818.55 24826.56 488.96 o 0 -1 1 696.24 912.51 25.91 o 1 -1 1 6.96 6.58 1.23 o 2 -1 1 16854.25 16184.35 369.30 o 3 -1 1 5176.41 5133.76 205.36 o 4 -1 1 46.29 56.53 6.46 o 5 -1 1 338.78 348.41 13.88 o 6 -1 1 164.71 165.81 11.03 o -6 0 1 300.76 329.33 16.73 o -5 0 1 161.17 177.54 13.88 o -4 0 1 1587.88 1635.16 59.33 o -3 0 1 9916.94 10020.85 278.99 o -2 0 1 808.38 853.76 20.05 o -1 0 1 867.15 846.33 19.98 o 1 0 1 121.49 131.58 4.57 o 2 0 1 2301.12 2219.76 61.98 o 3 0 1 825.61 857.13 35.75 o 4 0 1 97.39 104.88 4.70 o -6 1 1 4.51 0.76 5.70 o -5 1 1 14.43 17.11 5.70 o -4 1 1 2505.14 2353.64 70.35 o -3 1 1 1351.71 1311.42 31.09 o -2 1 1 11.47 6.30 1.60 o -1 1 1 27652.60 26495.91 604.45 o 0 1 1 11622.32 12650.02 250.47 o 1 1 1 10034.05 9860.57 194.28 o -6 2 1 75.55 78.34 10.27 o -5 2 1 65.17 79.10 9.51 o -4 2 1 101.01 77.41 6.66 o -3 2 1 4105.09 4250.66 90.36 o -2 2 1 805.70 873.74 26.03 o -1 2 1 573.20 506.76 13.17 o 0 2 1 13429.96 15164.51 307.27 o 1 2 1 203.40 148.90 5.78 o 2 2 1 1302.29 1316.88 37.65 o 3 2 1 239.37 227.46 15.02 o -6 3 1 8.58 3.42 7.61 o -5 3 1 404.10 451.78 24.72 o -4 3 1 22.08 22.72 3.30 o -3 3 1 2154.46 2025.57 60.65 o -2 3 1 14788.25 14479.85 483.51 o -1 3 1 38.59 18.42 4.75 o 0 3 1 1352.41 1879.22 44.68 o 1 3 1 11303.15 11321.80 257.69 o 2 3 1 363.45 343.37 11.83 o 3 3 1 33.50 35.55 5.70 o 4 3 1 390.89 370.52 12.36 o -5 4 1 1001.84 950.72 45.63 o -4 4 1 1303.43 1351.06 42.05 o -3 4 1 51.84 49.06 5.57 o -2 4 1 1344.80 1432.31 43.56 o -1 4 1 2692.82 2587.12 75.16 o 0 4 1 2266.21 2637.07 76.23 o 1 4 1 1519.85 1404.81 34.18 o 2 4 1 37.37 34.31 3.30 o 3 4 1 1032.47 973.53 29.84 o 4 4 1 380.45 433.05 14.91 o -5 5 1 1114.05 1176.24 55.90 o -4 5 1 260.34 253.27 19.39 o -3 5 1 1848.77 1770.47 54.04 o -2 5 1 11180.69 10847.34 305.07 o -1 5 1 2902.14 2667.53 78.25 o 0 5 1 1145.76 1444.32 43.97 o 1 5 1 4367.71 4112.37 102.11 o 2 5 1 1125.45 1089.53 27.43 o 3 5 1 37.06 34.23 6.85 o 4 5 1 103.70 85.18 8.75 o -5 6 1 16.01 8.75 9.89 o -4 6 1 226.56 245.67 20.54 o -3 6 1 91.81 90.13 8.39 o -2 6 1 1103.32 1133.83 37.10 o -1 6 1 898.27 820.06 27.83 o 0 6 1 201.24 237.98 12.06 o 1 6 1 118.12 107.07 7.93 o 2 6 1 155.70 160.48 14.07 o 3 6 1 37.73 26.62 7.23 o 4 6 1 84.32 111.04 11.03 o -4 7 1 724.98 716.47 40.31 o -3 7 1 1370.60 1330.89 43.95 o -2 7 1 60.93 65.05 11.03 o -1 7 1 2499.03 2594.85 78.39 o 0 7 1 1413.38 1642.57 51.49 o 1 7 1 18.27 25.15 5.65 o 2 7 1 62.49 44.87 9.13 o 3 7 1 155.62 139.19 14.07 o -4 8 1 131.61 174.93 20.92 o -3 8 1 8.71 3.10 9.51 o -2 8 1 25.93 23.54 7.47 o -1 8 1 786.81 724.17 27.82 o 0 8 1 301.94 336.94 16.80 o 1 8 1 232.43 214.86 19.01 o 2 8 1 272.51 260.12 19.78 o -3 9 1 1331.19 1305.54 49.44 o -2 9 1 463.16 472.72 26.24 o -1 9 1 538.01 542.49 24.20 o 0 9 1 633.44 783.02 42.97 o 1 9 1 58.37 63.89 12.93 o 0 -10 2 102.57 111.04 16.73 o 1 -10 2 151.97 107.19 12.36 o 2 -10 2 54.10 50.69 10.35 o -2 -9 2 18.60 22.82 10.27 o -1 -9 2 184.41 152.12 17.49 o 0 -9 2 16.01 18.52 7.25 o 1 -9 2 295.63 306.24 17.72 o 2 -9 2 281.24 264.62 16.40 o 3 -9 2 15.21 8.55 10.27 o -3 -8 2 72.11 54.00 11.03 o -2 -8 2 4.94 4.94 7.99 o -1 -8 2 71.49 79.12 8.74 o 0 -8 2 121.45 103.84 10.08 o 1 -8 2 391.32 389.24 18.73 o 2 -8 2 151.41 156.61 12.22 o 3 -8 2 100.74 110.89 21.68 o 4 -8 2 534.33 566.25 34.99 o -4 -7 2 52.07 42.59 9.13 o -3 -7 2 237.14 210.30 17.11 o -2 -7 2 1028.22 1127.18 52.48 o -1 -7 2 3172.07 3051.61 90.08 o 0 -7 2 1668.88 1875.42 57.81 o 1 -7 2 3339.68 3247.11 96.00 o 2 -7 2 8066.79 8051.91 229.64 o 3 -7 2 1027.94 988.64 34.39 o 4 -7 2 438.91 482.97 31.18 o 5 -7 2 400.23 456.73 30.42 o -4 -6 2 62.14 94.69 10.65 o -3 -6 2 3.76 20.92 7.23 o -2 -6 2 19.17 12.52 4.82 o -1 -6 2 515.27 526.24 24.91 o 0 -6 2 698.81 774.01 26.49 o 1 -6 2 613.09 546.92 20.84 o 2 -6 2 33.35 37.56 5.94 o 3 -6 2 884.58 937.30 31.73 o 4 -6 2 415.28 404.63 26.62 o 5 -6 2 233.95 248.33 20.54 o -5 -5 2 0.62 0.00 5.32 o -4 -5 2 0.28 3.80 5.32 o -3 -5 2 479.94 549.92 43.54 o -2 -5 2 359.86 299.49 10.08 o -1 -5 2 1.71 0.00 2.48 o 0 -5 2 1048.80 992.83 31.60 o 1 -5 2 996.39 1078.44 34.15 o 2 -5 2 302.07 291.76 13.10 o 3 -5 2 616.82 627.21 33.09 o 4 -5 2 350.05 340.36 22.44 o 5 -5 2 13.31 7.99 9.13 o -5 -4 2 169.88 192.81 12.17 o -4 -4 2 10.13 4.09 3.35 o -3 -4 2 0.21 2.19 3.46 o -2 -4 2 1010.00 1006.90 30.64 o -1 -4 2 1135.84 1023.67 36.95 o 0 -4 2 5819.59 6696.92 188.77 o 1 -4 2 844.01 1030.22 32.13 o 2 -4 2 3018.37 2813.01 66.38 o 3 -4 2 7870.54 7566.85 211.04 o 4 -4 2 366.31 338.84 20.92 o 5 -4 2 264.83 308.80 20.54 o -5 -3 2 261.82 239.58 13.31 o -4 -3 2 524.75 508.73 16.67 o -3 -3 2 3746.73 3802.01 159.72 o -2 -3 2 7712.66 7726.43 176.38 o -1 -3 2 861.01 870.76 25.84 o 0 -3 2 19930.07 20992.29 480.08 o 1 -3 2 22456.21 22016.15 501.97 o 2 -3 2 232.40 244.65 8.08 o 3 -3 2 2044.64 2110.51 50.13 o 4 -3 2 1813.79 1737.18 54.76 o 5 -3 2 2.66 11.41 6.85 o -5 -2 2 40.29 47.05 3.89 o -4 -2 2 12.24 14.70 2.81 o -3 -2 2 79.18 61.51 10.27 o -2 -2 2 1328.89 1228.28 29.05 o -1 -2 2 1.98 8.13 1.76 o 0 -2 2 7308.66 8093.02 159.72 o 1 -2 2 514.90 477.10 12.37 o 2 -2 2 1.38 5.31 1.69 o 3 -2 2 5074.20 5050.37 115.78 o 4 -2 2 78.26 83.47 5.63 o 5 -2 2 6.50 0.00 5.32 o 6 -2 2 110.61 139.19 11.79 o -5 -1 2 139.18 168.44 8.94 o -4 -1 2 1302.65 1352.50 39.39 o -3 -1 2 27.33 36.44 3.08 o -2 -1 2 65.92 75.48 3.29 o -1 -1 2 11576.54 10843.12 279.50 o 0 -1 2 3900.26 4738.47 108.54 o 1 -1 2 6274.20 6272.60 143.15 o 2 -1 2 1774.04 1775.08 41.13 o 3 -1 2 21.84 19.02 2.54 o 4 -1 2 158.29 182.95 7.66 o 5 -1 2 70.50 74.87 4.97 o 6 -1 2 29.47 34.23 4.94 o -6 0 2 92.79 92.41 9.13 o -5 0 2 263.65 270.77 15.21 o -4 0 2 0.72 0.00 2.92 o -3 0 2 187.61 190.12 7.66 o -2 0 2 10241.94 9389.26 200.90 o -1 0 2 13539.84 13234.49 262.11 o 0 0 2 676.44 728.56 15.26 o 1 0 2 9960.48 9387.11 185.15 o 2 0 2 14853.11 14100.51 422.69 o 3 0 2 836.45 832.90 26.24 o 4 0 2 1578.58 1643.61 65.79 o -6 1 2 137.83 149.07 12.55 o -5 1 2 645.96 661.32 31.18 o -4 1 2 4730.68 4620.57 130.69 o -3 1 2 2185.89 2210.21 63.32 o -2 1 2 5015.04 5190.70 102.92 o -1 1 2 39308.36 36140.00 1029.57 o 0 1 2 8499.08 9561.85 216.93 o 1 1 2 4734.89 4808.18 94.69 o 2 1 2 5227.66 5520.29 153.55 o -6 2 2 0.31 7.61 7.23 o -5 2 2 249.66 243.77 16.73 o -4 2 2 192.71 215.10 15.40 o -3 2 2 1172.57 1192.28 25.24 o -2 2 2 2549.27 2563.02 80.34 o -1 2 2 2179.34 2094.20 49.03 o 0 2 2 3098.04 3634.54 83.65 o 1 2 2 948.70 1012.37 29.71 o 2 2 2 6701.39 6708.12 187.16 o 3 2 2 23.88 23.63 2.42 o -5 3 2 248.36 318.68 20.54 o -4 3 2 55.21 41.70 8.56 o -3 3 2 118.99 110.48 13.58 o -2 3 2 3125.09 3064.92 88.20 o -1 3 2 538.33 550.11 18.42 o 0 3 2 618.29 595.84 15.81 o 1 3 2 2922.00 2946.71 68.50 o 2 3 2 200.65 201.90 8.20 o 3 3 2 208.84 230.38 9.01 o 4 3 2 208.42 201.01 8.75 o -5 4 2 0.17 7.23 8.37 o -4 4 2 380.50 323.04 14.10 o -3 4 2 7449.80 7678.41 217.14 o -2 4 2 3744.29 3568.02 102.85 o -1 4 2 2196.49 2429.74 70.99 o 0 4 2 15607.23 18241.94 508.50 o 1 4 2 5631.12 5205.71 122.16 o 2 4 2 417.22 403.00 22.06 o 3 4 2 1145.20 1099.06 48.11 o 4 4 2 443.85 494.80 17.49 o -5 5 2 962.26 1020.32 49.82 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