#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2016540.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_2016540_Fobs loop_ _publ_author_name 'Britton, Doyle' 'Noland, Wayland E.' 'Clark, Christopher M.' _publ_section_title ; 5-Iodobenzofurazan 1-oxide: polymorphs, pseudosymmetry and disorder ; _journal_coeditor_code GD3185 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o187 _journal_page_last o190 _journal_volume 64 _journal_year 2008 _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 102.950 _cell_angle_gamma 90.000 _cell_length_a 10.3440 _cell_length_b 19.8040 _cell_length_c 7.4890 _exptl_crystal_F_000 976.00 _reflns_d_resolution_high 0.8110 _[local]_cod_data_source_file gd3185Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' I in P2(1)/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 665.12 _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 10.89 154.25 18.02 o 2 0 0 198924.59 190275.25 3567.88 o 3 0 0 678.06 300.54 265.95 o 4 0 0 2183.72 1912.05 134.98 o 5 0 0 2098.83 2376.01 237.47 o 6 0 0 12.47 -17.30 111.30 o 7 0 0 1997.69 1972.29 182.37 o 8 0 0 2267.73 2386.49 167.40 o 9 0 0 902.48 556.03 200.27 o 10 0 0 5280.68 5539.33 316.43 o 11 0 0 354.55 601.46 251.96 o 12 0 0 2195.01 2189.08 308.65 o 2 1 0 3976.97 3302.06 101.80 o 3 1 0 22850.55 21937.42 556.25 o 4 1 0 3582.61 3443.12 91.86 o 5 1 0 22724.81 23782.78 313.27 o 6 1 0 2499.72 2584.04 86.34 o 7 1 0 8857.74 8952.33 164.40 o 8 1 0 1373.82 1200.69 95.40 o 9 1 0 1896.81 2027.14 162.31 o 10 1 0 22.27 119.38 211.18 o 11 1 0 75.51 7.78 175.71 o 12 1 0 823.42 713.28 223.53 o 0 2 0 9.48 91.57 14.29 o 1 2 0 1055.23 1182.36 29.48 o 2 2 0 8.47 40.97 26.26 o 3 2 0 8667.74 8891.80 128.56 o 4 2 0 21.22 -10.35 53.67 o 5 2 0 206.57 322.59 55.67 o 6 2 0 280.72 232.22 66.51 o 7 2 0 1051.64 1025.37 88.44 o 8 2 0 379.81 187.25 90.82 o 9 2 0 1549.42 1425.86 130.55 o 10 2 0 151.85 290.53 240.38 o 11 2 0 476.56 442.42 170.41 o 12 2 0 23.29 743.16 362.50 o 1 3 0 632.38 478.82 27.80 o 2 3 0 1555.12 1413.78 67.15 o 3 3 0 4765.88 4741.36 109.52 o 4 3 0 6.79 56.78 43.97 o 5 3 0 10019.48 9685.41 166.77 o 6 3 0 63.78 18.22 64.08 o 7 3 0 6799.71 7079.59 157.03 o 8 3 0 616.14 796.12 104.60 o 9 3 0 2462.48 2557.41 139.89 o 10 3 0 283.26 287.90 149.27 o 11 3 0 205.65 153.19 171.82 o 12 3 0 249.68 512.01 195.74 o 0 4 0 87693.09 90721.15 1495.98 o 1 4 0 88.85 97.25 31.17 o 2 4 0 68789.84 70007.34 879.20 o 3 4 0 652.07 247.86 51.92 o 4 4 0 25606.44 26215.67 359.81 o 5 4 0 1172.24 948.32 133.78 o 6 4 0 240.76 250.07 84.62 o 7 4 0 1543.13 1336.36 95.30 o 8 4 0 6420.40 6265.65 175.35 o 9 4 0 812.64 707.32 124.57 o 10 4 0 4680.79 4868.56 216.34 o 11 4 0 112.73 185.58 163.45 o 12 4 0 801.66 880.07 208.79 o 1 5 0 3085.51 2737.16 68.49 o 2 5 0 3008.23 2927.80 68.28 o 3 5 0 16245.97 15001.41 354.65 o 4 5 0 20460.88 19737.06 282.84 o 5 5 0 12295.46 11856.98 217.05 o 6 5 0 10075.79 10087.75 183.27 o 7 5 0 6526.16 6136.16 147.23 o 8 5 0 238.18 192.17 112.20 o 9 5 0 1258.22 1180.79 129.72 o 10 5 0 53.46 127.52 157.92 o 11 5 0 92.38 145.21 181.40 o 12 5 0 121.89 127.80 191.89 o 0 6 0 397.40 387.84 55.05 o 1 6 0 103946.23 104599.59 1220.52 o 2 6 0 9.74 52.64 34.85 o 3 6 0 20831.28 19663.85 276.78 o 4 6 0 637.62 627.65 67.81 o 5 6 0 90.82 106.95 66.79 o 6 6 0 1641.05 1762.80 98.99 o 7 6 0 679.09 816.31 100.60 o 8 6 0 1473.44 1807.74 124.72 o 9 6 0 1671.35 1746.71 133.86 o 10 6 0 890.08 1279.60 151.97 o 11 6 0 2325.75 2581.29 204.34 o 12 6 0 201.10 250.30 207.84 o 1 7 0 19.31 62.36 30.38 o 2 7 0 11557.34 11159.69 221.94 o 3 7 0 241.55 230.40 44.08 o 4 7 0 4467.95 4615.56 106.30 o 5 7 0 188.23 214.25 66.70 o 6 7 0 7602.73 7660.62 158.67 o 7 7 0 22.03 115.72 89.63 o 8 7 0 7904.47 7768.12 199.83 o 9 7 0 223.17 259.56 127.55 o 10 7 0 1410.59 1621.64 158.17 o 11 7 0 713.56 646.45 195.66 o 0 8 0 520.63 528.05 47.82 o 1 8 0 1572.08 1352.70 78.96 o 2 8 0 916.39 882.43 62.94 o 3 8 0 625.26 644.00 49.50 o 4 8 0 1732.30 1531.22 75.37 o 5 8 0 127.57 322.97 71.24 o 6 8 0 1022.71 1065.69 86.79 o 7 8 0 182.61 132.35 86.84 o 8 8 0 0.37 79.49 114.34 o 9 8 0 95.31 71.36 120.31 o 10 8 0 168.08 211.76 141.40 o 11 8 0 2.59 117.72 208.71 o 1 9 0 698.54 858.22 59.39 o 2 9 0 1985.66 2185.58 65.22 o 3 9 0 2406.49 2553.50 73.09 o 4 9 0 9043.93 9564.99 171.15 o 5 9 0 3645.32 3629.75 109.24 o 6 9 0 6705.94 6507.82 150.55 o 7 9 0 1664.18 1671.09 116.53 o 8 9 0 1209.18 1197.85 123.51 o 9 9 0 0.88 -23.23 128.01 o 10 9 0 38.75 260.77 161.11 o 11 9 0 379.03 541.42 243.34 o 0 10 0 253.01 208.93 53.53 o 1 10 0 66088.60 68293.46 872.49 o 2 10 0 53.62 103.84 88.06 o 3 10 0 42694.38 43545.79 537.58 o 4 10 0 675.91 710.92 79.54 o 5 10 0 6999.49 7160.59 194.17 o 6 10 0 2537.32 2625.22 132.64 o 7 10 0 608.70 759.57 142.61 o 8 10 0 1650.50 1743.69 174.46 o 9 10 0 3649.75 3284.56 207.23 o 10 10 0 568.64 525.74 249.19 o 11 10 0 1929.81 1780.94 231.29 o 1 11 0 336.26 488.96 64.32 o 2 11 0 5259.92 5745.29 122.30 o 3 11 0 1580.96 1686.46 72.10 o 4 11 0 16522.52 16377.83 282.16 o 5 11 0 1843.64 1657.36 103.52 o 6 11 0 18751.50 19669.67 339.72 o 7 11 0 521.90 354.94 115.92 o 8 11 0 7947.31 8120.01 224.29 o 9 11 0 40.22 65.99 140.30 o 10 11 0 784.99 1007.73 168.93 o 11 11 0 297.07 210.61 195.27 o 0 12 0 5623.89 5868.88 152.94 o 1 12 0 1648.34 1655.45 82.78 o 2 12 0 9058.60 9241.23 169.05 o 3 12 0 500.80 713.92 76.84 o 4 12 0 1315.53 1509.37 106.52 o 5 12 0 4.99 105.83 99.36 o 6 12 0 2476.83 2255.42 122.19 o 7 12 0 411.26 645.40 122.51 o 8 12 0 1957.09 1822.66 171.57 o 9 12 0 686.36 735.13 191.40 o 10 12 0 464.25 700.67 165.53 o 1 13 0 21.22 0.45 70.74 o 2 13 0 1053.51 1093.37 87.02 o 3 13 0 245.40 339.03 88.97 o 4 13 0 1162.67 1168.16 100.09 o 5 13 0 907.46 1144.53 115.41 o 6 13 0 744.98 1035.00 189.61 o 7 13 0 1147.65 1293.63 136.72 o 8 13 0 570.83 683.51 137.20 o 9 13 0 493.72 742.09 150.57 o 10 13 0 498.14 92.37 157.27 o 0 14 0 834.07 953.19 139.19 o 1 14 0 22477.97 22422.20 365.65 o 2 14 0 238.23 609.86 144.31 o 3 14 0 12572.89 12855.30 243.53 o 4 14 0 265.92 290.33 104.69 o 5 14 0 943.81 1087.99 120.76 o 6 14 0 933.75 836.34 130.51 o 7 14 0 279.39 407.53 123.93 o 8 14 0 642.24 580.93 139.49 o 9 14 0 810.32 896.64 156.76 o 10 14 0 158.72 324.67 166.20 o 1 15 0 387.70 473.89 98.67 o 2 15 0 8868.34 9273.42 211.82 o 3 15 0 1772.36 1627.03 140.64 o 4 15 0 14478.31 14250.93 272.08 o 5 15 0 1801.94 1871.93 121.40 o 6 15 0 10177.56 10084.69 253.25 o 7 15 0 865.02 920.60 150.96 o 8 15 0 2258.49 2216.70 158.82 o 9 15 0 29.72 177.47 155.72 o 0 16 0 20346.20 20291.59 495.32 o 1 16 0 889.61 870.81 111.98 o 2 16 0 18076.07 18112.82 320.17 o 3 16 0 62.25 155.74 109.64 o 4 16 0 6459.64 6373.18 197.26 o 5 16 0 418.52 129.68 143.64 o 6 16 0 37.57 101.52 133.48 o 7 16 0 1319.81 1292.24 153.81 o 8 16 0 1363.74 1592.00 170.83 o 9 16 0 1236.18 1176.60 302.78 o 1 17 0 284.16 558.39 114.95 o 2 17 0 299.72 269.52 120.01 o 3 17 0 3723.90 3850.83 161.19 o 4 17 0 112.25 213.92 125.01 o 5 17 0 8442.97 8599.72 238.29 o 6 17 0 18.41 184.36 193.74 o 7 17 0 5965.62 5411.99 233.96 o 8 17 0 132.75 396.63 222.78 o 0 18 0 1934.90 1930.23 153.18 o 1 18 0 1407.47 1649.94 133.60 o 2 18 0 1613.86 1567.48 133.30 o 3 18 0 1329.25 1495.84 143.50 o 4 18 0 753.46 928.02 145.55 o 5 18 0 364.00 451.12 166.50 o 6 18 0 37.26 -44.08 176.34 o 7 18 0 56.53 183.48 180.41 o 8 18 0 57.14 118.30 225.11 o 1 19 0 340.13 133.27 132.34 o 2 19 0 3776.84 3313.34 166.36 o 3 19 0 1256.51 1233.06 144.76 o 4 19 0 2162.80 2066.82 156.97 o 5 19 0 640.86 629.34 174.55 o 6 19 0 1023.24 1136.53 216.39 o 7 19 0 247.25 101.04 194.31 o 0 20 0 18271.73 18096.18 490.87 o 1 20 0 23.38 1.33 149.48 o 2 20 0 12199.31 12228.03 296.97 o 3 20 0 26.27 201.02 135.87 o 4 20 0 3752.27 3512.35 188.37 o 5 20 0 409.28 519.30 182.70 o 6 20 0 283.20 339.91 193.60 o 7 20 0 626.94 577.58 214.30 o 1 21 0 1088.49 1295.95 171.15 o 2 21 0 372.69 95.64 148.00 o 3 21 0 7236.15 7625.04 244.49 o 4 21 0 408.24 66.66 165.70 o 5 21 0 7425.55 7210.75 282.59 o 6 21 0 118.16 -155.99 199.02 o 0 22 0 2721.70 2066.44 480.50 o 1 22 0 1094.26 1509.03 184.35 o 2 22 0 1257.57 1560.84 177.67 o 3 22 0 96.96 -51.87 163.66 o 4 22 0 90.75 -161.19 195.13 o 5 22 0 35.20 140.78 198.15 o 1 23 0 7.53 -9.18 171.34 o 2 23 0 84.00 266.56 186.56 o 3 23 0 35.76 86.14 217.81 o 4 23 0 612.79 241.93 206.08 o 0 24 0 3258.94 2200.45 330.56 o 1 24 0 459.87 714.29 277.83 o 2 24 0 3197.22 3036.07 284.40 o -12 1 1 500.00 480.27 190.74 o -11 1 1 270.77 -21.56 199.47 o -10 1 1 1237.81 943.94 163.43 o -9 1 1 2279.16 2260.32 166.38 o -8 1 1 251.13 416.35 108.46 o -7 1 1 7777.20 7697.79 145.34 o -6 1 1 437.95 485.62 65.05 o -5 1 1 12694.07 12607.91 208.01 o -4 1 1 1793.70 1730.20 101.16 o -3 1 1 10893.25 9783.80 256.80 o -2 1 1 448.94 493.40 39.37 o -1 1 1 301.12 39.24 17.25 o 0 1 1 48.09 6.04 11.15 o 1 1 1 6530.25 3053.29 194.25 o 2 1 1 37.98 32.56 32.20 o 3 1 1 13715.24 13127.26 354.13 o 4 1 1 271.84 317.90 46.55 o 5 1 1 12990.25 12924.78 187.83 o 6 1 1 2.97 26.31 62.44 o 7 1 1 6196.02 6252.25 142.91 o 8 1 1 1018.80 1204.77 107.93 o 9 1 1 1324.10 1402.11 115.82 o 10 1 1 678.93 661.49 155.81 o 11 1 1 132.55 139.18 162.71 o 12 1 1 68.51 61.11 194.23 o -12 2 1 1703.05 1716.18 336.84 o -11 2 1 491.99 566.70 166.19 o -10 2 1 1517.55 1491.96 221.22 o -9 2 1 1863.44 1541.04 149.43 o -8 2 1 837.28 1000.85 131.10 o -7 2 1 2986.52 3025.17 182.80 o -6 2 1 3200.45 3295.61 92.55 o -5 2 1 2501.53 1904.61 138.55 o -4 2 1 44642.37 45007.01 541.45 o -3 2 1 888.07 414.68 133.21 o -2 2 1 34482.02 34434.75 439.54 o -1 2 1 8.63 63.78 17.90 o 0 2 1 28288.56 29247.63 346.51 o 1 2 1 2.26 20.45 20.77 o 2 2 1 83989.51 85614.00 997.98 o 3 2 1 305.32 139.95 62.53 o 4 2 1 23969.51 24925.04 316.41 o 5 2 1 1177.04 1018.89 79.24 o 6 2 1 23.13 38.37 71.12 o 7 2 1 1582.89 1756.64 97.85 o 8 2 1 1574.25 1675.56 106.08 o 9 2 1 1036.81 726.39 125.59 o 10 2 1 3009.62 2656.56 158.00 o 11 2 1 145.97 313.50 171.88 o 12 2 1 2074.86 2011.01 210.50 o -12 3 1 664.14 635.83 194.72 o -11 3 1 60.03 225.39 171.33 o -10 3 1 66.44 188.48 181.47 o -9 3 1 1346.89 1296.44 156.74 o -8 3 1 685.41 860.97 112.55 o -7 3 1 10914.83 10776.51 178.50 o -6 3 1 3050.24 3155.57 99.33 o -5 3 1 20660.90 20066.74 344.30 o -4 3 1 8961.76 8337.35 141.43 o -3 3 1 13833.51 13494.92 358.86 o -2 3 1 7199.18 6354.41 145.28 o -1 3 1 1016.13 793.60 55.65 o 0 3 1 469.30 384.58 56.86 o 1 3 1 5127.43 5108.74 103.68 o 2 3 1 5423.17 4639.38 189.79 o 3 3 1 17374.61 16285.31 352.32 o 4 3 1 2965.75 2908.75 70.17 o 5 3 1 20070.63 20402.97 293.73 o 6 3 1 2258.56 2122.38 91.56 o 7 3 1 6548.98 6737.14 152.98 o 8 3 1 313.47 424.76 109.30 o 9 3 1 296.91 380.53 134.01 o 10 3 1 207.20 161.67 135.57 o 11 3 1 86.81 370.54 234.11 o -12 4 1 164.88 219.73 189.22 o -11 4 1 1888.07 1462.93 196.15 o -10 4 1 845.92 969.70 177.08 o -9 4 1 3190.84 3266.73 175.91 o -8 4 1 1501.50 1258.75 116.38 o -7 4 1 248.53 151.64 93.70 o -6 4 1 1199.50 1067.91 75.32 o -5 4 1 4345.95 4218.88 88.25 o -4 4 1 251.27 82.31 44.18 o -3 4 1 12478.71 12159.97 164.13 o -2 4 1 49.62 40.43 28.64 o -1 4 1 16594.19 16765.98 208.80 o 0 4 1 264.03 239.06 51.44 o 1 4 1 17964.82 17947.37 223.17 o 2 4 1 91.73 32.31 29.60 o 3 4 1 15775.43 15486.01 215.21 o 4 4 1 84.84 113.20 40.11 o 5 4 1 1346.92 1376.85 60.24 o 6 4 1 863.91 869.62 89.40 o 7 4 1 2206.89 2124.09 122.40 o 8 4 1 1166.79 1536.90 121.62 o 9 4 1 3751.62 3049.97 206.27 o 10 4 1 490.56 617.08 153.91 o 11 4 1 1060.23 1138.82 211.18 o -12 5 1 444.90 282.33 199.02 o -11 5 1 702.16 477.91 254.53 o -10 5 1 996.81 1056.03 167.43 o -9 5 1 1486.78 1590.76 129.30 o -8 5 1 2354.82 2385.30 245.97 o -7 5 1 1418.08 1431.23 104.82 o -6 5 1 10852.27 11210.40 188.51 o -5 5 1 1149.50 1119.14 60.39 o -4 5 1 6982.61 7443.40 127.50 o -3 5 1 1478.43 1568.80 56.47 o -2 5 1 47.33 53.52 33.66 o -1 5 1 1.97 25.69 30.13 o 0 5 1 4.01 16.00 27.12 o 1 5 1 2082.17 2301.59 71.30 o 2 5 1 3965.77 3750.54 147.37 o 3 5 1 2989.31 3006.04 75.82 o 4 5 1 15851.77 16154.14 240.18 o 5 5 1 2067.69 2212.09 97.98 o 6 5 1 5908.72 6167.50 138.84 o 7 5 1 1806.59 1655.67 105.09 o 8 5 1 1743.55 1650.96 113.77 o 9 5 1 1071.38 1093.93 127.04 o 10 5 1 1034.02 954.75 209.71 o 11 5 1 311.73 414.83 266.43 o -12 6 1 519.51 498.33 216.57 o -11 6 1 127.41 -45.02 179.47 o -10 6 1 1205.11 1105.79 164.02 o -9 6 1 346.65 551.82 127.23 o -8 6 1 680.61 1030.85 121.01 o -7 6 1 802.58 619.76 98.85 o -6 6 1 83.71 170.49 74.31 o -5 6 1 1058.77 976.11 72.54 o -4 6 1 3734.47 3667.93 79.62 o -3 6 1 1032.20 874.29 117.35 o -2 6 1 22049.97 21854.44 290.42 o -1 6 1 1055.40 827.59 63.14 o 0 6 1 33172.47 33406.01 403.75 o 1 6 1 351.00 172.44 29.41 o 2 6 1 12533.61 12406.78 170.61 o 3 6 1 422.11 336.39 48.98 o 4 6 1 67.58 68.01 57.03 o 5 6 1 537.82 429.49 69.47 o 6 6 1 284.98 148.85 79.37 o 7 6 1 206.32 297.14 91.85 o 8 6 1 1044.84 1016.53 115.19 o 9 6 1 170.24 130.13 123.04 o 10 6 1 1409.32 1457.78 167.35 o 11 6 1 44.46 345.48 218.70 o -12 7 1 209.22 -58.53 221.34 o -11 7 1 19.30 -28.27 181.96 o -10 7 1 334.97 453.05 182.54 o -9 7 1 259.42 86.87 116.17 o -8 7 1 2741.29 2572.80 136.09 o -7 7 1 2894.99 2933.14 123.21 o -6 7 1 2907.69 2903.50 97.97 o -5 7 1 10196.32 10053.11 259.83 o -4 7 1 6188.41 6299.83 122.80 o -3 7 1 12908.61 12965.94 199.80 o -2 7 1 8256.86 8264.39 132.40 o -1 7 1 1833.44 2033.55 56.45 o 0 7 1 807.32 812.95 41.45 o 1 7 1 4051.26 4437.44 97.41 o 2 7 1 5991.56 6120.52 120.00 o 3 7 1 10301.88 10113.18 148.86 o 4 7 1 3338.09 3456.77 101.38 o 5 7 1 6377.69 6406.62 172.20 o 6 7 1 5118.29 4910.84 139.83 o 7 7 1 1533.98 1620.90 106.32 o 8 7 1 2536.96 2510.18 124.05 o 9 7 1 216.37 489.14 154.26 o 10 7 1 0.75 240.01 149.61 o 11 7 1 113.42 -47.37 214.77 o -11 8 1 2215.25 2164.58 202.53 o -10 8 1 934.17 1188.53 175.76 o -9 8 1 1817.21 1684.36 142.49 o -8 8 1 2205.95 2180.30 174.72 o -7 8 1 39.44 48.08 103.60 o -6 8 1 2278.11 2484.11 159.57 o -5 8 1 5180.13 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