#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/69/2216972.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_2216972_Fobs loop_ _publ_author_name 'Metrangolo, Pierangelo' 'Meyer, Franck' 'Pilati, Tullio' 'Resnati, Giuseppe' _publ_section_title ; 2-(2,3,5,6-Tetrafluoro-4-iodoanilino)ethanol ; _journal_coeditor_code CF2167 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o211 _journal_volume 64 _journal_year 2008 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 96.940 _cell_angle_gamma 90.000 _cell_length_a 13.3270 _cell_length_b 17.6630 _cell_length_c 8.3044 _exptl_crystal_F_000 1264.00 _reflns_d_resolution_high 0.6840 _[local]_cod_data_source_file cf2167Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' re166 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 806.58 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 3416.82 3216.62 84.77 o 4 0 0 650573.81 653855.13 12432.02 o 6 0 0 11946.22 12367.13 254.77 o 8 0 0 141172.98 143989.08 2756.79 o 10 0 0 7332.50 7086.52 166.73 o 12 0 0 33285.63 31584.95 641.24 o 14 0 0 3494.11 3107.46 197.57 o 16 0 0 7291.53 6899.80 347.41 o 18 0 0 898.02 913.61 150.50 o 1 1 0 19042.99 20833.17 260.00 o 3 1 0 23742.33 24203.20 360.45 o 5 1 0 40387.62 41163.46 563.22 o 7 1 0 12867.51 12300.22 181.15 o 9 1 0 22563.24 21627.59 360.75 o 11 1 0 803.22 794.44 31.77 o 13 1 0 4780.21 4751.25 208.04 o 15 1 0 14.79 82.21 96.80 o 17 1 0 600.22 718.67 145.20 o 0 2 0 2059.47 1980.33 43.64 o 2 2 0 2480.29 2573.04 44.31 o 4 2 0 256.82 465.93 16.40 o 6 2 0 3608.11 3440.51 65.42 o 8 2 0 100.75 209.34 15.38 o 10 2 0 1574.36 1480.42 39.53 o 12 2 0 87.84 82.50 19.07 o 14 2 0 885.59 901.72 81.34 o 16 2 0 12.46 19.74 60.33 o 18 2 0 326.96 578.55 181.33 o 1 3 0 2278.05 2202.10 51.24 o 3 3 0 6476.51 6079.53 98.77 o 5 3 0 5615.01 5292.47 91.37 o 7 3 0 1281.06 1182.18 43.49 o 9 3 0 5373.92 5195.81 90.60 o 11 3 0 24.84 39.75 12.83 o 13 3 0 1496.41 1548.39 63.48 o 15 3 0 64.77 -12.41 41.00 o 17 3 0 238.77 230.77 72.44 o 0 4 0 4527.94 4833.53 172.38 o 2 4 0 2239.03 2308.59 57.37 o 4 4 0 4203.07 4317.82 76.79 o 6 4 0 145.15 170.70 13.84 o 8 4 0 1788.20 1618.51 43.00 o 10 4 0 596.45 533.33 25.33 o 12 4 0 220.11 223.01 25.78 o 14 4 0 318.67 326.41 45.39 o 16 4 0 53.66 124.68 58.37 o 18 4 0 15.30 -34.33 68.91 o 1 5 0 9404.17 9821.37 198.84 o 3 5 0 217.31 213.31 16.45 o 5 5 0 10497.99 10860.00 175.45 o 7 5 0 331.06 293.03 18.62 o 9 5 0 2906.09 2705.04 86.06 o 11 5 0 269.01 318.34 26.57 o 13 5 0 664.04 718.59 47.20 o 15 5 0 4.48 6.77 87.85 o 17 5 0 168.05 107.80 109.39 o 0 6 0 159925.44 164779.53 3758.52 o 2 6 0 74.33 123.32 15.76 o 4 6 0 106091.62 113225.95 2107.50 o 6 6 0 1614.87 1510.66 40.16 o 8 6 0 31496.50 30985.58 477.03 o 10 6 0 5179.84 4749.72 154.47 o 12 6 0 5138.45 4808.63 121.53 o 14 6 0 2378.72 2316.23 98.71 o 16 6 0 509.87 577.04 82.88 o 18 6 0 408.19 441.56 127.96 o 1 7 0 72171.15 76269.59 1428.22 o 3 7 0 22430.46 21741.97 972.39 o 5 7 0 63181.73 67644.87 1273.49 o 7 7 0 3656.09 3064.87 100.82 o 9 7 0 25473.91 23979.38 819.52 o 11 7 0 273.87 288.40 34.26 o 13 7 0 6810.48 6654.41 169.95 o 15 7 0 47.00 19.47 36.88 o 17 7 0 1287.47 1282.88 118.07 o 0 8 0 12876.81 12899.72 325.58 o 2 8 0 352.52 391.25 28.19 o 4 8 0 15725.45 15623.01 317.94 o 6 8 0 3096.04 3096.68 86.03 o 8 8 0 10634.37 10098.26 401.30 o 10 8 0 4196.13 4139.99 112.06 o 12 8 0 3551.72 3482.22 102.00 o 14 8 0 1918.12 1814.55 116.09 o 16 8 0 766.87 672.50 99.12 o 1 9 0 25171.23 27229.35 462.32 o 3 9 0 12734.66 13199.99 275.12 o 5 9 0 18878.09 19896.93 400.98 o 7 9 0 2529.21 2388.68 76.19 o 9 9 0 10088.03 10322.41 299.46 o 11 9 0 258.30 257.26 61.66 o 13 9 0 4350.78 4643.26 148.28 o 15 9 0 28.25 46.95 40.98 o 17 9 0 1064.10 1323.34 180.34 o 0 10 0 11689.78 10517.95 277.30 o 2 10 0 317.88 350.66 48.59 o 4 10 0 9999.26 9210.98 205.56 o 6 10 0 1171.25 1168.52 84.47 o 8 10 0 5137.63 5119.57 133.83 o 10 10 0 340.74 429.99 59.05 o 12 10 0 860.47 848.82 83.13 o 14 10 0 72.83 166.47 71.27 o 16 10 0 34.39 128.13 65.78 o 1 11 0 512.55 426.85 27.67 o 3 11 0 1194.50 1183.35 99.25 o 5 11 0 15.06 26.95 19.11 o 7 11 0 450.92 438.28 37.32 o 9 11 0 19.92 54.56 56.69 o 11 11 0 47.33 5.48 35.48 o 13 11 0 149.29 283.64 64.72 o 15 11 0 38.00 178.43 65.04 o 0 12 0 16300.20 15842.18 406.21 o 2 12 0 24.83 45.66 15.24 o 4 12 0 12600.89 12200.06 267.33 o 6 12 0 261.73 515.85 138.62 o 8 12 0 4781.90 4456.51 249.29 o 10 12 0 740.07 730.12 76.15 o 12 12 0 1300.38 1158.36 101.62 o 14 12 0 393.07 280.89 108.07 o 16 12 0 291.37 324.21 109.39 o 1 13 0 26689.67 26450.14 459.64 o 3 13 0 10899.71 10662.56 240.66 o 5 13 0 25380.95 25759.32 523.76 o 7 13 0 1660.79 1803.42 76.04 o 9 13 0 13350.13 13525.48 610.62 o 11 13 0 97.22 126.86 71.94 o 13 13 0 4731.63 4697.97 262.55 o 15 13 0 4.00 17.00 58.33 o 0 14 0 3047.14 2968.01 392.49 o 2 14 0 482.24 502.46 34.57 o 4 14 0 3519.03 3380.08 112.80 o 6 14 0 2998.49 3194.22 104.85 o 8 14 0 1979.12 2146.89 182.99 o 10 14 0 3212.02 3108.24 149.50 o 12 14 0 141.32 192.63 59.30 o 14 14 0 1634.52 1844.65 138.36 o 1 15 0 7124.98 7058.22 152.46 o 3 15 0 3067.95 3019.06 85.68 o 5 15 0 4990.52 5093.17 144.74 o 7 15 0 253.89 328.86 84.86 o 9 15 0 2356.52 2538.53 135.84 o 11 15 0 3.69 -5.49 54.70 o 13 15 0 1092.60 1645.71 130.70 o 15 15 0 15.81 250.61 104.09 o 0 16 0 36698.02 36077.70 881.18 o 2 16 0 82.56 132.98 26.04 o 4 16 0 32692.12 31542.13 552.91 o 6 16 0 738.68 779.09 77.48 o 8 16 0 18206.86 18093.92 505.35 o 10 16 0 823.96 881.09 144.20 o 12 16 0 4876.71 5352.90 224.78 o 14 16 0 374.01 519.13 127.30 o 1 17 0 9895.89 9281.69 198.38 o 3 17 0 5760.00 5418.93 205.65 o 5 17 0 6245.75 6220.48 147.53 o 7 17 0 1815.86 1707.41 113.16 o 9 17 0 2379.21 2784.85 176.36 o 11 17 0 560.46 759.08 197.90 o 13 17 0 1049.48 1424.99 128.91 o 0 18 0 93.10 150.92 39.92 o 2 18 0 94.40 122.21 26.85 o 4 18 0 6.06 55.39 25.45 o 6 18 0 134.76 173.82 52.41 o 8 18 0 135.26 305.99 66.17 o 10 18 0 5.67 -1.21 49.73 o 12 18 0 53.78 191.90 70.30 o 1 19 0 426.79 473.34 54.93 o 3 19 0 515.04 615.21 46.70 o 5 19 0 601.48 576.85 73.65 o 7 19 0 77.34 91.61 51.26 o 9 19 0 699.72 702.24 94.35 o 11 19 0 44.08 103.65 74.26 o 0 20 0 6545.51 6456.57 301.66 o 2 20 0 414.37 447.89 43.08 o 4 20 0 4424.05 4404.37 143.14 o 6 20 0 1186.42 1140.60 110.72 o 8 20 0 1759.52 1902.98 133.92 o 10 20 0 540.29 576.60 194.92 o 1 21 0 3555.78 3365.64 126.05 o 3 21 0 3214.92 3385.78 123.48 o 5 21 0 3358.85 3664.26 169.39 o 7 21 0 1004.59 1089.36 107.05 o 9 21 0 2658.02 2821.38 166.42 o 0 22 0 9076.82 8951.12 401.78 o 2 22 0 189.91 180.63 66.95 o 4 22 0 6360.06 6460.08 302.66 o 6 22 0 516.51 516.78 80.86 o 8 22 0 2624.60 2878.57 526.09 o 1 23 0 3013.37 2889.00 145.80 o 3 23 0 2359.58 2852.21 220.11 o 5 23 0 3155.75 3780.99 176.74 o 7 23 0 806.24 902.34 138.57 o 0 24 0 1725.22 1701.91 166.41 o 2 24 0 39.56 49.06 77.57 o 4 24 0 1035.13 1189.42 158.46 o 1 25 0 2.41 -31.16 77.57 o -17 1 1 114.84 36.21 57.42 o -15 1 1 240.09 280.58 58.52 o -13 1 1 143.09 128.73 25.66 o -11 1 1 2115.64 1910.24 61.84 o -9 1 1 11.73 23.35 9.09 o -7 1 1 7178.20 6790.56 106.89 o -5 1 1 1865.41 1854.83 35.65 o -3 1 1 9072.10 9677.51 166.92 o -1 1 1 26994.72 31602.51 429.82 o 1 1 1 4356.19 4592.68 60.21 o 3 1 1 74980.05 80728.36 1334.07 o 5 1 1 3576.55 3239.87 66.12 o 7 1 1 44324.17 47567.19 654.79 o 9 1 1 443.91 397.94 26.44 o 11 1 1 16443.52 15491.30 234.64 o 13 1 1 6.00 35.47 23.30 o 15 1 1 5024.78 4695.17 185.18 o 17 1 1 83.75 84.72 71.27 o -18 2 1 45.45 124.62 68.91 o -16 2 1 1363.03 1305.60 105.80 o -14 2 1 246.88 296.29 43.18 o -12 2 1 4378.62 3847.27 97.42 o -10 2 1 1268.15 1069.36 43.68 o -8 2 1 7664.38 7385.36 117.45 o -6 2 1 10424.01 9798.58 145.54 o -4 2 1 5096.17 5562.93 103.68 o -2 2 1 74704.40 81584.95 1316.40 o 0 2 1 3295.79 3661.77 76.97 o 2 2 1 69041.22 75495.06 1248.39 o 4 2 1 111.35 76.78 10.24 o 6 2 1 26441.52 26448.44 400.99 o 8 2 1 719.12 727.41 25.14 o 10 2 1 12590.47 11652.01 180.59 o 12 2 1 1071.97 1083.94 45.30 o 14 2 1 4226.49 4140.59 156.16 o 16 2 1 403.50 367.58 67.27 o 18 2 1 780.85 771.13 102.88 o -17 3 1 269.12 278.53 86.52 o -15 3 1 2040.47 2179.65 97.02 o -13 3 1 76.46 61.67 29.23 o -11 3 1 13512.14 12774.06 198.10 o -9 3 1 832.56 741.85 36.77 o -7 3 1 41594.85 41922.62 630.10 o -5 3 1 5192.25 4731.59 93.61 o -3 3 1 57157.35 61977.56 1006.80 o -1 3 1 8494.67 9245.76 183.35 o 1 3 1 48853.79 52537.32 703.83 o 3 3 1 34521.97 35891.73 603.19 o 5 3 1 34790.93 34225.52 580.28 o 7 3 1 24000.71 23734.59 364.53 o 9 3 1 8677.64 7994.07 129.00 o 11 3 1 6205.89 5642.92 172.53 o 13 3 1 937.73 943.53 53.56 o 15 3 1 843.49 888.48 88.84 o 17 3 1 22.52 -6.01 85.20 o -18 4 1 208.28 363.02 82.97 o -16 4 1 2074.54 1941.07 161.11 o -14 4 1 1439.21 1532.97 79.14 o -12 4 1 7371.68 6821.22 132.70 o -10 4 1 7520.23 6954.65 119.22 o -8 4 1 16475.49 16005.16 257.02 o -6 4 1 40227.80 39940.05 662.07 o -4 4 1 18624.63 19572.11 330.53 o -2 4 1 145824.84 157623.42 2917.91 o 0 4 1 6498.71 6699.39 120.62 o 2 4 1 124425.30 130278.66 2135.23 o 4 4 1 138.17 127.26 22.29 o 6 4 1 47093.56 47685.83 805.19 o 8 4 1 724.14 671.35 28.00 o 10 4 1 17951.29 16759.84 280.13 o 12 4 1 1479.88 1583.47 56.12 o 14 4 1 4576.11 4546.70 167.86 o 16 4 1 812.74 773.54 106.41 o 18 4 1 575.78 687.88 176.03 o -17 5 1 994.92 997.22 104.93 o -15 5 1 2189.56 2229.41 100.40 o -13 5 1 2324.53 2147.68 88.49 o -11 5 1 11026.67 10407.14 183.88 o -9 5 1 2627.53 2746.09 64.85 o -7 5 1 30637.76 31832.79 536.91 o -5 5 1 3079.48 3417.65 74.29 o -3 5 1 48452.98 53014.39 994.93 o -1 5 1 2262.94 2413.78 64.43 o 1 5 1 65814.52 66483.53 1099.95 o 3 5 1 2679.84 2737.58 62.68 o 5 5 1 33677.92 33230.81 567.50 o 7 5 1 11914.76 11965.57 224.62 o 9 5 1 6233.34 5644.61 147.56 o 11 5 1 6308.05 5981.27 122.82 o 13 5 1 568.83 742.30 44.06 o 15 5 1 1700.67 1682.69 113.63 o 17 5 1 33.18 -51.64 60.90 o -18 6 1 11.26 -79.56 87.52 o -16 6 1 488.83 543.05 63.60 o -14 6 1 380.52 451.27 53.10 o -12 6 1 2215.43 2037.33 84.16 o -10 6 1 2951.19 2810.49 77.27 o -8 6 1 10769.09 10515.75 215.03 o -6 6 1 15860.56 15500.77 314.61 o -4 6 1 23185.82 24598.35 477.00 o -2 6 1 47474.88 50294.02 946.62 o 0 6 1 6496.62 6591.25 122.77 o 2 6 1 40529.41 42343.24 759.53 o 4 6 1 458.27 416.91 24.15 o 6 6 1 17347.44 17301.29 311.61 o 8 6 1 115.23 90.14 18.32 o 10 6 1 6430.99 5996.50 136.12 o 12 6 1 30.22 25.91 24.06 o 14 6 1 1322.61 1486.40 70.20 o 16 6 1 183.45 195.18 113.70 o -17 7 1 483.01 532.71 164.42 o -15 7 1 411.00 450.27 57.37 o -13 7 1 1282.05 1448.86 79.38 o -11 7 1 1114.69 1172.25 51.70 o -9 7 1 6340.85 6423.82 136.81 o -7 7 1 1146.44 1127.12 54.07 o -5 7 1 15945.15 17723.38 355.44 o -3 7 1 1908.75 1922.83 58.19 o -1 7 1 6700.47 7252.32 284.52 o 1 7 1 11981.59 12289.02 217.30 o 3 7 1 753.95 939.75 34.71 o 5 7 1 6983.06 6974.21 137.41 o 7 7 1 470.42 492.67 31.25 o 9 7 1 564.92 548.50 36.93 o 11 7 1 223.33 272.38 32.18 o 13 7 1 116.85 134.06 31.73 o 15 7 1 54.99 28.84 54.85 o 17 7 1 111.39 155.80 105.42 o -18 8 1 16.90 98.79 91.49 o -16 8 1 593.22 586.03 69.72 o -14 8 1 16.57 5.20 35.01 o -12 8 1 2111.60 1835.67 86.15 o -10 8 1 41.02 25.05 18.95 o -8 8 1 1507.61 1420.05 58.67 o -6 8 1 972.97 1005.19 45.61 o -4 8 1 916.92 938.38 41.52 o -2 8 1 2673.24 2659.97 73.87 o 0 8 1 5892.53 6269.83 123.06 o 2 8 1 9643.58 9875.29 210.95 o 4 8 1 2130.73 2245.75 59.29 o 6 8 1 7407.41 7306.55 235.22 o 8 8 1 550.54 507.87 35.25 o 10 8 1 1652.78 1580.11 63.36 o 12 8 1 830.16 826.97 78.05 o 14 8 1 329.04 272.46 42.09 o 16 8 1 100.50 231.39 94.15 o -17 9 1 7.40 -66.96 82.87 o -15 9 1 477.68 500.32 186.30 o -13 9 1 152.19 265.03 55.03 o -11 9 1 3007.21 2917.44 217.46 o -9 9 1 338.86 320.07 40.28 o -7 9 1 14141.12 14057.04 298.64 o -5 9 1 1762.89 1778.39 62.32 o -3 9 1 26893.63 29350.13 572.23 o -1 9 1 13534.55 14766.85 301.23 o 1 9 1 12957.01 12370.18 478.57 o 3 9 1 11913.43 12771.95 292.07 o 5 9 1 4706.41 4159.34 94.95 o 7 9 1 4152.45 4150.74 96.72 o 9 9 1 3379.78 3056.72 126.51 o 11 9 1 1614.23 1622.13 69.31 o 13 9 1 568.58 592.99 51.55 o 15 9 1 670.08 595.78 82.48 o -16 10 1 1131.78 1152.22 110.53 o -14 10 1 1084.15 1321.68 144.86 o -12 10 1 4288.11 4250.71 277.46 o -10 10 1 8819.42 8489.35 353.71 o -8 10 1 6259.97 5968.03 152.16 o -6 10 1 29827.19 29812.10 589.30 o -4 10 1 6040.31 6175.85 148.85 o -2 10 1 46933.66 48156.64 920.14 o 0 10 1 7546.31 7320.47 144.89 o 2 10 1 61727.12 64627.41 1063.43 o 4 10 1 1419.69 1366.12 185.41 o 6 10 1 40448.44 41889.23 811.26 o 8 10 1 724.56 765.61 65.91 o 10 10 1 11261.23 10643.92 409.47 o 12 10 1 1190.68 1215.73 77.09 o 14 10 1 2091.05 2193.68 133.28 o 16 10 1 371.95 261.88 107.41 o -17 11 1 304.44 151.16 100.78 o -15 11 1 2046.68 2336.42 146.94 o -13 11 1 844.82 978.19 218.13 o -11 11 1 8226.78 8322.92 269.42 o -9 11 1 1557.14 1579.10 70.86 o -7 11 1 29029.87 29047.11 581.07 o -5 11 1 104.62 96.82 21.55 o -3 11 1 62022.34 64471.66 1225.44 o -1 11 1 5471.61 5100.35 111.61 o 1 11 1 47893.37 49674.88 826.69 o 3 11 1 10629.88 10511.36 281.96 o 5 11 1 18550.01 18193.90 376.33 o 7 11 1 8655.90 9184.12 275.89 o 9 11 1 6112.30 5862.10 204.74 o 11 11 1 6618.05 6974.25 375.59 o 13 11 1 1133.86 1210.24 102.67 o 15 11 1 2897.32 3106.29 327.19 o -16 12 1 929.81 1246.26 243.32 o -14 12 1 756.96 995.40 127.96 o -12 12 1 3405.07 3841.77 190.94 o -10 12 1 6407.11 6411.99 224.09 o -8 12 1 7376.81 7601.99 188.86 o -6 12 1 16158.06 16217.49 345.87 o -4 12 1 8873.32 8948.60 206.94 o -2 12 1 22103.38 20184.58 892.23 o 0 12 1 7721.11 6891.38 328.94 o 2 12 1 33939.91 32444.46 638.60 o 4 12 1 1064.24 1003.39 69.94 o 6 12 1 29521.50 29895.60 597.38 o 8 12 1 334.72 394.12 57.43 o 10 12 1 9288.86 9470.62 299.03 o 12 12 1 755.47 829.26 134.59 o 14 12 1 1469.33 1602.17 243.32 o -15 13 1 1485.37 1779.91 175.36 o -13 13 1 38.22 44.71 50.50 o -11 13 1 4031.07 4675.95 190.27 o -9 13 1 0.96 19.28 35.14 o -7 13 1 12102.05 12376.00 359.54 o -5 13 1 1261.27 1358.69 65.10 o -3 13 1 27683.25 25834.39 1101.84 o -1 13 1 6256.12 5843.99 164.79 o 1 13 1 21897.09 21650.99 383.58 o 3 13 1 4072.63 3667.94 91.88 o 5 13 1 8872.46 8871.17 209.36 o 7 13 1 876.56 875.43 77.07 o 9 13 1 2902.94 2956.98 231.39 o 11 13 1 598.41 688.32 107.74 o 13 13 1 792.32 1056.52 105.12 o 15 13 1 174.68 240.08 74.54 o -14 14 1 1.02 72.22 63.72 o -12 14 1 67.05 93.05 52.48 o -10 14 1 128.39 206.26 52.95 o -8 14 1 47.08 66.07 28.60 o -6 14 1 6.24 23.97 23.68 o -4 14 1 3.48 43.24 22.41 o -2 14 1 856.47 791.41 42.51 o 0 14 1 344.51 328.81 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