#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/19/2201922.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_2201922_Fobs loop_ _publ_author_name 'Batsanov, Andrei S.' 'Lyubchik, Svetlana B.' _publ_section_title ; 4-Iodotetrathiafulvalene--1,4-dinitrobenzene (1/1) ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o326 _journal_page_last o327 _journal_volume 59 _journal_year 2003 _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 105.930 _cell_angle_gamma 90.000 _cell_length_a 18.9260 _cell_length_b 7.0960 _cell_length_c 12.4500 _exptl_crystal_F_000 968.00 _reflns_d_resolution_high 0.7286 _[local]_cod_data_source_file cv6163Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 99srv127 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 400.62 _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 0 348.21 386.64 58.19 o 3 0 0 5077.28 4079.77 95.71 o 4 0 0 2044.53 1668.00 108.36 o 5 0 0 6343.86 6007.92 145.47 o 6 0 0 9454.79 8036.84 158.96 o 7 0 0 36069.18 33637.00 285.03 o 8 0 0 6475.18 5814.81 167.39 o 9 0 0 9162.59 8436.55 181.73 o 10 0 0 12761.05 13066.14 236.12 o 11 0 0 17447.46 17234.45 263.52 o 12 0 0 14886.86 13511.81 244.13 o 13 0 0 5327.57 5675.25 207.45 o 14 0 0 0.69 98.66 142.94 o 15 0 0 25.79 202.59 99.96 o 16 0 0 43.34 252.97 98.97 o 17 0 0 12818.29 14545.38 564.57 o 18 0 0 2649.71 2718.95 173.29 o 19 0 0 6382.93 6626.85 177.58 o 20 0 0 4562.89 4646.09 173.14 o 21 0 0 1456.24 1946.22 150.74 o 22 0 0 4200.60 4955.74 194.38 o 23 0 0 14.25 -101.45 150.21 o 24 0 0 36.74 404.63 266.26 o 1 1 0 5308.38 4584.40 116.99 o 2 1 0 1122.22 1007.03 68.88 o 3 1 0 9497.97 8274.55 128.78 o 4 1 0 114.86 143.58 52.81 o 5 1 0 13376.71 11162.41 380.45 o 6 1 0 18863.37 16117.12 568.91 o 7 1 0 3637.78 2785.21 229.54 o 8 1 0 52.27 -8.09 24.24 o 9 1 0 689.54 776.88 68.62 o 10 1 0 803.82 691.25 40.27 o 11 1 0 79.33 97.22 39.00 o 12 1 0 4473.59 3986.80 170.99 o 13 1 0 6152.51 5744.41 187.73 o 14 1 0 10131.18 9553.92 278.17 o 15 1 0 5564.03 5583.82 122.09 o 16 1 0 54.45 131.03 83.88 o 17 1 0 8.00 -17.42 109.79 o 18 1 0 94.12 279.14 91.17 o 19 1 0 174.82 161.76 171.60 o 20 1 0 284.50 232.35 97.62 o 21 1 0 1.57 119.26 126.89 o 22 1 0 1259.13 1280.34 114.55 o 23 1 0 2235.55 2247.68 122.53 o 24 1 0 159.09 276.22 116.54 o 0 2 0 8078.72 8265.37 166.55 o 1 2 0 8238.69 8002.27 114.59 o 2 2 0 584.54 638.16 116.61 o 3 2 0 41.28 69.32 44.00 o 4 2 0 2682.66 2256.39 116.22 o 5 2 0 706.27 671.76 43.80 o 6 2 0 4409.39 4151.06 118.01 o 7 2 0 478.74 462.81 41.07 o 8 2 0 707.08 639.96 77.89 o 9 2 0 354.20 450.08 43.03 o 10 2 0 2.11 -32.57 32.57 o 11 2 0 3959.96 3239.89 95.09 o 12 2 0 130.19 -26.66 47.20 o 13 2 0 316.14 257.58 81.61 o 14 2 0 322.65 289.01 92.28 o 15 2 0 4.17 27.48 81.63 o 16 2 0 0.07 65.47 104.87 o 17 2 0 117.61 112.99 89.35 o 18 2 0 1576.27 1682.31 103.62 o 19 2 0 1.73 26.87 104.42 o 20 2 0 38.19 13.90 101.17 o 21 2 0 112.25 58.22 109.41 o 22 2 0 24.64 -223.11 226.63 o 23 2 0 158.71 439.83 258.67 o 24 2 0 63.36 280.26 192.73 o 1 3 0 3875.01 3503.19 100.15 o 2 3 0 1483.39 1409.92 66.32 o 3 3 0 5836.54 5435.56 225.84 o 4 3 0 5388.11 4855.34 205.40 o 5 3 0 15929.78 14232.42 419.61 o 6 3 0 24197.23 23396.53 365.59 o 7 3 0 2930.29 2574.50 184.17 o 8 3 0 2630.55 2415.02 108.94 o 9 3 0 266.91 207.07 47.80 o 10 3 0 690.74 625.62 49.81 o 11 3 0 3305.45 3069.24 128.26 o 12 3 0 11460.57 11452.15 141.76 o 13 3 0 5077.36 4858.28 208.62 o 14 3 0 10969.51 10495.22 320.45 o 15 3 0 1959.10 2042.64 261.92 o 16 3 0 1363.60 1374.16 104.46 o 17 3 0 2821.52 2492.56 109.56 o 18 3 0 5.08 175.40 116.37 o 19 3 0 53.30 47.66 120.15 o 20 3 0 210.05 327.34 124.48 o 21 3 0 135.08 32.82 168.44 o 22 3 0 355.40 199.19 196.69 o 23 3 0 3449.90 3920.46 198.74 o 1 4 0 17127.40 17230.97 334.09 o 2 4 0 2300.30 2062.87 73.62 o 3 4 0 1804.43 1804.45 85.90 o 4 4 0 106.79 157.63 49.87 o 5 4 0 635.04 619.39 86.30 o 6 4 0 6391.58 6370.33 216.96 o 7 4 0 4147.48 3908.15 242.34 o 8 4 0 5878.22 5712.82 195.52 o 9 4 0 7727.70 7616.88 227.13 o 10 4 0 3319.52 3116.78 98.12 o 11 4 0 13266.04 12710.43 419.89 o 12 4 0 3926.31 3578.98 83.50 o 13 4 0 1881.71 1796.15 106.61 o 14 4 0 289.58 486.69 101.78 o 15 4 0 39.98 -5.28 114.19 o 16 4 0 3.54 -101.29 132.85 o 17 4 0 4211.52 4273.14 305.90 o 18 4 0 2750.30 2451.05 162.63 o 19 4 0 2448.49 2504.64 276.59 o 20 4 0 2338.93 1959.52 170.55 o 21 4 0 1191.55 1431.12 160.36 o 22 4 0 1547.03 1312.08 187.12 o 1 5 0 1670.73 1655.67 111.38 o 2 5 0 160.24 188.10 134.47 o 3 5 0 376.93 335.06 70.06 o 4 5 0 69.98 26.25 67.74 o 5 5 0 173.09 125.11 148.45 o 6 5 0 2162.59 1993.46 76.62 o 7 5 0 194.11 148.74 63.32 o 8 5 0 114.90 121.42 69.38 o 9 5 0 52.45 46.02 60.06 o 10 5 0 1.73 13.47 66.98 o 11 5 0 105.31 134.22 66.70 o 12 5 0 23.66 -69.22 87.69 o 13 5 0 421.94 260.34 98.28 o 14 5 0 3167.93 3104.34 118.16 o 15 5 0 1070.96 1119.93 131.77 o 16 5 0 86.24 135.71 129.69 o 17 5 0 191.07 -32.03 296.62 o 18 5 0 14.56 88.71 166.13 o 19 5 0 155.09 117.39 206.39 o 20 5 0 7.46 193.83 156.32 o 21 5 0 21.93 -108.36 261.42 o 0 6 0 101.88 -98.48 124.17 o 1 6 0 3354.44 3459.89 82.14 o 2 6 0 1670.28 1559.45 85.98 o 3 6 0 602.90 535.37 122.02 o 4 6 0 1434.92 1509.71 92.65 o 5 6 0 419.33 441.96 82.87 o 6 6 0 3299.68 3315.44 122.91 o 7 6 0 316.56 458.98 84.14 o 8 6 0 782.63 746.43 88.01 o 9 6 0 389.74 259.30 76.33 o 10 6 0 1153.20 1173.81 78.57 o 11 6 0 4963.94 4756.04 156.22 o 12 6 0 4.25 -101.33 101.33 o 13 6 0 413.13 518.40 83.19 o 14 6 0 154.51 224.98 109.94 o 15 6 0 76.13 -134.88 134.88 o 16 6 0 10.64 0.53 221.99 o 17 6 0 985.81 867.59 164.61 o 18 6 0 2691.60 2278.82 187.42 o 19 6 0 75.74 208.97 177.63 o 1 7 0 429.90 342.07 160.64 o 2 7 0 854.53 734.79 116.84 o 3 7 0 2052.06 1779.34 126.25 o 4 7 0 2854.58 2792.12 110.20 o 5 7 0 7756.70 7684.98 158.96 o 6 7 0 4337.75 4326.63 156.08 o 7 7 0 693.73 740.54 109.35 o 8 7 0 1897.71 1932.02 107.88 o 9 7 0 202.70 212.14 123.12 o 10 7 0 537.73 525.03 149.55 o 11 7 0 2152.79 2166.59 116.33 o 12 7 0 5615.70 5248.46 143.31 o 13 7 0 1545.30 1790.30 151.66 o 14 7 0 2218.63 2501.40 187.97 o 15 7 0 461.93 386.37 169.65 o 16 7 0 1179.17 903.06 231.27 o 17 7 0 2447.00 2795.88 310.33 o 0 8 0 2277.51 2622.17 244.97 o 1 8 0 2494.32 2630.13 174.19 o 2 8 0 1185.73 961.34 228.32 o 3 8 0 395.21 426.96 146.69 o 4 8 0 152.79 245.51 145.38 o 5 8 0 173.15 275.66 196.06 o 6 8 0 833.36 763.81 157.97 o 7 8 0 8.93 275.39 149.44 o 8 8 0 1089.93 1194.35 269.78 o 9 8 0 1477.31 1280.64 108.67 o 10 8 0 689.80 777.75 358.81 o 11 8 0 2493.14 2818.92 148.67 o 12 8 0 62.75 113.04 131.46 o 13 8 0 241.57 90.52 267.11 o 14 8 0 325.12 227.26 254.25 o 1 9 0 1.90 -43.31 149.80 o 2 9 0 0.10 -108.86 208.08 o 3 9 0 49.35 -45.53 204.92 o 4 9 0 0.79 29.42 322.55 o 5 9 0 32.18 -73.91 119.40 o 6 9 0 131.49 184.42 130.96 o 7 9 0 44.34 89.36 133.93 o 8 9 0 0.03 -26.08 133.95 o 9 9 0 1.41 -132.99 146.34 o -25 1 1 906.01 1390.16 177.59 o -24 1 1 1104.29 1501.54 182.94 o -23 1 1 2677.26 2677.60 117.35 o -22 1 1 997.02 1467.14 130.97 o -21 1 1 309.04 323.36 91.53 o -20 1 1 675.35 667.61 102.75 o -19 1 1 311.68 469.57 91.02 o -18 1 1 1.67 -57.36 178.19 o -17 1 1 2780.25 2697.44 110.82 o -16 1 1 75.08 225.19 85.87 o -15 1 1 51.72 88.24 79.97 o -14 1 1 9195.89 8558.01 307.59 o -13 1 1 8099.63 7007.60 553.15 o -12 1 1 22945.83 19487.44 1265.96 o -11 1 1 3550.46 3376.87 178.07 o -10 1 1 33.34 24.90 31.09 o -9 1 1 594.96 702.08 55.44 o -8 1 1 3015.46 2833.11 106.91 o -7 1 1 193.40 192.32 47.31 o -6 1 1 22323.76 20731.89 384.48 o -5 1 1 26655.96 24076.55 419.21 o -4 1 1 5279.03 4696.87 100.38 o -3 1 1 8579.07 7779.50 243.16 o -2 1 1 1251.34 1173.49 34.65 o -1 1 1 5763.78 5399.43 103.44 o 0 1 1 1889.73 1972.08 79.26 o 1 1 1 2216.89 1963.62 65.30 o 2 1 1 161.25 179.11 27.06 o 3 1 1 12379.82 10689.44 266.58 o 4 1 1 4014.01 3536.03 151.98 o 5 1 1 16450.03 13369.00 466.61 o 6 1 1 23087.18 19285.83 429.30 o 7 1 1 12424.34 10101.51 250.76 o 8 1 1 3569.13 2769.25 90.68 o 9 1 1 1222.43 960.54 84.59 o 10 1 1 765.53 588.49 49.66 o 11 1 1 1528.37 1192.10 66.80 o 12 1 1 5703.15 4976.53 345.07 o 13 1 1 2267.71 2424.47 115.79 o 14 1 1 7422.08 6913.59 304.01 o 15 1 1 6185.08 6480.50 175.42 o 16 1 1 5211.95 5262.00 483.38 o 17 1 1 2810.05 2911.24 157.68 o 18 1 1 4.08 74.01 91.28 o 19 1 1 59.22 -99.97 99.97 o 20 1 1 111.90 203.74 86.63 o 21 1 1 30.15 -6.62 97.48 o 22 1 1 27.96 71.85 103.83 o 23 1 1 3272.88 3350.52 128.32 o 24 1 1 1568.27 1589.07 145.65 o -24 2 1 27.23 325.88 159.34 o -23 2 1 81.64 322.61 136.87 o -22 2 1 1356.13 1584.47 124.77 o -21 2 1 1726.05 1881.59 251.08 o -20 2 1 1735.41 1740.83 112.33 o -19 2 1 6611.45 6688.58 146.49 o -18 2 1 8658.75 8402.36 150.45 o -17 2 1 9769.96 8963.13 350.03 o -16 2 1 868.72 752.88 141.18 o -15 2 1 164.10 173.32 84.98 o -14 2 1 24.15 40.41 79.21 o -13 2 1 522.77 531.78 63.75 o -12 2 1 4916.87 4908.30 149.05 o -11 2 1 31567.26 28883.86 988.13 o -10 2 1 6080.24 5918.10 238.25 o -9 2 1 16379.30 16120.48 444.54 o -8 2 1 7194.06 7123.26 226.01 o -7 2 1 13764.54 13711.19 442.49 o -6 2 1 50461.61 49046.87 689.06 o -5 2 1 117.94 147.81 43.46 o -4 2 1 428.18 490.14 67.48 o -3 2 1 62.73 95.63 45.78 o -2 2 1 7910.34 8044.69 330.30 o -1 2 1 11488.94 13106.73 377.52 o 0 2 1 154153.30 155303.05 1031.25 o 1 2 1 160498.95 159610.52 1103.74 o 2 2 1 15624.68 15360.64 783.82 o 3 2 1 16393.16 16275.81 150.42 o 4 2 1 1937.90 1688.59 51.00 o 5 2 1 83.10 77.23 36.96 o 6 2 1 2213.68 2361.07 88.53 o 7 2 1 1251.42 995.55 45.47 o 8 2 1 6395.01 5648.03 280.58 o 9 2 1 4677.27 3854.46 179.25 o 10 2 1 8138.60 7145.42 396.35 o 11 2 1 21376.85 19382.30 871.79 o 12 2 1 2325.18 1914.45 105.49 o 13 2 1 5030.41 4396.91 194.97 o 14 2 1 3676.11 3328.18 102.01 o 15 2 1 13.29 -3.31 84.99 o 16 2 1 2496.70 2411.59 103.67 o 17 2 1 6936.94 6759.45 135.83 o 18 2 1 4444.14 4537.21 189.31 o 19 2 1 1068.38 1069.45 129.44 o 20 2 1 3493.75 3983.41 499.85 o 21 2 1 1020.97 1032.61 138.59 o 22 2 1 4275.88 4289.88 266.26 o 23 2 1 702.82 895.48 156.45 o -23 3 1 199.98 280.21 325.93 o -22 3 1 284.58 111.75 185.52 o -21 3 1 255.05 331.12 148.32 o -20 3 1 157.46 321.34 128.83 o -19 3 1 127.38 57.59 163.42 o -18 3 1 374.67 370.95 94.78 o -17 3 1 1849.60 1564.72 109.71 o -16 3 1 684.33 647.67 87.06 o -15 3 1 266.34 108.83 83.93 o -14 3 1 3842.62 3997.47 166.25 o -13 3 1 2665.15 2667.05 193.10 o -12 3 1 12305.67 12208.00 214.14 o -11 3 1 13.06 36.02 50.97 o -10 3 1 157.81 253.57 101.12 o -9 3 1 1092.38 1261.09 91.08 o -8 3 1 498.21 422.35 46.99 o -7 3 1 477.95 493.62 46.65 o -6 3 1 5070.47 4872.38 118.57 o -5 3 1 7466.84 7499.27 191.38 o -4 3 1 1660.03 1534.03 59.76 o -3 3 1 927.69 1164.63 121.86 o -2 3 1 34.40 75.91 54.35 o -1 3 1 1500.89 1539.50 61.08 o 0 3 1 1898.47 1785.71 64.32 o 1 3 1 1325.01 1278.86 88.16 o 2 3 1 91.13 -55.30 78.53 o 3 3 1 5277.13 5355.19 194.62 o 4 3 1 2277.38 2159.66 66.63 o 5 3 1 2775.31 2584.21 166.67 o 6 3 1 2082.33 2000.17 105.67 o 7 3 1 6225.31 5849.74 246.20 o 8 3 1 298.92 207.53 38.64 o 9 3 1 820.00 715.63 69.06 o 10 3 1 35.27 14.74 45.79 o 11 3 1 2284.68 2225.29 123.06 o 12 3 1 233.02 216.26 60.56 o 13 3 1 8.67 76.69 73.44 o 14 3 1 1998.37 1898.15 114.50 o 15 3 1 3799.03 3273.21 112.09 o 16 3 1 4624.45 4084.50 163.38 o 17 3 1 487.74 370.01 197.33 o 18 3 1 554.81 442.08 220.73 o 19 3 1 76.79 241.96 126.39 o 20 3 1 6.88 84.38 191.00 o 21 3 1 80.01 -11.82 137.29 o 22 3 1 1.22 -84.18 147.62 o 23 3 1 1814.51 2189.99 249.19 o -22 4 1 564.76 1002.49 171.94 o -21 4 1 13.83 83.25 150.74 o -20 4 1 1033.37 991.12 147.58 o -19 4 1 16.59 -129.84 129.84 o -18 4 1 741.34 616.58 130.24 o -17 4 1 3051.31 2874.09 263.73 o -16 4 1 29.60 -43.58 179.20 o -15 4 1 3.66 48.12 91.18 o -14 4 1 0.21 73.45 70.60 o -13 4 1 683.07 861.27 63.92 o -12 4 1 284.28 355.14 60.15 o -11 4 1 569.22 527.97 50.30 o -10 4 1 2497.89 2393.38 77.00 o -9 4 1 29.16 -41.16 63.57 o -8 4 1 3213.98 3046.61 137.47 o -7 4 1 2339.60 2230.10 112.21 o -6 4 1 20.04 147.30 53.30 o -5 4 1 1124.52 1198.97 103.12 o -4 4 1 538.47 585.89 83.92 o -3 4 1 1510.96 1514.87 133.49 o -2 4 1 1741.51 1537.25 75.34 o -1 4 1 20698.71 19765.89 426.06 o 0 4 1 8712.10 8359.86 98.00 o 1 4 1 652.98 685.62 161.70 o 2 4 1 934.77 937.97 63.89 o 3 4 1 23.75 -56.44 65.42 o 4 4 1 1723.07 1687.13 84.42 o 5 4 1 4533.40 4204.64 77.97 o 6 4 1 4836.63 4561.81 159.63 o 7 4 1 3863.70 3850.36 197.79 o 8 4 1 75.24 115.69 43.51 o 9 4 1 908.42 888.96 50.31 o 10 4 1 2.99 -27.85 49.37 o 11 4 1 3627.91 3382.32 150.38 o 12 4 1 4155.45 4057.38 236.81 o 13 4 1 457.60 440.35 171.61 o 14 4 1 124.73 85.35 109.80 o 15 4 1 404.59 374.52 108.06 o 16 4 1 62.79 109.51 125.37 o 17 4 1 15.16 117.84 127.01 o 18 4 1 1141.20 1418.38 350.59 o 19 4 1 940.85 832.87 143.56 o 20 4 1 37.51 -120.37 142.60 o 21 4 1 266.87 10.15 167.24 o 22 4 1 118.82 -274.06 274.06 o -21 5 1 106.52 56.24 188.68 o -20 5 1 462.94 402.80 206.39 o -19 5 1 21.61 175.84 240.54 o -18 5 1 548.40 374.44 143.57 o -17 5 1 721.92 621.62 134.02 o -16 5 1 2319.70 2456.72 152.70 o -15 5 1 907.30 987.01 131.68 o -14 5 1 4701.56 4723.89 155.37 o -13 5 1 4873.00 4719.70 162.34 o -12 5 1 5237.75 5485.26 148.07 o -11 5 1 7272.50 7066.77 231.76 o -10 5 1 321.88 326.78 103.93 o -9 5 1 0.29 -35.15 63.28 o -8 5 1 1705.08 1681.62 72.94 o -7 5 1 1580.36 1513.79 96.67 o -6 5 1 9962.89 9816.94 132.01 o -5 5 1 10955.36 10774.19 132.70 o -4 5 1 4934.55 4935.42 104.54 o -3 5 1 7173.19 7078.26 107.09 o -2 5 1 2199.62 2148.61 75.39 o -1 5 1 4934.80 4669.95 90.46 o 0 5 1 32.35 73.71 64.42 o 1 5 1 484.31 439.48 80.03 o 2 5 1 867.44 855.95 100.87 o 3 5 1 2710.41 2565.66 89.91 o 4 5 1 1685.19 1845.73 110.17 o 5 5 1 11874.07 11071.62 430.51 o 6 5 1 19193.60 18087.74 329.12 o 7 5 1 2201.48 2347.19 126.57 o 8 5 1 3742.25 3550.72 216.18 o 9 5 1 229.30 314.19 58.27 o 10 5 1 1548.04 1399.16 70.62 o 11 5 1 124.12 -37.29 122.48 o 12 5 1 7979.46 7888.97 474.32 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