#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:36:46 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180792 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/23/2012319.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_2012319_Fobs loop_ _publ_author_name 'Batsanov, Andrei S.' 'Perepichka, Igor F.' 'Bryce, Martin R.' 'Howard, Judith A. K.' _publ_section_title ; Cocrystals of 2-(2,4,5,7-tetranitrofluoren-9-ylidene)propanedinitrile and 2,4,5,7-tetranitrofluoren-9-one with chlorobenzene ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1299 _journal_page_last 1302 _journal_volume 57 _journal_year 2001 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 6.9840 _cell_length_b 15.0880 _cell_length_c 23.2170 _exptl_crystal_F_000 1192.00 _reflns_d_resolution_high 0.8409 _cod_data_source_file gg1068IIsup3.hkl _cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' 98srv053 in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 290.35 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -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 2 0 0 71649.95 69765.63 1707.70 o 4 0 0 2029.39 2144.16 101.92 o 6 0 0 456.11 273.59 68.80 o 8 0 0 270.72 174.92 81.14 o 1 1 0 5600.77 5331.06 131.00 o 2 1 0 4549.47 4759.35 75.89 o 3 1 0 459.52 396.44 34.84 o 4 1 0 8753.94 9328.84 166.97 o 5 1 0 1100.39 1028.83 129.92 o 6 1 0 1817.17 1680.09 120.26 o 7 1 0 105.82 128.63 164.97 o 8 1 0 376.32 359.44 140.99 o 0 2 0 5092.92 4332.04 144.15 o 1 2 0 5175.27 5087.31 87.08 o 2 2 0 47118.32 45733.61 542.30 o 3 2 0 136.29 252.99 26.48 o 4 2 0 13146.82 13629.06 279.21 o 5 2 0 122.29 190.53 64.91 o 6 2 0 1798.25 1959.43 93.30 o 7 2 0 152.36 326.26 172.23 o 8 2 0 246.28 395.81 187.97 o 1 3 0 19126.91 17850.03 207.37 o 2 3 0 117.02 68.05 23.76 o 3 3 0 787.27 749.51 51.16 o 4 3 0 2.97 -73.16 61.49 o 5 3 0 1.62 115.51 33.64 o 6 3 0 403.04 466.32 52.89 o 7 3 0 143.33 142.86 83.36 o 8 3 0 555.63 516.37 116.16 o 0 4 0 6866.82 5882.38 120.21 o 1 4 0 79.96 145.78 29.20 o 2 4 0 1147.32 1107.29 35.16 o 3 4 0 5190.58 5233.72 72.15 o 4 4 0 2925.60 2997.45 59.12 o 5 4 0 312.94 176.27 111.05 o 6 4 0 2519.34 2373.90 76.57 o 7 4 0 142.16 -117.76 146.60 o 8 4 0 551.65 524.96 58.48 o 1 5 0 6902.59 6933.33 101.98 o 2 5 0 46.33 51.50 23.30 o 3 5 0 1285.68 1219.12 42.38 o 4 5 0 1142.21 1261.59 49.98 o 5 5 0 2796.17 2748.95 84.39 o 6 5 0 278.97 304.53 88.07 o 7 5 0 104.48 98.48 111.51 o 0 6 0 5827.29 5428.52 212.10 o 1 6 0 168.94 183.34 64.75 o 2 6 0 1098.17 1148.37 27.99 o 3 6 0 873.26 827.53 53.08 o 4 6 0 0.13 150.17 49.80 o 5 6 0 1096.86 1124.91 40.67 o 6 6 0 208.55 229.32 54.00 o 7 6 0 24.24 222.10 75.17 o 1 7 0 681.65 735.39 30.68 o 2 7 0 573.40 715.84 36.04 o 3 7 0 848.34 792.81 61.03 o 4 7 0 215.41 131.46 67.25 o 5 7 0 413.82 377.22 52.85 o 6 7 0 212.43 281.74 84.65 o 7 7 0 50.17 226.26 50.34 o 0 8 0 8.42 -64.82 43.21 o 1 8 0 104.37 28.76 61.43 o 2 8 0 630.86 590.89 22.42 o 3 8 0 911.50 1023.16 56.97 o 4 8 0 224.43 335.92 55.56 o 5 8 0 1660.35 1478.53 62.09 o 6 8 0 22.78 65.88 35.41 o 7 8 0 60.76 -11.17 131.66 o 1 9 0 566.26 588.13 28.51 o 2 9 0 460.35 586.06 58.05 o 3 9 0 703.01 617.13 35.53 o 4 9 0 1381.59 1376.71 38.81 o 5 9 0 0.34 -10.45 88.30 o 6 9 0 0.93 -44.18 72.19 o 7 9 0 126.34 160.02 95.98 o 0 10 0 2463.29 2470.57 77.33 o 1 10 0 0.97 27.01 22.50 o 2 10 0 40.56 1.84 55.05 o 3 10 0 1415.15 1555.80 68.04 o 4 10 0 4.16 -48.11 61.41 o 5 10 0 255.20 293.71 56.88 o 6 10 0 0.28 -61.35 63.55 o 1 11 0 1310.95 1248.18 42.57 o 2 11 0 0.17 5.79 50.75 o 3 11 0 311.91 298.72 46.22 o 4 11 0 260.53 227.13 114.62 o 5 11 0 63.55 -2.64 40.31 o 6 11 0 222.50 353.39 180.26 o 0 12 0 2881.64 2865.37 89.34 o 1 12 0 764.57 810.82 37.49 o 2 12 0 80.14 5.66 55.13 o 3 12 0 285.72 270.81 40.66 o 4 12 0 34.62 69.79 68.26 o 5 12 0 857.61 773.45 46.74 o 6 12 0 183.04 318.02 148.75 o 1 13 0 1988.63 1804.98 112.11 o 2 13 0 5.34 -27.09 43.93 o 3 13 0 484.25 692.53 108.96 o 4 13 0 13.82 42.77 54.43 o 5 13 0 14.69 11.59 124.40 o 0 14 0 11.77 -66.35 60.13 o 1 14 0 505.12 562.73 60.83 o 2 14 0 987.85 1036.88 72.45 o 3 14 0 62.43 15.85 139.70 o 4 14 0 19.02 114.79 182.88 o 5 14 0 160.64 131.96 141.08 o 1 15 0 1.74 81.40 47.62 o 2 15 0 71.76 49.81 87.55 o 3 15 0 10.30 -65.70 43.80 o 4 15 0 55.70 130.47 322.79 o 0 16 0 110.16 26.86 70.78 o 1 16 0 32.17 134.65 61.31 o 2 16 0 36.53 41.31 153.95 o 3 16 0 160.80 207.31 59.61 o 1 17 0 132.16 160.76 56.24 o 2 17 0 3.14 68.62 47.71 o 1 0 1 660.05 671.76 31.38 o 2 0 1 84303.68 81235.64 1028.51 o 3 0 1 2390.04 2528.66 111.77 o 4 0 1 2166.13 2292.66 123.37 o 5 0 1 157.91 118.72 48.74 o 6 0 1 2722.89 2642.79 142.69 o 7 0 1 8.92 -143.35 95.56 o 8 0 1 5.59 -121.86 81.24 o -8 1 1 127.11 100.37 58.71 o -7 1 1 94.50 156.79 251.02 o -6 1 1 44.26 102.03 201.16 o -5 1 1 177.57 200.48 36.05 o -4 1 1 13764.58 13930.75 569.43 o -3 1 1 1632.06 1821.08 78.32 o -2 1 1 18949.93 18714.26 285.84 o -1 1 1 517.41 478.02 25.70 o 0 1 1 1721.34 1433.99 30.61 o 1 1 1 493.93 486.00 16.89 o 2 1 1 19116.05 19108.30 288.98 o 3 1 1 1662.22 1768.36 41.91 o 4 1 1 13800.07 13915.60 232.28 o 5 1 1 167.60 121.53 146.46 o 6 1 1 43.67 46.08 52.26 o 7 1 1 89.90 184.38 57.45 o 8 1 1 130.92 341.35 211.62 o -8 2 1 914.72 595.37 69.45 o -7 2 1 161.09 164.39 69.83 o -6 2 1 336.34 199.04 59.11 o -5 2 1 742.06 796.41 79.20 o -4 2 1 1736.82 1734.46 69.54 o -3 2 1 1701.44 1712.77 51.93 o -2 2 1 6242.12 6453.99 84.62 o -1 2 1 2877.46 2782.25 37.96 o 0 2 1 2125.02 1904.31 51.77 o 1 2 1 2780.62 2738.84 90.31 o 2 2 1 6186.20 6604.17 138.94 o 3 2 1 1687.03 1727.04 45.44 o 4 2 1 1763.53 1869.84 64.34 o 5 2 1 744.81 855.98 114.18 o 6 2 1 333.27 397.75 56.21 o 7 2 1 169.76 392.83 58.68 o 8 2 1 927.88 824.29 84.21 o -8 3 1 147.91 34.15 92.22 o -7 3 1 199.91 138.94 57.72 o -6 3 1 2469.26 2378.98 126.62 o -5 3 1 172.47 302.53 63.13 o -4 3 1 1414.40 1207.08 79.26 o -3 3 1 50.11 -32.06 40.93 o -2 3 1 9339.81 9496.50 110.24 o -1 3 1 2698.35 2804.00 49.03 o 0 3 1 8093.03 7415.49 212.68 o 1 3 1 2736.03 2883.24 87.76 o 2 3 1 9300.87 9354.03 142.04 o 3 3 1 37.40 106.94 34.01 o 4 3 1 1419.34 1614.75 53.86 o 5 3 1 160.50 58.55 34.59 o 6 3 1 2444.29 3286.38 163.61 o 7 3 1 193.29 -0.09 114.22 o 8 3 1 147.23 5.73 136.98 o -8 4 1 41.26 -76.75 157.59 o -7 4 1 170.61 382.12 60.97 o -6 4 1 211.37 73.82 41.64 o -5 4 1 122.49 136.83 39.05 o -4 4 1 1258.29 1286.89 76.59 o -3 4 1 818.95 847.99 31.23 o -2 4 1 98.54 66.38 22.12 o -1 4 1 8153.12 8361.14 172.13 o 0 4 1 1657.63 1721.48 36.32 o 1 4 1 8229.43 7800.13 97.76 o 2 4 1 108.95 129.82 28.67 o 3 4 1 850.97 941.32 31.25 o 4 4 1 1264.80 1320.82 51.53 o 5 4 1 127.57 -25.61 41.62 o 6 4 1 216.51 490.61 61.09 o 7 4 1 177.71 161.18 158.61 o 8 4 1 37.60 -107.12 71.41 o -7 5 1 95.49 444.62 155.38 o -6 5 1 182.84 64.68 96.48 o -5 5 1 394.62 505.75 40.78 o -4 5 1 369.64 401.22 29.31 o -3 5 1 357.57 372.31 39.84 o -2 5 1 836.43 814.91 33.80 o -1 5 1 2153.90 2192.52 43.95 o 0 5 1 1427.38 1368.02 34.37 o 1 5 1 2209.41 2361.57 61.13 o 2 5 1 826.50 797.51 28.13 o 3 5 1 358.21 361.57 30.78 o 4 5 1 346.10 340.12 32.80 o 5 5 1 393.09 461.40 31.72 o 6 5 1 186.23 187.71 35.34 o 7 5 1 96.34 69.26 61.38 o -7 6 1 497.12 615.88 45.09 o -6 6 1 113.82 -88.13 82.88 o -5 6 1 503.86 604.80 117.77 o -4 6 1 572.45 558.05 67.84 o -3 6 1 241.58 322.78 48.08 o -2 6 1 3051.94 3046.66 47.63 o -1 6 1 5543.70 5481.19 96.67 o 0 6 1 6485.89 6560.97 97.63 o 1 6 1 5529.97 5474.37 152.85 o 2 6 1 3011.67 3004.83 50.77 o 3 6 1 223.42 337.90 42.54 o 4 6 1 565.74 509.71 46.21 o 5 6 1 518.54 412.87 36.39 o 6 6 1 123.05 81.63 41.72 o 7 6 1 498.61 557.65 96.61 o -7 7 1 398.02 380.98 105.18 o -6 7 1 464.39 557.63 120.49 o -5 7 1 173.21 191.33 28.32 o -4 7 1 657.38 734.46 77.05 o -3 7 1 972.64 1031.96 58.35 o -2 7 1 1061.59 1086.33 31.57 o -1 7 1 2124.77 2218.13 47.00 o 0 7 1 833.44 979.07 35.67 o 1 7 1 2174.24 2320.55 49.53 o 2 7 1 1105.51 1170.72 44.94 o 3 7 1 993.30 1170.99 88.92 o 4 7 1 646.59 761.19 63.87 o 5 7 1 168.88 108.89 76.21 o 6 7 1 473.44 375.40 37.38 o 7 7 1 391.80 486.44 75.52 o -7 8 1 507.50 412.43 72.83 o -6 8 1 846.56 864.76 106.44 o -5 8 1 351.90 414.76 37.56 o -4 8 1 629.54 680.37 74.72 o -3 8 1 757.50 847.51 58.09 o -2 8 1 1618.21 1445.26 55.39 o -1 8 1 2712.38 2568.44 83.78 o 0 8 1 10.64 4.39 20.33 o 1 8 1 2691.53 2865.41 208.70 o 2 8 1 1614.81 1513.84 52.71 o 3 8 1 747.69 832.66 34.59 o 4 8 1 592.61 508.18 46.47 o 5 8 1 345.24 250.04 26.44 o 6 8 1 842.27 979.46 79.44 o 7 8 1 500.33 622.15 182.38 o -7 9 1 167.31 241.97 129.82 o -6 9 1 624.09 572.97 117.98 o -5 9 1 138.28 165.44 25.32 o -4 9 1 66.55 101.97 33.50 o -3 9 1 1428.74 1473.90 38.01 o -2 9 1 281.58 247.12 72.22 o -1 9 1 71.43 181.76 73.86 o 0 9 1 3.64 41.68 30.16 o 1 9 1 70.16 132.55 22.33 o 2 9 1 264.81 309.98 41.23 o 3 9 1 1414.76 1407.70 67.28 o 4 9 1 65.30 74.66 28.92 o 5 9 1 131.43 -10.90 76.63 o 6 9 1 639.79 577.34 100.66 o 7 9 1 166.81 -45.06 141.23 o -6 10 1 74.88 354.78 98.46 o -5 10 1 80.62 136.78 56.32 o -4 10 1 515.20 506.61 28.52 o -3 10 1 402.01 442.57 26.37 o -2 10 1 412.74 392.48 85.88 o -1 10 1 2402.54 2353.90 54.07 o 0 10 1 2155.83 2048.44 49.81 o 1 10 1 2366.73 2148.35 135.89 o 2 10 1 411.14 424.01 31.65 o 3 10 1 396.98 423.99 68.10 o 4 10 1 527.64 638.53 65.34 o 5 10 1 80.48 112.35 31.65 o 6 10 1 76.11 106.05 54.79 o -6 11 1 55.66 21.20 39.27 o -5 11 1 613.35 591.88 80.45 o -4 11 1 1300.27 1370.06 87.70 o -3 11 1 249.81 241.54 63.93 o -2 11 1 322.72 325.66 31.82 o -1 11 1 1369.35 1324.19 46.20 o 0 11 1 489.40 452.95 45.30 o 1 11 1 1340.85 1427.37 99.90 o 2 11 1 313.16 358.41 49.71 o 3 11 1 251.28 230.86 37.64 o 4 11 1 1311.74 1274.40 131.03 o 5 11 1 605.05 651.59 65.77 o 6 11 1 56.30 -48.64 32.43 o -6 12 1 143.32 282.85 49.52 o -5 12 1 217.99 172.60 55.92 o -4 12 1 93.78 9.63 36.04 o -3 12 1 234.41 316.86 77.71 o -2 12 1 334.59 350.27 77.74 o -1 12 1 297.99 280.32 62.94 o 0 12 1 171.88 215.19 69.32 o 1 12 1 304.65 257.71 31.40 o 2 12 1 342.13 397.61 55.50 o 3 12 1 223.36 269.24 54.65 o 4 12 1 93.78 18.97 40.24 o 5 12 1 215.24 145.14 56.90 o 6 12 1 145.82 -69.59 96.21 o -5 13 1 18.75 -68.99 75.40 o -4 13 1 25.50 -28.41 42.40 o -3 13 1 1233.38 1115.85 122.60 o -2 13 1 252.19 180.72 89.67 o -1 13 1 1625.65 1645.66 63.52 o 0 13 1 25.18 7.94 28.19 o 1 13 1 1647.45 1628.63 113.66 o 2 13 1 238.13 198.23 73.89 o 3 13 1 1220.84 1256.17 194.43 o 4 13 1 28.76 71.71 33.57 o 5 13 1 19.12 -92.72 100.44 o -5 14 1 392.89 309.93 175.44 o -4 14 1 341.56 477.61 93.58 o -3 14 1 523.47 542.28 138.88 o -2 14 1 26.28 -21.07 70.03 o -1 14 1 406.52 423.33 135.71 o 0 14 1 20.61 104.35 122.75 o 1 14 1 412.72 365.42 146.74 o 2 14 1 26.04 -60.05 40.04 o 3 14 1 520.34 336.00 77.09 o 4 14 1 354.30 265.23 118.18 o 5 14 1 395.81 395.98 58.56 o -4 15 1 82.39 5.63 215.68 o -3 15 1 35.31 98.20 159.98 o -2 15 1 556.30 532.94 61.41 o -1 15 1 304.99 195.36 121.48 o 0 15 1 367.06 349.35 55.20 o 1 15 1 304.52 398.71 60.68 o 2 15 1 565.40 485.95 65.97 o 3 15 1 36.70 -2.91 54.66 o 4 15 1 84.36 -206.39 137.60 o -3 16 1 106.44 -36.41 81.76 o -2 16 1 136.23 -10.80 43.98 o -1 16 1 90.56 -2.00 144.90 o 0 16 1 63.76 48.20 221.43 o 1 16 1 83.86 157.92 113.71 o 2 16 1 133.54 -113.59 75.73 o 3 16 1 102.14 39.00 284.95 o -2 17 1 12.28 116.23 113.71 o -1 17 1 54.11 -73.71 220.58 o 0 17 1 37.95 255.08 57.34 o 1 17 1 58.23 -58.52 52.87 o 2 17 1 11.63 118.63 78.32 o 0 0 2 245.21 252.34 18.71 o 1 0 2 5545.47 5519.01 109.96 o 2 0 2 11879.72 11619.76 160.03 o 3 0 2 241.78 327.52 29.02 o 4 0 2 2790.74 2844.90 126.34 o 5 0 2 14.17 -139.10 92.73 o 6 0 2 244.08 405.92 60.44 o 7 0 2 221.93 266.37 174.30 o 8 0 2 160.62 65.68 55.43 o -8 1 2 10.75 -45.59 119.41 o -7 1 2 56.68 116.36 100.65 o -6 1 2 1291.05 1297.83 63.32 o -5 1 2 448.23 357.58 61.22 o -4 1 2 144.28 104.77 45.52 o -3 1 2 337.19 360.05 59.12 o -2 1 2 29417.55 28283.86 328.36 o -1 1 2 833.28 809.55 35.07 o 0 1 2 2508.61 2302.56 63.88 o 1 1 2 814.94 702.08 29.21 o 2 1 2 29258.47 27666.73 509.44 o 3 1 2 324.92 381.64 30.17 o 4 1 2 141.83 79.67 27.13 o 5 1 2 470.88 508.52 43.58 o 6 1 2 1308.70 1122.86 206.49 o 7 1 2 63.78 203.45 52.03 o 8 1 2 11.03 241.11 215.82 o -8 2 2 130.14 303.48 150.27 o -7 2 2 413.10 374.92 116.25 o -6 2 2 1077.82 1185.69 58.81 o -5 2 2 110.43 169.16 122.00 o -4 2 2 1314.38 1415.96 52.55 o -3 2 2 41.31 -1.24 38.90 o -2 2 2 11202.60 11215.09 155.36 o -1 2 2 4790.22 4880.50 63.78 o 0 2 2 6599.56 5847.44 92.59 o 1 2 2 4914.44 4938.17 69.48 o 2 2 2 11313.01 11591.61 314.36 o 3 2 2 45.40 12.53 31.95 o 4 2 2 1343.51 1305.26 56.26 o 5 2 2 97.82 -49.04 32.69 o 6 2 2 1099.30 971.10 85.06 o 7 2 2 425.64 305.65 163.14 o 8 2 2 133.58 107.88 60.90 o -8 3 2 417.46 334.37 171.85 o -7 3 2 28.44 -64.62 69.74 o -6 3 2 123.71 -46.06 30.71 o -5 3 2 391.90 383.24 73.98 o -4 3 2 199.60 160.65 58.70 o -3 3 2 1732.78 1761.48 49.66 o -2 3 2 2812.17 3021.60 45.55 o -1 3 2 2492.54 2480.95 39.29 o 0 3 2 31016.98 26869.44 823.93 o 1 3 2 2484.43 2565.77 60.05 o 2 3 2 2813.20 2837.34 185.67 o 3 3 2 1707.81 1853.40 52.32 o 4 3 2 211.25 185.85 60.18 o 5 3 2 394.51 517.54 91.42 o 6 3 2 123.04 256.83 75.35 o 7 3 2 28.29 17.55 352.19 o 8 3 2 423.56 338.28 65.01 o -8 4 2 638.81 688.04 61.89 o -7 4 2 30.81 -8.91 50.12 o -6 4 2 1673.97 1643.94 65.27 o -5 4 2 535.71 522.35 44.06 o -4 4 2 1393.17 1498.83 94.40 o -3 4 2 978.36 998.38 44.06 o -2 4 2 647.26 756.71 62.82 o -1 4 2 136.95 145.58 22.78 o 0 4 2 640.35 557.43 23.12 o 1 4 2 139.25 175.22 25.14 o 2 4 2 656.73 669.55 40.87 o 3 4 2 960.69 939.32 71.41 o 4 4 2 1437.03 1653.39 57.16 o 5 4 2 544.94 516.28 35.03 o 6 4 2 1710.83 1727.45 82.55 o 7 4 2 29.73 64.51 64.60 o 8 4 2 654.50 93.66 226.61 o -7 5 2 80.69 36.48 98.15 o -6 5 2 23.16 120.04 83.40 o -5 5 2 658.93 552.05 55.06 o -4 5 2 221.37 226.27 25.40 o -3 5 2 2792.59 2686.20 64.72 o -2 5 2 1231.20 1309.87 74.13 o -1 5 2 2555.07 2391.23 60.23 o 0 5 2 699.60 631.27 24.80 o 1 5 2 2535.90 2554.27 56.33 o 2 5 2 1173.27 1118.08 35.18 o 3 5 2 2825.75 2805.54 58.62 o 4 5 2 226.41 255.00 30.58 o 5 5 2 680.34 725.21 82.34 o 6 5 2 24.14 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