#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:53:42 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180808 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/39/2013967.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_2013967_Fobs loop_ _publ_author_name 'Dale, Sophie H.' 'Elsegood, Mark R. J.' _publ_section_title ; Hydrogen-bonding adducts of benzenepolycarboxylic acids with N,N-dimethylformamide: benzene-1,4-dicarboxylic acid N,N-dimethylformamide disolvate, benzene-1,2,4,5-tetracarboxylic acid N,N-dimethylformamide tetrasolvate and benzene-1,2,3-tricarboxylic acid N,N-dimethylformamide disolvate monohydrate ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o444 _journal_page_last o448 _journal_volume 60 _journal_year 2004 _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 104.661 _cell_angle_gamma 90.000 _cell_length_a 19.6626 _cell_length_b 7.5404 _cell_length_c 21.9293 _exptl_crystal_F_000 1328.00 _reflns_d_resolution_high 0.7698 _cod_data_source_file fg1747Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' shd9 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 470.77 _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 57.54 50.75 3.90 o 4 0 0 285.61 199.56 12.35 o 6 0 0 134.92 173.84 12.35 o 8 0 0 4378.44 4755.76 182.10 o 10 0 0 47.81 55.41 11.25 o 12 0 0 14702.80 16334.98 613.30 o 14 0 0 122.52 159.69 19.89 o 16 0 0 1138.56 1118.38 110.16 o 18 0 0 8.37 -3.91 17.34 o 20 0 0 20.89 14.63 20.67 o 22 0 0 17.20 -17.10 22.33 o 24 0 0 1.85 -30.32 41.02 o 1 1 0 425.31 391.02 14.10 o 3 1 0 10551.28 9565.35 225.04 o 5 1 0 76506.20 73757.88 1723.78 o 7 1 0 478.95 472.12 14.82 o 9 1 0 60.73 66.92 8.57 o 11 1 0 262.42 251.61 12.08 o 13 1 0 539.89 546.76 19.16 o 15 1 0 404.07 403.74 19.61 o 17 1 0 660.87 655.03 26.92 o 19 1 0 0.00 5.96 13.44 o 21 1 0 3.88 -26.39 17.59 o 23 1 0 145.00 131.55 33.22 o 0 2 0 7471.21 7016.00 212.62 o 2 2 0 13977.18 13465.87 315.63 o 4 2 0 19749.19 18928.69 442.24 o 6 2 0 8.73 4.51 9.13 o 8 2 0 4718.25 4618.76 124.60 o 10 2 0 498.21 497.25 21.53 o 12 2 0 822.47 804.72 24.67 o 14 2 0 84.25 96.44 10.95 o 16 2 0 47.33 51.42 16.13 o 18 2 0 1252.90 1211.67 48.72 o 20 2 0 250.10 310.28 27.06 o 22 2 0 1057.04 971.85 81.01 o 24 2 0 11.00 -9.38 42.19 o 1 3 0 3222.09 3733.62 138.38 o 3 3 0 15530.84 17398.83 512.82 o 5 3 0 1489.67 1546.59 39.35 o 7 3 0 2625.89 2565.46 71.69 o 9 3 0 3169.58 2985.70 117.53 o 11 3 0 0.12 0.00 10.55 o 13 3 0 72.95 130.70 16.13 o 15 3 0 1259.59 1190.94 40.66 o 17 3 0 393.23 408.59 46.88 o 19 3 0 3.00 -0.73 20.06 o 21 3 0 64.98 67.19 23.00 o 23 3 0 0.47 -21.92 33.99 o 0 4 0 1.99 25.90 18.81 o 2 4 0 4602.96 6375.17 328.13 o 4 4 0 1.51 1.92 6.65 o 6 4 0 110.15 172.16 13.23 o 8 4 0 112.91 120.36 17.83 o 10 4 0 2740.30 2811.18 79.90 o 12 4 0 5.83 24.17 21.17 o 14 4 0 1075.16 1077.57 38.07 o 16 4 0 11.01 18.21 15.17 o 18 4 0 215.69 222.18 30.82 o 20 4 0 10.67 -8.72 20.21 o 22 4 0 20.21 -11.90 22.92 o 1 5 0 642.27 657.44 23.96 o 3 5 0 388.28 325.95 15.19 o 5 5 0 780.79 771.79 29.09 o 7 5 0 45.54 171.10 32.81 o 9 5 0 65.77 89.10 15.91 o 11 5 0 749.79 753.71 35.86 o 13 5 0 112.50 143.33 17.26 o 15 5 0 426.33 493.90 33.83 o 17 5 0 33.78 52.06 17.79 o 19 5 0 55.89 93.11 23.43 o 0 6 0 748.21 682.67 46.88 o 2 6 0 618.17 589.57 32.82 o 4 6 0 723.46 680.17 32.30 o 6 6 0 176.07 239.82 40.26 o 8 6 0 49.40 81.07 14.85 o 10 6 0 329.65 347.21 21.66 o 12 6 0 16.66 40.42 16.09 o 14 6 0 124.20 145.00 19.87 o 16 6 0 673.28 632.55 30.47 o 18 6 0 93.09 90.27 21.00 o 1 7 0 52.78 40.29 13.67 o 3 7 0 1.57 0.14 17.16 o 5 7 0 460.93 359.63 27.38 o 7 7 0 1299.61 1138.17 50.06 o 9 7 0 45.82 99.30 19.94 o 11 7 0 64.72 97.81 18.38 o 13 7 0 7.86 -5.27 17.52 o 15 7 0 88.86 36.98 20.38 o 17 7 0 75.84 90.61 33.94 o 0 8 0 97.69 64.45 23.20 o 2 8 0 80.50 85.47 16.68 o 4 8 0 9.57 11.52 22.15 o 6 8 0 239.40 306.52 44.63 o 8 8 0 1197.02 1132.80 48.44 o 10 8 0 5.40 -2.40 21.56 o 12 8 0 83.48 73.37 23.43 o 1 9 0 48.93 47.32 17.85 o 3 9 0 13.94 31.50 20.55 o 5 9 0 24.07 75.87 22.50 o 7 9 0 53.91 35.50 22.36 o -23 1 1 139.94 120.69 24.28 o -21 1 1 192.17 202.28 23.88 o -19 1 1 0.00 -2.93 13.67 o -17 1 1 6.81 0.80 12.16 o -15 1 1 84.14 93.16 12.81 o -13 1 1 103.02 104.49 10.54 o -11 1 1 29.25 17.51 6.86 o -9 1 1 1799.78 1755.25 48.84 o -7 1 1 275.31 253.58 11.53 o -5 1 1 11905.80 12049.64 335.96 o -1 1 1 1403.71 1249.05 52.99 o 1 1 1 251.49 172.04 5.36 o 3 1 1 2016.41 1775.48 54.99 o 5 1 1 68335.61 69065.20 1824.38 o 7 1 1 419.70 376.98 12.91 o 9 1 1 0.29 -2.86 5.80 o 11 1 1 497.50 457.35 16.51 o 13 1 1 53.43 83.47 9.73 o 15 1 1 145.93 162.61 14.76 o 17 1 1 1320.41 1288.90 47.70 o 19 1 1 1.37 0.59 14.06 o 21 1 1 782.91 703.54 44.10 o 23 1 1 0.29 -28.87 20.72 o -24 2 1 14.08 7.03 39.84 o -22 2 1 1069.53 1006.30 52.67 o -20 2 1 16.46 43.40 23.99 o -18 2 1 1093.57 1023.84 43.30 o -16 2 1 80.76 92.47 17.10 o -14 2 1 3.10 -5.38 8.81 o -12 2 1 1062.80 1009.28 29.24 o -6 2 1 2335.16 2322.49 73.47 o -4 2 1 13002.34 11955.18 310.73 o -2 2 1 988.84 1064.09 63.28 o 0 2 1 7714.14 6844.00 159.16 o 2 2 1 16763.62 16552.09 387.18 o 4 2 1 10816.82 10276.53 266.27 o 6 2 1 1446.85 1146.23 32.12 o 8 2 1 2069.05 2185.79 61.45 o 10 2 1 181.37 200.88 12.02 o 12 2 1 179.58 215.23 12.49 o 14 2 1 0.60 0.41 9.03 o 16 2 1 744.85 757.66 29.19 o 18 2 1 357.12 393.98 26.59 o 20 2 1 1096.46 981.45 92.11 o 22 2 1 66.56 75.40 22.69 o -23 3 1 52.00 19.43 22.92 o -21 3 1 2.10 -9.36 22.09 o -19 3 1 12.54 -23.61 18.01 o -17 3 1 2361.81 2277.48 79.82 o -15 3 1 206.49 262.99 28.22 o -13 3 1 2169.38 2025.75 59.98 o -11 3 1 171.20 207.44 14.91 o -9 3 1 4350.48 4604.25 125.50 o -7 3 1 611.55 904.71 58.60 o -5 3 1 674.57 746.20 39.70 o -3 3 1 669.10 719.55 46.88 o -1 3 1 15788.50 16555.86 386.99 o 1 3 1 223.61 197.48 17.54 o 3 3 1 36949.95 41749.57 1079.38 o 5 3 1 627.26 622.02 26.05 o 7 3 1 2002.69 2185.93 70.76 o 9 3 1 547.81 471.21 28.17 o 11 3 1 891.99 1001.95 33.38 o 13 3 1 93.50 80.27 13.74 o 15 3 1 3870.38 3904.99 109.11 o 17 3 1 19.65 67.91 18.85 o 19 3 1 125.35 138.40 22.53 o 21 3 1 0.01 -30.31 20.21 o -22 4 1 24.43 1.20 22.53 o -20 4 1 12.30 -29.72 19.82 o -18 4 1 16.58 19.73 21.87 o -16 4 1 766.36 713.62 29.54 o -14 4 1 605.63 560.48 26.06 o -12 4 1 551.63 552.08 24.89 o -10 4 1 889.89 1060.30 75.44 o -8 4 1 123.11 117.88 11.98 o -6 4 1 231.95 227.52 14.98 o -4 4 1 18.91 56.46 8.65 o -2 4 1 14692.09 14772.49 345.95 o 0 4 1 583.07 665.64 24.69 o 2 4 1 4554.81 4947.54 153.64 o 4 4 1 0.01 -4.90 6.65 o 6 4 1 0.06 -1.89 7.42 o 8 4 1 0.05 3.10 9.91 o 10 4 1 0.02 1.17 16.57 o 12 4 1 17.29 16.55 15.16 o 14 4 1 4.13 -2.05 14.12 o 16 4 1 62.50 60.31 16.34 o 18 4 1 51.42 61.58 20.62 o 20 4 1 168.94 186.94 26.45 o 22 4 1 46.17 16.41 42.19 o -21 5 1 3.37 -3.88 28.97 o -19 5 1 283.82 345.53 30.65 o -17 5 1 347.51 386.62 24.26 o -15 5 1 662.89 667.53 29.30 o -13 5 1 39.54 35.95 14.61 o -11 5 1 331.62 370.72 21.65 o -9 5 1 24.51 25.84 12.57 o -7 5 1 1522.03 1492.32 73.07 o -5 5 1 1253.69 1208.25 36.44 o -3 5 1 115.89 133.80 18.50 o -1 5 1 1713.64 1713.52 55.14 o 1 5 1 10.99 41.37 15.39 o 3 5 1 112.71 139.98 14.00 o 5 5 1 0.94 12.89 15.22 o 7 5 1 188.36 234.41 16.34 o 9 5 1 172.98 188.98 16.34 o 11 5 1 183.71 214.28 18.14 o 13 5 1 88.56 66.39 15.50 o 15 5 1 376.33 395.03 23.44 o 17 5 1 29.56 27.16 17.39 o 19 5 1 2.61 27.78 21.99 o -18 6 1 49.43 69.20 21.05 o -16 6 1 70.44 98.90 20.10 o -14 6 1 189.43 197.46 20.78 o -12 6 1 352.25 338.56 22.83 o -10 6 1 697.19 676.92 28.69 o -8 6 1 131.43 173.89 16.96 o -6 6 1 577.58 566.03 24.53 o -4 6 1 29.77 66.40 21.49 o -2 6 1 97.77 113.22 36.07 o 0 6 1 25.39 51.38 23.63 o 2 6 1 1287.92 1214.21 39.25 o 4 6 1 774.51 816.05 29.80 o 6 6 1 23.88 40.17 13.28 o 8 6 1 261.72 267.16 18.92 o 10 6 1 417.09 379.05 21.96 o 12 6 1 338.59 371.81 23.31 o 14 6 1 343.50 363.69 25.18 o 16 6 1 45.78 94.14 20.14 o 18 6 1 400.76 485.49 30.13 o -17 7 1 15.03 -49.22 32.81 o -15 7 1 0.14 -27.58 18.38 o -13 7 1 1.09 -7.65 16.56 o -11 7 1 1087.19 1022.20 46.69 o -9 7 1 19.02 68.86 19.18 o -7 7 1 239.01 341.19 25.64 o -5 7 1 6.64 24.42 16.88 o -3 7 1 0.29 2.41 14.76 o -1 7 1 1.64 -7.37 12.57 o 1 7 1 162.91 154.49 16.09 o 3 7 1 0.00 19.69 16.45 o 5 7 1 58.30 96.84 18.85 o 7 7 1 22.56 160.39 59.35 o 9 7 1 702.86 736.13 107.82 o 11 7 1 51.65 47.59 17.52 o 13 7 1 292.26 403.61 27.23 o 15 7 1 1.20 -28.45 18.97 o 17 7 1 106.88 28.07 32.29 o -14 8 1 11.86 -16.41 39.84 o -12 8 1 178.89 138.88 24.28 o -10 8 1 24.89 39.10 20.62 o -8 8 1 348.79 465.15 30.53 o -6 8 1 531.98 481.55 32.90 o -4 8 1 4.61 -1.60 22.82 o -2 8 1 318.56 303.18 21.56 o 0 8 1 37.27 4.74 14.91 o 2 8 1 88.46 112.29 17.21 o 4 8 1 91.27 95.72 27.71 o 6 8 1 352.46 368.81 35.55 o 8 8 1 152.03 271.23 76.08 o 10 8 1 163.57 142.93 23.88 o 12 8 1 36.20 27.38 24.48 o -7 9 1 14.61 -8.10 21.31 o -5 9 1 104.21 103.31 23.28 o -3 9 1 21.83 6.87 20.21 o -1 9 1 143.43 110.22 18.97 o 1 9 1 17.33 18.12 17.21 o 3 9 1 29.14 17.75 20.72 o 5 9 1 103.59 105.89 23.88 o 7 9 1 32.62 19.62 26.17 o 9 9 1 34.54 -11.72 35.16 o -24 0 2 1.22 -22.47 23.99 o -22 0 2 288.22 310.02 33.15 o -20 0 2 9.06 15.47 23.44 o -18 0 2 75.57 136.49 23.20 o -16 0 2 8.31 2.47 15.68 o -14 0 2 2447.01 2741.53 110.89 o -12 0 2 300.88 274.39 31.64 o -10 0 2 2406.29 2577.87 101.83 o -8 0 2 42.62 48.34 9.18 o -6 0 2 1160.19 1430.27 57.16 o -4 0 2 43.44 59.95 6.86 o -2 0 2 10097.35 10923.23 420.16 o 2 0 2 5353.39 5971.83 180.16 o 4 0 2 339.77 303.20 12.58 o 6 0 2 456.02 405.47 20.44 o 8 0 2 3.29 -8.20 8.29 o 10 0 2 4972.19 5430.10 207.75 o 12 0 2 64.75 95.87 15.68 o 14 0 2 2951.40 2917.00 117.53 o 16 0 2 74.77 55.08 18.23 o 18 0 2 9.44 -4.89 19.01 o 20 0 2 45.69 23.26 22.33 o 22 0 2 878.68 815.60 49.22 o 24 0 2 3.36 -35.16 39.84 o -23 1 2 7.87 9.32 21.17 o -21 1 2 327.04 353.66 27.42 o -19 1 2 1.13 3.90 13.99 o -17 1 2 44.27 64.59 14.25 o -15 1 2 156.39 231.51 16.34 o -13 1 2 1154.62 1269.62 35.13 o -11 1 2 3.45 -9.53 6.53 o -9 1 2 7544.02 8221.21 194.90 o -7 1 2 11.37 10.84 5.11 o -5 1 2 9618.27 10770.06 394.44 o -3 1 2 14855.05 15262.98 325.69 o -1 1 2 5587.42 5214.85 136.06 o 1 1 2 777.84 614.85 14.35 o 3 1 2 141.98 177.15 10.21 o 5 1 2 3027.59 2804.28 74.91 o 7 1 2 126.31 154.59 8.31 o 9 1 2 50.66 89.24 7.32 o 11 1 2 43.60 44.24 7.74 o 13 1 2 1174.44 1150.24 32.21 o 15 1 2 423.25 424.87 20.14 o 17 1 2 86.58 109.06 15.43 o 19 1 2 63.92 57.47 15.79 o 21 1 2 833.83 878.16 76.42 o 23 1 2 273.85 339.28 30.65 o -24 2 2 11.64 1.53 22.45 o -22 2 2 15.11 12.77 22.96 o -20 2 2 1670.76 1714.63 66.05 o -18 2 2 35.95 51.51 18.01 o -16 2 2 296.55 338.10 23.43 o -14 2 2 1.45 -7.29 8.81 o -12 2 2 0.12 8.31 15.56 o -10 2 2 7380.40 8176.58 249.97 o -8 2 2 19824.39 23535.25 553.49 o -6 2 2 3497.65 3383.56 91.84 o -4 2 2 2170.75 2130.52 114.85 o -2 2 2 1040.17 897.88 51.98 o 0 2 2 1778.52 1561.28 42.43 o 2 2 2 3348.24 3310.24 101.76 o 4 2 2 4.70 24.69 10.67 o 6 2 2 320.69 313.13 14.06 o 8 2 2 535.15 472.34 33.15 o 10 2 2 1.95 8.83 6.88 o 12 2 2 2.66 -11.92 7.95 o 14 2 2 35.27 21.13 9.54 o 16 2 2 1165.07 1206.15 40.31 o 18 2 2 22.34 14.06 17.59 o 20 2 2 576.94 549.69 32.91 o 22 2 2 74.68 83.44 22.92 o -23 3 2 1.31 11.67 22.53 o -21 3 2 151.56 188.51 25.24 o -19 3 2 6.13 -26.23 17.49 o -17 3 2 265.98 296.63 37.21 o -15 3 2 1084.10 986.67 35.07 o -13 3 2 62.28 26.91 29.43 o -11 3 2 694.05 643.27 34.84 o -9 3 2 589.08 399.40 59.77 o -7 3 2 6246.93 6071.99 162.69 o -5 3 2 538.41 563.97 19.25 o -3 3 2 1886.60 1888.28 110.16 o -1 3 2 406.54 381.52 21.09 o 1 3 2 42.74 47.40 6.03 o 3 3 2 2425.87 2295.56 90.22 o 5 3 2 2583.44 2641.40 64.68 o 7 3 2 1977.52 2019.11 57.07 o 9 3 2 98.53 99.21 15.78 o 11 3 2 26.28 47.49 11.09 o 13 3 2 276.21 315.08 19.62 o 15 3 2 939.09 1043.65 61.91 o 17 3 2 1876.90 1739.20 77.92 o 19 3 2 82.65 81.04 21.57 o 21 3 2 27.35 -2.55 21.17 o -22 4 2 27.48 45.85 23.28 o -20 4 2 35.53 -3.94 20.72 o -18 4 2 108.80 75.29 17.52 o -16 4 2 34.56 62.33 15.66 o -14 4 2 6.44 37.32 14.20 o -12 4 2 621.60 730.03 50.41 o -10 4 2 85.39 283.75 26.36 o -8 4 2 285.66 317.11 16.41 o -6 4 2 75.57 172.03 24.53 o -4 4 2 369.28 415.29 16.22 o 0 4 2 1983.18 2077.71 51.49 o 4 4 2 65.30 34.02 7.42 o 6 4 2 82.25 78.62 8.97 o 8 4 2 623.45 628.02 32.44 o 10 4 2 24.15 24.61 11.72 o 12 4 2 5489.87 5470.74 175.79 o 14 4 2 100.70 100.51 16.41 o 16 4 2 280.67 299.97 22.12 o 18 4 2 37.61 20.69 26.06 o 20 4 2 87.37 77.35 23.35 o -21 5 2 2.54 18.40 23.43 o -19 5 2 495.62 488.42 32.42 o -17 5 2 359.56 393.80 24.84 o -15 5 2 676.26 630.43 28.13 o -13 5 2 14.99 7.86 14.33 o -11 5 2 32.55 28.28 13.74 o -9 5 2 66.34 44.28 13.16 o -7 5 2 2457.27 2404.24 69.66 o -5 5 2 52.83 222.53 53.91 o -3 5 2 18.68 37.56 13.89 o -1 5 2 91.68 166.47 15.48 o 1 5 2 725.55 733.67 38.21 o 3 5 2 14.15 6.70 8.48 o 5 5 2 459.50 405.16 22.47 o 7 5 2 135.52 167.42 29.52 o 9 5 2 73.17 48.59 17.25 o 11 5 2 490.62 446.98 22.54 o 13 5 2 72.89 100.83 16.34 o 15 5 2 4.91 7.56 15.17 o 17 5 2 14.43 5.42 17.79 o 19 5 2 76.91 67.14 24.12 o -18 6 2 35.02 14.58 19.56 o -16 6 2 90.34 111.12 20.43 o -14 6 2 159.87 223.53 21.37 o -12 6 2 40.49 71.49 16.41 o -10 6 2 205.56 236.48 26.99 o -8 6 2 79.19 124.66 15.79 o -6 6 2 294.11 337.50 22.67 o -4 6 2 92.33 118.19 19.08 o -2 6 2 25.53 22.77 11.89 o 0 6 2 85.25 99.55 13.74 o 2 6 2 50.74 124.22 30.47 o 4 6 2 218.07 301.94 32.70 o 6 6 2 547.58 545.17 23.92 o 8 6 2 8.69 14.59 13.01 o 10 6 2 69.12 61.23 14.91 o 12 6 2 113.07 122.38 20.72 o 14 6 2 52.61 91.02 18.92 o 16 6 2 38.60 20.91 19.25 o 18 6 2 445.93 572.06 32.82 o -17 7 2 10.21 -57.38 38.25 o -15 7 2 22.13 -18.95 18.70 o -13 7 2 61.38 42.25 20.64 o -11 7 2 2.12 49.77 29.43 o -9 7 2 134.04 142.68 30.87 o -7 7 2 592.30 504.64 28.78 o -5 7 2 181.94 176.41 20.99 o -3 7 2 156.08 174.18 23.68 o -1 7 2 3.01 -7.62 12.89 o 1 7 2 142.52 144.12 16.41 o 3 7 2 456.85 677.27 81.53 o 5 7 2 1003.98 860.26 43.07 o 7 7 2 827.56 764.74 36.31 o 9 7 2 27.84 61.11 18.46 o 11 7 2 8.80 0.59 16.41 o 13 7 2 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