#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/34/2233448.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_2233448_Fobs loop_ _publ_author_name 'Lemmerer, Andreas' 'Bourne, Susan A.' _publ_section_title ; Benzoic acid--3,4-bis[(pyridin-3-ylmethyl)amino]cyclobut-3-ene-1,2-dione (1/2) ; _journal_coeditor_code FY2039 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o384 _journal_volume 68 _journal_year 2012 _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 93.085 _cell_angle_gamma 90.000 _cell_length_a 24.6165 _cell_length_b 6.0285 _cell_length_c 17.8058 _exptl_crystal_F_000 1128.00 _reflns_d_resolution_high 0.7571 _[local]_cod_data_source_file fy2039Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 7aB59_a in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 270.95 _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 6 0 0 73415.86 41489.91 6565.29 o 8 0 0 3385.72 3273.95 139.20 o 10 0 0 22504.87 24721.54 1124.33 o 12 0 0 652.61 760.27 27.28 o 14 0 0 3613.87 3666.11 185.31 o 16 0 0 74.11 64.34 15.84 o 18 0 0 2535.39 2386.32 145.06 o 20 0 0 41.30 23.53 11.92 o 22 0 0 111.98 100.69 15.11 o 24 0 0 723.92 715.96 39.38 o 26 0 0 44.50 81.25 27.10 o 28 0 0 47.81 21.49 26.77 o 30 0 0 1.37 -10.04 30.15 o 32 0 0 24.99 13.76 37.57 o 3 1 0 1285.68 923.65 37.06 o 5 1 0 4123.37 3536.63 198.48 o 7 1 0 244.24 216.02 6.94 o 9 1 0 171.74 181.17 7.83 o 11 1 0 219.35 196.86 8.31 o 13 1 0 205.09 195.84 8.13 o 15 1 0 3389.79 3549.93 122.49 o 17 1 0 319.25 323.38 12.19 o 19 1 0 3082.01 3097.80 115.84 o 21 1 0 3611.21 3670.82 100.16 o 23 1 0 1620.78 1565.72 50.27 o 25 1 0 1119.00 1034.18 41.85 o 27 1 0 21.43 26.75 21.07 o 29 1 0 22.72 31.79 30.18 o 31 1 0 6.72 5.81 25.10 o 0 2 0 1943.82 1834.26 129.71 o 2 2 0 6337.33 5900.43 136.43 o 4 2 0 21258.93 21398.43 375.49 o 6 2 0 347.00 288.29 7.47 o 8 2 0 1751.72 1849.60 36.56 o 10 2 0 5512.85 5950.05 144.11 o 12 2 0 204.14 197.12 9.11 o 14 2 0 2655.28 2976.17 63.70 o 16 2 0 23.13 18.37 6.14 o 18 2 0 1144.79 1105.91 29.55 o 20 2 0 90.26 87.07 12.07 o 22 2 0 1.28 -10.21 12.16 o 24 2 0 639.52 632.39 32.93 o 26 2 0 95.70 72.42 20.38 o 28 2 0 0.01 -7.59 26.90 o 30 2 0 7.96 5.79 34.12 o 1 3 0 3521.85 3376.98 73.01 o 3 3 0 4493.55 4370.97 97.93 o 5 3 0 509.00 552.62 14.08 o 7 3 0 990.63 975.15 19.80 o 9 3 0 1392.89 1480.91 26.93 o 11 3 0 652.47 675.11 17.95 o 13 3 0 23.00 38.25 7.03 o 15 3 0 259.48 283.86 13.95 o 17 3 0 250.49 262.11 12.08 o 19 3 0 5.03 2.86 10.42 o 21 3 0 223.29 206.84 18.99 o 23 3 0 108.58 121.34 18.55 o 25 3 0 0.05 12.37 34.41 o 27 3 0 130.38 124.92 27.92 o 29 3 0 0.00 25.63 32.35 o 0 4 0 0.72 5.29 6.89 o 2 4 0 386.31 408.72 10.09 o 4 4 0 15.70 18.90 5.80 o 6 4 0 113.41 121.16 7.95 o 8 4 0 8.67 2.16 7.24 o 10 4 0 5.24 1.06 6.50 o 12 4 0 0.99 -1.54 7.52 o 14 4 0 843.97 850.08 19.46 o 16 4 0 509.27 496.96 29.02 o 18 4 0 184.93 197.33 18.44 o 20 4 0 157.60 163.63 23.96 o 22 4 0 680.14 624.03 34.09 o 24 4 0 4.60 13.77 19.98 o 26 4 0 0.30 -28.10 28.10 o 28 4 0 138.65 70.98 28.72 o 1 5 0 985.07 993.64 18.42 o 3 5 0 174.27 183.08 9.28 o 5 5 0 318.39 370.01 12.21 o 7 5 0 1181.23 1230.38 27.37 o 9 5 0 131.99 126.73 9.62 o 11 5 0 21.77 8.39 9.19 o 13 5 0 579.25 584.01 20.61 o 15 5 0 57.57 24.62 15.11 o 17 5 0 75.15 71.52 15.89 o 19 5 0 2.86 -0.05 15.00 o 21 5 0 34.94 23.87 19.14 o 23 5 0 0.44 -19.13 19.13 o 25 5 0 109.93 71.78 51.95 o 0 6 0 495.35 524.81 23.87 o 2 6 0 24.75 33.17 6.88 o 4 6 0 412.35 462.86 32.00 o 6 6 0 78.80 107.89 11.67 o 8 6 0 347.63 348.52 14.85 o 10 6 0 115.91 95.22 13.92 o 12 6 0 12.68 14.08 30.68 o 14 6 0 82.18 98.28 20.67 o 16 6 0 1.61 -12.56 18.74 o 18 6 0 93.06 77.66 24.88 o 20 6 0 39.25 43.69 26.79 o 1 7 0 11.90 34.89 28.91 o 3 7 0 11.96 6.14 35.92 o 5 7 0 119.84 263.90 63.13 o 7 7 0 0.39 111.49 188.34 o 9 7 0 27.60 2.89 24.05 o 11 7 0 0.01 11.01 21.51 o 13 7 0 28.17 27.95 21.85 o 15 7 0 48.37 63.87 43.27 o -31 1 1 15.14 9.29 31.84 o -29 1 1 65.06 92.44 25.11 o -27 1 1 245.40 191.24 28.16 o -25 1 1 159.14 203.73 33.64 o -23 1 1 448.61 432.48 34.10 o -21 1 1 202.33 250.85 13.67 o -19 1 1 378.02 374.86 13.49 o -17 1 1 116.18 151.11 9.08 o -15 1 1 37.51 32.67 7.23 o -13 1 1 751.35 730.22 21.95 o -11 1 1 3507.13 3520.32 107.88 o -9 1 1 546.28 533.57 19.68 o -7 1 1 20.17 20.01 4.13 o -5 1 1 1217.76 910.60 41.06 o -3 1 1 57.06 59.92 4.02 o 5 1 1 8.46 5.47 2.49 o 7 1 1 1627.61 1786.16 38.34 o 9 1 1 30.33 25.65 4.03 o 11 1 1 3716.83 3893.52 117.62 o 13 1 1 347.20 325.90 10.04 o 15 1 1 159.72 204.86 9.62 o 17 1 1 265.58 253.92 11.06 o 19 1 1 1094.22 1076.59 25.26 o 21 1 1 857.99 860.86 40.54 o 23 1 1 153.26 148.02 15.61 o 25 1 1 397.00 386.24 32.55 o 27 1 1 29.65 29.75 19.48 o 29 1 1 11.64 -8.89 27.77 o 31 1 1 184.56 149.97 30.88 o -30 2 1 29.10 25.60 22.74 o -28 2 1 137.28 150.90 57.06 o -26 2 1 71.18 83.99 19.55 o -24 2 1 121.99 131.15 19.15 o -22 2 1 23.46 0.81 12.45 o -20 2 1 10.75 4.86 9.69 o -18 2 1 12.86 20.22 10.51 o -16 2 1 895.05 983.32 24.28 o -14 2 1 156.07 178.38 8.43 o -12 2 1 949.40 969.94 30.37 o -10 2 1 1073.45 1007.41 22.34 o -8 2 1 3388.18 3589.83 68.48 o -6 2 1 238.36 218.18 6.33 o -4 2 1 322.39 284.18 8.28 o -2 2 1 7538.66 7124.90 136.02 o 0 2 1 7640.19 7071.56 154.93 o 2 2 1 13.60 11.18 1.49 o 4 2 1 417.31 361.52 8.62 o 6 2 1 1693.26 1685.54 31.55 o 8 2 1 10611.02 11216.99 198.89 o 10 2 1 698.91 650.37 25.37 o 12 2 1 1092.01 1164.80 33.35 o 14 2 1 420.30 426.74 14.93 o 16 2 1 44.91 57.13 7.25 o 18 2 1 0.03 8.75 8.42 o 20 2 1 702.00 688.51 24.74 o 22 2 1 13.53 -12.39 12.39 o 24 2 1 0.35 -8.20 14.19 o 26 2 1 264.82 275.39 28.31 o 28 2 1 14.87 -2.62 22.24 o 30 2 1 0.87 -5.68 23.12 o -29 3 1 84.95 70.20 29.09 o -27 3 1 4.41 -11.59 23.80 o -25 3 1 435.84 400.60 39.81 o -23 3 1 25.04 12.23 16.92 o -21 3 1 15.07 26.84 12.86 o -19 3 1 122.01 123.09 12.30 o -17 3 1 92.16 78.74 9.52 o -15 3 1 2188.12 2268.17 64.19 o -13 3 1 494.24 474.90 14.17 o -11 3 1 1.26 3.80 5.63 o -9 3 1 433.19 452.21 13.40 o -7 3 1 1793.21 1877.78 32.87 o -5 3 1 1261.91 1287.10 27.61 o -3 3 1 4657.85 4594.61 85.82 o -1 3 1 36.83 52.55 5.18 o 1 3 1 554.59 481.01 10.14 o 3 3 1 780.80 746.69 15.36 o 5 3 1 926.85 985.90 24.21 o 7 3 1 367.93 364.47 9.77 o 9 3 1 2976.64 3244.73 50.34 o 11 3 1 39.81 26.54 6.02 o 13 3 1 653.93 646.03 20.35 o 15 3 1 2.05 0.17 8.01 o 17 3 1 184.79 175.55 12.16 o 19 3 1 286.31 308.00 16.07 o 21 3 1 308.15 293.50 19.63 o 23 3 1 8.08 -14.41 14.41 o 25 3 1 97.57 146.09 26.78 o 27 3 1 9.11 28.24 26.94 o 29 3 1 365.45 392.36 36.04 o -28 4 1 154.15 89.86 38.65 o -26 4 1 2.56 -15.96 19.19 o -24 4 1 103.02 96.95 23.26 o -22 4 1 0.00 -2.56 17.50 o -20 4 1 24.17 34.74 13.67 o -18 4 1 44.63 53.63 12.23 o -16 4 1 148.23 150.00 10.76 o -14 4 1 1975.91 2095.57 41.32 o -12 4 1 832.52 842.46 18.04 o -10 4 1 893.04 947.58 22.03 o -8 4 1 808.89 850.13 21.12 o -6 4 1 0.01 12.34 5.91 o -4 4 1 907.51 905.48 22.00 o -2 4 1 248.92 270.78 13.19 o 0 4 1 108.05 104.40 5.40 o 2 4 1 258.40 272.46 10.19 o 4 4 1 2261.55 2088.91 43.16 o 6 4 1 0.14 5.83 6.50 o 8 4 1 1143.43 1212.36 25.79 o 10 4 1 890.42 929.41 20.49 o 12 4 1 0.87 3.59 8.03 o 14 4 1 1695.64 1890.59 41.20 o 16 4 1 57.65 70.71 7.80 o 18 4 1 614.62 554.85 20.77 o 20 4 1 377.69 371.90 19.25 o 22 4 1 109.66 119.53 22.44 o 24 4 1 763.95 731.73 44.31 o 26 4 1 16.01 13.42 22.78 o -25 5 1 107.70 123.18 31.56 o -23 5 1 15.94 6.05 24.21 o -21 5 1 139.24 123.70 28.18 o -19 5 1 203.90 200.24 19.13 o -17 5 1 70.97 93.64 15.64 o -15 5 1 4.06 13.13 11.95 o -13 5 1 98.49 100.06 12.64 o -11 5 1 28.90 28.73 9.44 o -9 5 1 759.75 736.43 17.70 o -7 5 1 1111.85 1052.12 24.24 o -5 5 1 1.01 0.06 6.28 o -3 5 1 931.88 912.67 30.55 o -1 5 1 324.07 312.11 9.93 o 1 5 1 522.99 488.05 13.09 o 3 5 1 4184.80 4180.21 75.87 o 5 5 1 77.10 63.34 6.88 o 7 5 1 130.45 114.66 9.44 o 9 5 1 591.70 569.99 16.01 o 11 5 1 322.30 282.17 25.90 o 13 5 1 2753.10 2787.89 60.56 o 15 5 1 0.07 -4.25 16.02 o 17 5 1 200.66 180.72 21.30 o 19 5 1 316.64 265.10 18.86 o 21 5 1 40.82 40.50 20.36 o 23 5 1 103.50 104.14 28.57 o 25 5 1 92.25 50.12 31.64 o -20 6 1 40.00 8.86 25.59 o -18 6 1 10.37 35.66 66.95 o -16 6 1 137.69 127.50 42.82 o -14 6 1 289.33 285.19 27.68 o -12 6 1 149.46 154.18 16.11 o -10 6 1 0.19 -10.82 11.66 o -8 6 1 32.16 29.93 10.67 o -6 6 1 139.53 172.49 9.73 o -4 6 1 8.96 2.72 11.39 o -2 6 1 779.58 808.16 21.19 o 0 6 1 1039.54 1088.92 27.07 o 2 6 1 21.25 23.15 6.13 o 4 6 1 230.50 231.10 11.26 o 6 6 1 1671.78 1711.57 70.52 o 8 6 1 304.67 300.16 14.55 o 10 6 1 8.40 4.26 10.95 o 12 6 1 12.05 2.06 12.85 o 14 6 1 44.03 33.89 19.36 o 16 6 1 13.77 2.94 31.05 o 18 6 1 156.45 153.54 30.01 o 20 6 1 35.79 50.57 32.97 o -15 7 1 94.11 95.13 35.13 o -13 7 1 20.11 9.05 20.55 o -11 7 1 27.07 84.42 25.32 o -9 7 1 128.43 176.88 36.73 o -7 7 1 113.27 139.19 24.70 o -5 7 1 107.15 94.37 25.06 o -3 7 1 313.30 450.88 31.99 o -1 7 1 109.34 160.03 29.12 o 1 7 1 690.43 868.11 43.86 o 3 7 1 472.92 606.86 110.27 o 5 7 1 23.60 -35.61 36.25 o 7 7 1 396.36 584.24 41.71 o 9 7 1 590.42 708.34 43.26 o 11 7 1 12.34 8.63 25.33 o 13 7 1 153.38 181.48 26.25 o 15 7 1 122.80 138.99 37.52 o -32 0 2 386.28 440.68 73.49 o -30 0 2 80.93 59.55 51.08 o -28 0 2 5.24 15.22 28.84 o -26 0 2 65.10 28.45 25.41 o -24 0 2 0.79 22.79 31.29 o -22 0 2 1169.59 1253.14 79.69 o -20 0 2 1357.89 1385.57 51.99 o -18 0 2 153.04 133.22 22.16 o -16 0 2 48.32 32.79 9.74 o -14 0 2 319.90 311.94 22.81 o -12 0 2 5331.44 5641.59 275.34 o -10 0 2 7304.08 7397.00 378.91 o -8 0 2 267.52 231.31 16.40 o -6 0 2 2224.32 1828.22 128.04 o -4 0 2 7662.61 8283.79 539.99 o 0 0 2 7.49 3.24 1.46 o 8 0 2 26205.39 29760.57 1266.50 o 10 0 2 14593.38 15102.99 767.73 o 12 0 2 3017.13 3056.65 172.33 o 14 0 2 6366.63 6775.17 348.56 o 16 0 2 6897.43 7069.41 293.56 o 18 0 2 29.32 15.73 11.18 o 20 0 2 131.03 140.51 16.55 o 22 0 2 2.70 8.53 13.21 o 24 0 2 781.86 775.67 76.70 o 26 0 2 551.24 522.44 40.72 o 28 0 2 87.04 64.18 31.09 o 30 0 2 541.90 518.88 57.23 o 32 0 2 221.93 228.60 57.18 o -31 1 2 50.42 -4.20 27.51 o -29 1 2 34.92 21.72 23.36 o -27 1 2 2.70 -27.37 27.37 o -25 1 2 85.05 49.56 18.94 o -23 1 2 269.69 217.73 30.74 o -21 1 2 26.89 25.51 10.56 o -19 1 2 208.20 172.77 10.69 o -17 1 2 210.93 208.12 14.53 o -15 1 2 888.08 886.26 24.42 o -13 1 2 1005.51 1093.66 38.43 o -11 1 2 11.08 22.42 7.24 o -9 1 2 171.46 206.72 9.82 o -7 1 2 652.00 723.82 17.87 o -5 1 2 2124.16 2074.01 54.09 o -1 1 2 5374.59 3401.91 172.30 o 1 1 2 6013.06 3992.28 395.84 o 3 1 2 878.22 727.16 31.12 o 5 1 2 18095.37 18510.14 299.66 o 7 1 2 160.45 133.81 5.15 o 9 1 2 2408.70 2502.60 71.51 o 11 1 2 2742.81 2949.66 88.88 o 13 1 2 35.22 19.19 6.06 o 15 1 2 1.19 -2.87 5.62 o 17 1 2 390.10 374.44 14.02 o 19 1 2 1883.56 1968.96 64.74 o 21 1 2 6.86 27.31 30.33 o 23 1 2 467.52 455.51 20.41 o 25 1 2 71.80 57.99 24.33 o 27 1 2 230.39 203.81 22.16 o 29 1 2 30.71 17.05 25.91 o 31 1 2 0.20 2.27 30.53 o -30 2 2 200.01 187.99 37.18 o -28 2 2 1.62 -19.46 20.35 o -26 2 2 6.33 26.12 19.14 o -24 2 2 175.04 137.26 19.59 o -22 2 2 599.75 536.46 22.52 o -20 2 2 395.90 355.13 15.79 o -18 2 2 60.17 60.80 9.49 o -16 2 2 3695.95 3816.93 103.95 o -14 2 2 277.32 280.25 14.49 o -12 2 2 1623.01 1644.13 34.04 o -10 2 2 2726.18 2697.09 65.42 o -8 2 2 101.36 107.50 5.81 o -6 2 2 2624.61 2578.73 55.47 o -4 2 2 1952.78 1951.00 34.93 o -2 2 2 46.82 57.86 3.67 o 0 2 2 1192.90 1048.29 28.48 o 2 2 2 2478.58 2146.69 36.41 o 4 2 2 4746.14 4783.59 82.38 o 6 2 2 3395.61 3264.96 48.99 o 8 2 2 2356.39 2422.34 41.92 o 10 2 2 2794.96 2712.43 66.32 o 12 2 2 1148.50 1106.35 26.06 o 14 2 2 824.40 785.60 19.64 o 16 2 2 871.44 951.47 29.82 o 18 2 2 29.68 23.03 8.28 o 20 2 2 508.42 465.03 15.47 o 22 2 2 243.51 215.12 15.78 o 24 2 2 2.21 -8.27 14.54 o 26 2 2 5.76 -6.96 18.84 o 28 2 2 282.41 260.24 38.99 o 30 2 2 150.08 183.88 31.15 o -29 3 2 21.45 50.93 27.14 o -27 3 2 304.44 334.02 35.81 o -25 3 2 148.98 206.16 33.61 o -23 3 2 7.61 16.72 19.21 o -21 3 2 0.06 -3.14 15.07 o -19 3 2 95.60 130.23 12.22 o -17 3 2 47.55 51.67 8.45 o -15 3 2 2271.51 2332.18 52.47 o -13 3 2 339.16 355.37 13.26 o -11 3 2 262.50 247.09 9.31 o -9 3 2 999.91 914.14 19.65 o -7 3 2 205.15 197.41 6.45 o -5 3 2 1.96 -1.64 3.63 o -3 3 2 163.23 175.48 9.54 o -1 3 2 791.73 803.16 30.07 o 1 3 2 210.15 195.43 6.63 o 3 3 2 2184.05 2164.01 53.98 o 5 3 2 5.49 -0.85 4.06 o 7 3 2 50.53 59.85 5.30 o 9 3 2 1406.69 1535.41 27.55 o 11 3 2 189.10 178.44 7.63 o 13 3 2 29.30 36.49 6.19 o 15 3 2 773.08 749.54 17.20 o 17 3 2 135.73 139.38 11.14 o 19 3 2 0.12 -3.04 9.30 o 21 3 2 56.23 48.51 14.26 o 23 3 2 4.53 -7.92 16.68 o 25 3 2 0.05 9.44 19.44 o 27 3 2 10.94 -21.33 24.42 o 29 3 2 4.32 22.35 31.37 o -28 4 2 19.48 24.01 31.48 o -26 4 2 25.84 55.14 29.92 o -24 4 2 157.29 148.67 27.56 o -22 4 2 3.29 9.08 19.35 o -20 4 2 0.00 -4.61 12.76 o -18 4 2 175.84 188.66 15.77 o -16 4 2 37.07 24.15 8.74 o -14 4 2 1829.34 1775.32 45.35 o -12 4 2 1403.73 1464.15 33.02 o -10 4 2 287.59 298.64 8.85 o -8 4 2 689.52 673.07 17.04 o -6 4 2 181.93 185.08 9.00 o -4 4 2 350.24 352.62 15.04 o -2 4 2 1105.67 1059.90 27.98 o 0 4 2 36.77 29.36 4.04 o 2 4 2 16.18 17.48 4.53 o 4 4 2 492.18 501.30 13.21 o 6 4 2 181.66 182.79 8.26 o 8 4 2 0.07 2.88 6.25 o 10 4 2 60.82 50.94 8.54 o 12 4 2 303.28 284.64 11.47 o 14 4 2 1052.38 1163.15 23.98 o 16 4 2 67.53 51.51 11.48 o 18 4 2 1014.95 1000.75 27.57 o 20 4 2 31.19 33.27 14.45 o 22 4 2 0.14 15.41 19.01 o 24 4 2 2.98 53.93 29.17 o 26 4 2 53.84 46.80 22.26 o -25 5 2 149.01 97.68 48.97 o -23 5 2 3.08 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