#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/52/2235295.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_2235295_Fobs loop_ _publ_author_name 'Smith, Graham' 'Wermuth, Urs D.' _publ_section_title ; Bis(benzylaminium) 4,5-dichlorobenzene-1,2-dicarboxylate monohydrate ; _journal_coeditor_code WN2476 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1928 _journal_volume 68 _journal_year 2012 _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 112.641 _cell_angle_gamma 90.000 _cell_length_a 17.3005 _cell_length_b 10.0084 _cell_length_c 13.6990 _exptl_crystal_F_000 972.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file wn2476Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' gs10gs7_DCPABZA' _shelx_refln_list_code 4 _shelx_f_calc_maximum 246.86 _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 3 0 0 298.68 254.05 7.93 o 4 0 0 7790.40 7044.41 69.21 o 5 0 0 3993.44 3465.10 22.61 o 6 0 0 14937.35 13683.11 157.01 o 7 0 0 85.80 34.28 16.97 o 8 0 0 3577.66 3237.58 28.34 o 9 0 0 11086.69 10657.41 45.76 o 10 0 0 835.12 728.73 21.16 o 11 0 0 3851.96 3832.85 33.91 o 12 0 0 14.92 7.21 20.00 o 13 0 0 3296.06 3585.25 36.13 o 14 0 0 20.79 45.28 16.41 o 15 0 0 363.29 395.27 18.19 o 16 0 0 269.81 263.68 18.10 o 17 0 0 300.79 400.25 43.36 o 18 0 0 469.69 526.71 47.73 o 2 1 0 721.12 744.62 44.50 o 3 1 0 5596.93 5649.88 55.09 o 4 1 0 857.38 763.80 16.44 o 5 1 0 842.07 824.20 7.56 o 6 1 0 4388.63 3957.19 48.24 o 7 1 0 625.85 604.63 9.27 o 8 1 0 1322.98 1206.09 11.30 o 9 1 0 31.05 24.71 9.82 o 10 1 0 488.09 510.13 11.94 o 11 1 0 152.67 125.13 14.28 o 12 1 0 1927.24 1895.28 20.03 o 13 1 0 389.41 422.08 17.62 o 14 1 0 17.98 8.33 15.80 o 15 1 0 0.16 3.55 13.03 o 16 1 0 169.22 205.17 14.72 o 17 1 0 354.33 406.36 17.29 o 18 1 0 9.30 23.91 12.54 o 0 2 0 2010.13 2666.70 35.53 o 1 2 0 244.07 222.97 6.41 o 2 2 0 58.21 75.91 5.17 o 3 2 0 383.71 426.40 7.46 o 4 2 0 326.36 336.15 5.62 o 5 2 0 353.65 352.55 7.38 o 6 2 0 30.57 19.15 5.45 o 7 2 0 2.76 -3.57 8.85 o 8 2 0 665.07 636.90 9.90 o 9 2 0 1363.29 1319.16 13.18 o 10 2 0 154.00 165.47 9.96 o 11 2 0 1381.71 1416.60 31.37 o 12 2 0 529.59 532.68 13.90 o 13 2 0 26.17 16.27 12.66 o 14 2 0 39.94 5.00 12.99 o 15 2 0 3.60 -15.80 16.66 o 16 2 0 231.01 209.27 26.39 o 17 2 0 50.00 38.84 26.24 o 18 2 0 14.41 23.29 18.53 o 1 3 0 21545.77 29823.42 238.32 o 2 3 0 5477.08 6397.40 30.35 o 3 3 0 2600.14 3111.68 26.50 o 4 3 0 1525.01 1505.88 14.78 o 5 3 0 889.80 774.76 7.98 o 6 3 0 6283.15 6080.43 31.21 o 7 3 0 608.96 602.62 21.99 o 8 3 0 931.50 878.71 21.09 o 9 3 0 15.39 26.03 8.35 o 10 3 0 820.22 808.38 11.38 o 11 3 0 488.91 435.74 13.05 o 12 3 0 1336.63 1332.36 26.28 o 13 3 0 1765.29 1738.14 19.87 o 14 3 0 348.88 394.19 16.70 o 15 3 0 353.69 429.03 59.81 o 16 3 0 110.82 112.59 27.91 o 17 3 0 5.65 -1.64 41.13 o 18 3 0 4.59 -16.98 38.94 o 0 4 0 489.49 671.74 10.50 o 1 4 0 6215.55 8469.66 27.69 o 2 4 0 1673.36 2014.08 31.77 o 3 4 0 550.56 601.98 30.05 o 4 4 0 236.50 304.01 7.73 o 5 4 0 41.56 36.13 6.05 o 6 4 0 106.20 79.69 5.32 o 7 4 0 3620.77 3553.46 72.60 o 8 4 0 1844.46 1567.21 18.37 o 9 4 0 25.03 24.32 8.80 o 10 4 0 3257.42 3048.62 32.43 o 11 4 0 420.42 380.93 11.90 o 12 4 0 377.23 399.00 12.19 o 13 4 0 9.96 19.64 18.44 o 14 4 0 119.36 135.95 19.13 o 15 4 0 71.78 61.59 23.09 o 16 4 0 161.61 204.00 45.90 o 17 4 0 140.28 120.90 28.74 o 1 5 0 2874.26 4000.85 39.94 o 2 5 0 12.01 13.80 7.25 o 3 5 0 1876.06 2197.27 45.80 o 4 5 0 8.16 16.47 5.40 o 5 5 0 163.20 168.36 11.62 o 6 5 0 780.64 737.55 25.19 o 7 5 0 882.52 735.02 20.13 o 8 5 0 15.77 18.14 8.44 o 9 5 0 1270.32 1141.92 13.24 o 10 5 0 3.25 -4.96 9.62 o 11 5 0 352.02 367.51 19.33 o 12 5 0 90.72 59.06 21.83 o 13 5 0 11.42 31.75 18.32 o 14 5 0 36.82 28.59 18.82 o 15 5 0 178.08 135.20 20.13 o 16 5 0 79.87 94.19 20.33 o 17 5 0 175.88 203.08 34.28 o 0 6 0 9.86 10.72 10.81 o 1 6 0 2270.48 2729.27 16.41 o 2 6 0 0.45 -1.01 7.18 o 3 6 0 2.56 4.99 7.55 o 4 6 0 35.26 51.54 13.75 o 5 6 0 1.53 9.39 6.85 o 6 6 0 4.66 18.25 15.44 o 7 6 0 11.04 15.36 10.09 o 8 6 0 290.33 327.17 18.62 o 9 6 0 304.09 262.82 30.02 o 10 6 0 1070.37 971.83 64.70 o 11 6 0 37.34 5.28 21.24 o 12 6 0 265.19 262.98 18.96 o 13 6 0 0.33 -1.41 20.07 o 14 6 0 120.93 123.74 19.91 o 15 6 0 3.97 18.52 19.44 o 16 6 0 268.42 303.08 24.72 o 1 7 0 935.00 1158.10 23.43 o 2 7 0 739.80 808.06 16.40 o 3 7 0 824.19 853.45 11.49 o 4 7 0 1667.96 1694.14 19.49 o 5 7 0 2449.93 2270.61 24.91 o 6 7 0 1505.74 1412.68 34.18 o 7 7 0 1174.89 997.98 40.40 o 8 7 0 144.75 108.64 18.16 o 9 7 0 57.84 48.50 17.77 o 10 7 0 59.30 52.01 18.30 o 11 7 0 277.74 256.52 19.30 o 12 7 0 294.07 309.26 23.72 o 13 7 0 534.45 470.75 21.32 o 14 7 0 894.72 928.28 59.28 o 15 7 0 50.89 70.68 23.06 o 0 8 0 54.39 52.05 11.96 o 1 8 0 640.16 726.74 10.42 o 2 8 0 385.02 411.17 13.90 o 3 8 0 164.40 170.78 9.16 o 4 8 0 29.43 44.13 14.27 o 5 8 0 72.72 89.44 16.22 o 6 8 0 51.26 60.47 16.52 o 7 8 0 399.47 336.65 18.32 o 8 8 0 0.22 0.47 17.56 o 9 8 0 39.72 23.28 17.84 o 10 8 0 11.24 2.94 18.36 o 11 8 0 54.29 57.72 15.94 o 12 8 0 84.85 52.16 17.44 o 13 8 0 260.68 212.33 18.49 o 14 8 0 112.58 121.98 20.74 o 1 9 0 590.69 665.63 24.89 o 2 9 0 423.93 509.46 21.70 o 3 9 0 151.98 147.79 21.17 o 4 9 0 20.23 39.12 15.68 o 5 9 0 0.15 28.02 14.52 o 6 9 0 43.76 39.82 16.43 o 7 9 0 7.69 25.53 17.10 o 8 9 0 156.64 134.76 24.12 o 9 9 0 176.83 117.90 25.60 o 10 9 0 42.76 46.44 18.27 o 11 9 0 59.53 79.88 25.57 o 12 9 0 86.82 95.80 20.83 o 0 10 0 194.57 225.53 36.46 o 1 10 0 326.59 455.15 40.26 o 2 10 0 778.37 903.36 58.27 o 3 10 0 24.07 68.49 36.89 o 4 10 0 555.47 524.01 24.00 o 5 10 0 366.60 371.52 49.55 o 6 10 0 206.30 187.79 25.12 o 7 10 0 19.30 47.60 22.48 o 8 10 0 1240.69 1059.53 34.20 o 9 10 0 10.92 23.12 18.51 o 10 10 0 419.44 427.93 20.88 o 1 11 0 265.33 307.51 42.72 o 2 11 0 707.89 806.62 29.22 o 3 11 0 99.95 94.21 48.48 o 4 11 0 59.03 48.43 21.73 o 5 11 0 30.77 32.60 22.04 o 6 11 0 116.92 119.38 22.51 o 7 11 0 127.64 134.13 30.06 o -19 1 1 332.01 444.87 27.06 o -18 1 1 25.43 40.84 15.37 o -17 1 1 24.98 18.18 24.71 o -16 1 1 237.34 286.50 17.80 o -15 1 1 44.39 50.40 21.66 o -14 1 1 2363.48 2430.49 22.81 o -13 1 1 688.76 730.31 25.77 o -12 1 1 1021.14 999.89 26.19 o -11 1 1 1490.28 1423.90 23.72 o -10 1 1 752.49 665.78 14.22 o -9 1 1 1731.90 1795.79 34.74 o -8 1 1 243.75 233.82 12.82 o -7 1 1 669.64 799.61 10.87 o -6 1 1 6.52 -4.80 7.11 o -5 1 1 2406.31 2203.87 29.55 o -4 1 1 1759.08 1463.48 22.03 o -3 1 1 3701.56 3859.79 74.31 o -2 1 1 1651.27 1904.60 11.55 o 2 1 1 224.55 242.43 13.38 o 3 1 1 2908.38 2750.08 40.77 o 4 1 1 837.60 906.68 20.27 o 5 1 1 692.43 632.93 9.62 o 6 1 1 1575.31 1356.53 12.11 o 7 1 1 190.98 231.77 10.38 o 8 1 1 13.04 4.78 10.03 o 9 1 1 1063.28 1105.61 23.39 o 10 1 1 11.97 0.63 10.82 o 11 1 1 1.57 -1.69 11.76 o 12 1 1 308.56 271.41 26.22 o 13 1 1 853.14 919.62 18.12 o 14 1 1 26.92 33.09 12.63 o 15 1 1 292.04 336.68 15.97 o 16 1 1 93.82 103.66 13.69 o 17 1 1 28.46 42.05 12.80 o 18 1 1 2.27 18.63 12.82 o -19 2 1 7.99 20.04 23.97 o -18 2 1 80.43 99.79 54.32 o -17 2 1 10.99 11.75 18.69 o -16 2 1 50.96 75.06 13.68 o -15 2 1 234.67 260.42 19.73 o -14 2 1 156.76 184.48 14.00 o -13 2 1 35.92 42.36 11.16 o -12 2 1 585.01 559.69 17.79 o -11 2 1 3.04 14.58 10.12 o -10 2 1 202.70 194.76 15.18 o -9 2 1 133.00 100.06 9.31 o -8 2 1 93.81 132.86 8.84 o -7 2 1 1806.86 1818.66 30.31 o -6 2 1 5143.15 5118.64 64.55 o -5 2 1 588.32 624.56 17.06 o -4 2 1 3807.97 3927.54 67.57 o -3 2 1 4354.31 4948.11 14.39 o -2 2 1 5399.44 6319.28 76.56 o -1 2 1 21916.18 29040.92 335.11 o 0 2 1 2502.59 3551.72 76.73 o 1 2 1 7249.56 8968.84 113.80 o 2 2 1 4846.82 5759.04 58.51 o 3 2 1 8668.70 8365.68 50.91 o 4 2 1 1007.18 867.25 6.19 o 5 2 1 21555.32 22071.27 378.53 o 6 2 1 12883.51 13502.87 77.33 o 7 2 1 3188.62 3508.79 27.89 o 8 2 1 144.13 161.47 10.16 o 9 2 1 547.38 474.44 13.24 o 10 2 1 16.92 16.62 10.98 o 11 2 1 1211.56 1160.98 17.70 o 12 2 1 6.96 -6.06 12.73 o 13 2 1 1.41 -25.60 12.80 o 14 2 1 25.01 -6.20 15.58 o 15 2 1 27.59 35.28 13.09 o 16 2 1 68.19 68.69 13.39 o 17 2 1 176.41 215.96 24.54 o 18 2 1 311.67 477.48 85.05 o -18 3 1 57.31 80.49 35.57 o -17 3 1 12.88 2.57 19.17 o -16 3 1 8.01 10.21 18.43 o -15 3 1 190.15 206.56 19.57 o -14 3 1 282.69 221.25 12.70 o -13 3 1 3.45 4.78 10.63 o -12 3 1 1213.58 1170.85 16.03 o -11 3 1 34.26 21.74 9.12 o -10 3 1 1746.91 1568.07 23.71 o -9 3 1 4.41 5.86 6.15 o -8 3 1 326.33 319.27 10.44 o -7 3 1 718.11 742.01 21.94 o -6 3 1 224.16 233.36 12.72 o -5 3 1 2439.71 2246.61 70.78 o -4 3 1 43.73 39.82 4.20 o -3 3 1 3154.45 3770.47 70.04 o -2 3 1 127.61 121.82 7.34 o -1 3 1 30397.44 41352.79 552.90 o 0 3 1 6825.15 9813.85 37.17 o 1 3 1 715.39 785.74 22.31 o 2 3 1 3003.03 3344.01 28.54 o 3 3 1 6534.32 7137.37 31.56 o 4 3 1 4560.91 4774.54 51.81 o 5 3 1 7604.55 7256.47 78.56 o 6 3 1 1495.44 1554.02 16.16 o 7 3 1 519.82 469.47 14.42 o 8 3 1 558.90 516.61 16.30 o 9 3 1 170.97 181.62 10.42 o 10 3 1 8.10 2.91 10.57 o 11 3 1 9.55 10.12 11.40 o 12 3 1 436.92 416.74 22.61 o 13 3 1 85.95 89.81 17.28 o 14 3 1 1496.06 1576.40 57.80 o 15 3 1 24.93 9.71 19.65 o 16 3 1 69.69 99.94 37.64 o 17 3 1 58.66 89.38 19.07 o -18 4 1 3.93 -5.76 20.06 o -17 4 1 1.15 -1.67 18.91 o -16 4 1 5.16 23.78 18.91 o -15 4 1 394.98 313.02 25.32 o -14 4 1 95.46 89.83 18.61 o -13 4 1 114.86 121.78 15.27 o -12 4 1 54.90 52.28 13.01 o -11 4 1 221.34 199.07 10.75 o -10 4 1 50.62 55.42 8.69 o -9 4 1 228.35 200.14 6.59 o -8 4 1 202.14 150.22 13.01 o -7 4 1 23.75 18.78 8.27 o -6 4 1 94.34 62.24 4.42 o -5 4 1 3572.77 3666.98 21.91 o -4 4 1 1798.64 1988.39 52.38 o -3 4 1 3302.60 3872.69 24.39 o -2 4 1 3468.82 4295.30 19.05 o -1 4 1 739.86 894.63 8.42 o 0 4 1 274.35 329.94 7.13 o 1 4 1 833.38 1154.41 20.36 o 2 4 1 80.22 129.70 12.55 o 3 4 1 4029.84 4185.16 42.88 o 4 4 1 0.65 3.72 13.07 o 5 4 1 54.04 51.82 7.21 o 6 4 1 5.71 12.80 7.17 o 7 4 1 1397.18 1311.64 31.66 o 8 4 1 33.10 20.30 13.20 o 9 4 1 311.46 280.67 9.90 o 10 4 1 44.35 51.55 10.78 o 11 4 1 123.97 128.68 11.62 o 12 4 1 3.20 3.19 11.36 o 13 4 1 0.01 2.26 11.68 o 14 4 1 31.94 35.96 35.91 o 15 4 1 9.75 4.25 33.75 o 16 4 1 130.29 157.08 45.38 o 17 4 1 15.35 9.61 19.37 o -17 5 1 0.06 6.41 19.45 o -16 5 1 0.85 16.46 19.29 o -15 5 1 262.89 253.45 21.86 o -14 5 1 20.27 9.21 15.33 o -13 5 1 1.16 19.83 23.39 o -12 5 1 67.54 42.12 19.34 o -11 5 1 200.65 158.16 18.92 o -10 5 1 597.54 520.86 22.79 o -9 5 1 535.85 505.25 18.01 o -8 5 1 579.14 582.49 34.90 o -7 5 1 5.09 5.49 5.10 o -6 5 1 2203.92 2084.27 60.10 o -5 5 1 566.32 561.61 17.97 o -4 5 1 861.91 906.34 9.11 o -3 5 1 38.48 25.14 5.99 o -2 5 1 6729.56 8695.27 60.58 o -1 5 1 1.94 -0.05 6.59 o 0 5 1 798.62 1119.58 7.56 o 1 5 1 3894.58 5300.03 69.36 o 2 5 1 0.02 7.39 9.65 o 3 5 1 1563.03 1686.37 43.42 o 4 5 1 20.67 12.96 5.25 o 5 5 1 1706.60 1624.93 18.82 o 6 5 1 21.60 31.29 10.09 o 7 5 1 83.23 89.68 8.91 o 8 5 1 47.19 42.65 12.36 o 9 5 1 215.37 220.02 13.03 o 10 5 1 30.91 23.21 12.52 o 11 5 1 26.78 23.11 11.26 o 12 5 1 65.56 52.52 18.33 o 13 5 1 1.55 7.87 18.29 o 14 5 1 7.54 26.02 19.09 o 15 5 1 41.57 32.03 19.56 o 16 5 1 7.64 -13.13 19.82 o -16 6 1 523.06 590.75 84.01 o -15 6 1 332.83 315.01 27.00 o -14 6 1 87.83 83.99 22.65 o -13 6 1 172.90 173.72 28.76 o -12 6 1 1.17 0.82 18.20 o -11 6 1 309.72 237.03 19.52 o -10 6 1 731.80 672.65 20.97 o -9 6 1 559.45 549.48 19.55 o -8 6 1 19.73 48.80 17.14 o -7 6 1 3097.54 2810.34 50.63 o -6 6 1 244.97 257.45 16.16 o -5 6 1 2258.25 2114.79 38.83 o -4 6 1 2.90 6.54 6.82 o -3 6 1 15.95 8.71 6.26 o -2 6 1 160.90 164.28 7.05 o -1 6 1 2928.18 3554.43 24.17 o 0 6 1 1436.89 1541.85 27.98 o 1 6 1 790.23 991.88 11.91 o 2 6 1 1109.09 1383.65 22.11 o 3 6 1 395.57 397.10 12.14 o 4 6 1 555.16 486.45 15.38 o 5 6 1 1338.06 1295.78 19.24 o 6 6 1 991.77 887.43 16.07 o 7 6 1 470.91 393.69 22.38 o 8 6 1 1917.31 1828.42 39.03 o 9 6 1 290.00 317.86 18.78 o 10 6 1 85.70 102.20 19.29 o 11 6 1 517.80 501.17 20.22 o 12 6 1 10.72 33.34 18.24 o 13 6 1 654.19 668.05 28.97 o 14 6 1 141.15 146.11 26.02 o 15 6 1 185.19 169.03 48.38 o -15 7 1 102.99 102.45 21.11 o -14 7 1 56.09 78.62 21.65 o -13 7 1 2.91 15.46 16.68 o -12 7 1 42.89 64.72 21.82 o -11 7 1 356.66 324.68 19.96 o -10 7 1 6.32 17.85 17.96 o -9 7 1 189.27 184.91 18.54 o -8 7 1 27.34 38.84 24.29 o -7 7 1 71.32 91.06 17.54 o -6 7 1 1095.79 908.80 54.43 o -5 7 1 0.11 5.07 7.80 o -4 7 1 790.86 757.38 28.79 o -3 7 1 60.74 58.18 6.82 o -2 7 1 6.18 8.66 7.20 o -1 7 1 424.37 475.73 9.01 o 0 7 1 16.18 16.83 7.72 o 1 7 1 162.33 190.58 8.31 o 2 7 1 1173.00 1357.77 22.45 o 3 7 1 6.76 19.84 7.67 o 4 7 1 653.58 669.68 12.16 o 5 7 1 35.86 52.23 16.08 o 6 7 1 1933.00 1808.25 65.03 o 7 7 1 960.48 817.75 16.86 o 8 7 1 166.96 179.54 18.64 o 9 7 1 336.32 278.28 21.03 o 10 7 1 8.87 13.80 23.28 o 11 7 1 66.79 77.89 18.53 o 12 7 1 6.10 10.67 18.79 o 13 7 1 74.76 58.67 19.07 o 14 7 1 5.13 5.12 19.21 o -14 8 1 23.22 20.90 20.62 o -13 8 1 0.28 25.42 19.66 o -12 8 1 96.67 72.85 19.36 o -11 8 1 57.27 27.56 18.79 o -10 8 1 25.83 25.40 18.33 o -9 8 1 118.00 119.93 18.46 o -8 8 1 5.54 21.93 17.12 o -7 8 1 119.25 122.42 17.61 o -6 8 1 4.71 22.73 16.76 o -5 8 1 632.88 579.78 35.46 o -4 8 1 235.60 231.77 21.98 o -3 8 1 444.89 416.78 21.06 o -2 8 1 0.20 -9.27 10.60 o -1 8 1 551.29 639.47 19.51 o 0 8 1 198.02 221.72 8.82 o 1 8 1 498.87 559.00 19.74 o 2 8 1 450.48 427.40 13.88 o 3 8 1 330.91 341.53 10.79 o 4 8 1 309.92 277.63 10.86 o 5 8 1 175.00 156.91 11.15 o 6 8 1 0.42 9.57 16.53 o 7 8 1 26.95 13.84 17.09 o 8 8 1 615.95 533.50 19.93 o 9 8 1 0.03 8.11 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