#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/70/2017005.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_2017005_Fobs loop_ _publ_author_name 'Smith, Graham' 'Wermuth, Urs D.' 'White, Jonathan M.' _publ_section_title ; Zero-, one- and two-dimensional hydrogen-bonded structures in the 1:1 proton-transfer compounds of 4,5-dichlorophthalic acid with the monocyclic heteroaromatic Lewis bases 2-aminopyrimidine, nicotinamide and isonicotinamide ; _journal_coeditor_code GD3270 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o103 _journal_page_last o107 _journal_volume 65 _journal_year 2009 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 97.420 _cell_angle_beta 100.527 _cell_angle_gamma 109.473 _cell_length_a 6.9738 _cell_length_b 9.4413 _cell_length_c 10.8900 _exptl_crystal_F_000 336.00 _reflns_d_resolution_high 0.8048 _[local]_cod_data_source_file gd3270Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' JMWGS203 in P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 88.18 _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' 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 1 0 0 1509.64 1542.79 4.55 o 2 0 0 2254.43 2259.56 6.26 o 3 0 0 3158.47 3261.70 23.97 o 4 0 0 6.84 6.44 1.01 o 5 0 0 57.37 66.91 4.19 o 6 0 0 20.17 18.02 1.39 o 7 0 0 1.02 1.21 1.14 o -8 1 0 33.75 32.42 2.42 o -7 1 0 98.41 92.63 2.81 o -6 1 0 113.56 121.68 2.90 o -5 1 0 1702.65 1625.22 19.14 o -4 1 0 244.80 238.82 6.26 o -3 1 0 2289.10 2290.00 8.03 o -2 1 0 117.38 105.81 1.35 o -1 1 0 1807.06 1762.49 7.85 o 0 1 0 100.41 124.42 1.34 o 1 1 0 4114.66 3857.58 51.81 o 2 1 0 228.04 249.97 7.21 o 3 1 0 1938.93 1941.53 10.55 o 4 1 0 447.62 470.81 6.04 o 5 1 0 1267.60 1301.09 13.54 o 6 1 0 2.09 2.61 1.45 o 7 1 0 76.08 71.26 2.61 o -8 2 0 50.19 65.13 3.22 o -7 2 0 40.74 37.91 2.63 o -6 2 0 107.24 97.84 3.07 o -5 2 0 66.64 56.11 3.78 o -4 2 0 154.30 138.20 3.13 o -3 2 0 423.12 476.90 8.21 o -2 2 0 4566.97 4426.05 40.90 o -1 2 0 9.23 14.17 2.66 o 0 2 0 4088.07 4045.15 21.40 o 1 2 0 123.98 137.82 1.86 o 2 2 0 1416.71 1529.85 6.86 o 3 2 0 108.39 80.03 2.96 o 4 2 0 5.08 6.51 1.02 o 5 2 0 5.91 7.33 1.36 o 6 2 0 55.42 62.81 2.81 o 7 2 0 56.65 66.35 3.16 o -8 3 0 2.56 0.72 1.43 o -7 3 0 13.62 15.56 2.07 o -6 3 0 764.62 741.73 8.79 o -5 3 0 957.41 917.34 22.67 o -4 3 0 385.87 483.43 5.66 o -3 3 0 2329.52 2678.73 12.25 o -2 3 0 1307.16 1286.00 9.94 o -1 3 0 2983.97 3029.14 11.08 o 0 3 0 921.48 1001.43 4.81 o 1 3 0 4.08 2.02 0.65 o 2 3 0 559.33 563.87 5.98 o 3 3 0 1.88 1.62 1.03 o 4 3 0 412.60 404.71 7.88 o 5 3 0 129.97 129.37 3.84 o 6 3 0 116.69 121.54 5.06 o -8 4 0 49.36 60.49 2.85 o -7 4 0 72.52 60.81 2.39 o -6 4 0 70.33 74.11 2.27 o -5 4 0 111.84 110.76 5.96 o -4 4 0 1061.45 986.03 8.37 o -3 4 0 55.94 63.30 2.05 o -2 4 0 4.76 1.79 0.65 o -1 4 0 6917.62 7288.19 84.22 o 0 4 0 824.63 981.20 12.02 o 1 4 0 263.76 249.57 3.91 o 2 4 0 615.83 626.21 14.51 o 3 4 0 25.26 24.08 1.75 o 4 4 0 0.01 1.75 1.35 o 5 4 0 39.79 40.95 2.13 o 6 4 0 9.60 11.19 1.49 o -8 5 0 81.45 82.86 4.16 o -7 5 0 0.98 0.05 1.07 o -6 5 0 596.67 543.10 20.30 o -5 5 0 38.99 34.57 2.94 o -4 5 0 1208.01 1208.56 14.27 o -3 5 0 42.78 44.19 2.49 o -2 5 0 1496.82 1534.83 12.90 o -1 5 0 370.11 398.33 16.20 o 0 5 0 136.62 152.68 3.11 o 1 5 0 23.59 22.70 1.53 o 2 5 0 213.68 179.66 4.08 o 3 5 0 19.51 16.56 2.35 o 4 5 0 332.52 371.63 5.99 o 5 5 0 0.45 0.84 1.09 o -8 6 0 57.51 55.42 7.01 o -7 6 0 8.46 6.87 2.96 o -6 6 0 948.81 940.86 52.27 o -5 6 0 168.77 160.65 3.54 o -4 6 0 80.35 75.65 3.99 o -3 6 0 1174.70 1067.57 13.22 o -2 6 0 484.46 490.76 19.85 o -1 6 0 1973.93 2040.60 12.90 o 0 6 0 0.01 -0.19 1.25 o 1 6 0 610.81 605.46 10.20 o 2 6 0 172.26 166.94 4.20 o 3 6 0 17.58 16.83 1.63 o 4 6 0 51.24 55.78 3.17 o -8 7 0 12.11 10.37 1.99 o -7 7 0 0.18 0.63 1.61 o -6 7 0 103.91 117.92 3.96 o -5 7 0 2190.66 2149.90 16.59 o -4 7 0 1083.55 1014.25 11.91 o -3 7 0 558.81 492.97 9.53 o -2 7 0 213.43 194.89 5.79 o -1 7 0 133.26 137.62 6.02 o 0 7 0 19.23 18.68 2.16 o 1 7 0 145.42 138.98 3.09 o 2 7 0 46.08 40.98 1.79 o 3 7 0 162.43 158.33 3.61 o 4 7 0 186.79 188.82 6.52 o -7 8 0 58.05 50.76 3.24 o -6 8 0 5.18 4.15 1.29 o -5 8 0 30.77 29.51 1.65 o -4 8 0 0.89 1.31 1.05 o -3 8 0 6.75 5.28 1.02 o -2 8 0 22.18 21.95 1.03 o -1 8 0 1.37 3.06 0.98 o 0 8 0 45.08 41.94 1.77 o 1 8 0 53.02 51.92 1.95 o 2 8 0 46.32 43.63 2.26 o 3 8 0 32.05 33.93 3.32 o -7 9 0 80.43 97.86 16.96 o -6 9 0 179.97 197.91 4.00 o -5 9 0 76.16 75.72 2.40 o -4 9 0 43.78 44.08 3.38 o -3 9 0 44.74 48.03 1.86 o -2 9 0 205.14 218.07 3.77 o -1 9 0 0.02 -0.08 0.87 o 0 9 0 2.27 2.85 0.97 o 1 9 0 84.58 88.50 2.63 o 2 9 0 16.53 17.36 1.09 o -6 10 0 61.82 64.11 2.80 o -5 10 0 260.47 288.26 9.91 o -4 10 0 24.96 21.12 1.53 o -3 10 0 18.59 19.52 2.73 o -2 10 0 341.68 358.24 7.54 o -1 10 0 77.94 75.18 1.99 o 0 10 0 11.27 10.45 1.05 o 1 10 0 3.01 2.93 0.86 o -5 11 0 124.45 130.93 3.33 o -4 11 0 71.92 86.88 2.45 o -3 11 0 24.92 23.44 1.90 o -2 11 0 28.72 31.42 2.02 o 1 -11 1 480.29 551.58 6.54 o 2 -11 1 137.16 150.12 4.13 o 3 -11 1 13.35 7.95 1.43 o 4 -11 1 107.97 114.12 2.42 o 5 -11 1 11.32 12.55 1.38 o -1 -10 1 62.12 56.60 1.73 o 0 -10 1 199.81 209.06 3.78 o 1 -10 1 2.12 1.41 0.76 o 2 -10 1 296.12 298.05 7.02 o 3 -10 1 186.65 179.84 11.92 o 4 -10 1 146.43 152.99 4.57 o 5 -10 1 77.62 79.37 3.52 o 6 -10 1 69.77 76.19 2.17 o -2 -9 1 6.02 6.37 0.92 o -1 -9 1 285.69 283.40 4.77 o 0 -9 1 653.26 617.26 15.19 o 1 -9 1 16.56 10.60 1.13 o 2 -9 1 537.75 501.99 11.29 o 3 -9 1 102.27 91.48 2.47 o 4 -9 1 14.80 13.69 1.51 o 5 -9 1 149.66 152.82 12.79 o 6 -9 1 79.58 72.97 2.54 o 7 -9 1 5.68 5.12 1.56 o -3 -8 1 59.69 60.17 4.35 o -2 -8 1 158.55 158.94 3.72 o -1 -8 1 786.55 762.94 9.94 o 0 -8 1 636.90 629.72 12.10 o 1 -8 1 197.84 192.73 3.52 o 2 -8 1 21.91 22.54 1.26 o 3 -8 1 1021.79 965.44 13.17 o 4 -8 1 101.60 89.59 3.17 o 5 -8 1 500.73 511.82 9.19 o 6 -8 1 0.62 2.05 1.21 o 7 -8 1 48.57 55.68 3.33 o -4 -7 1 0.15 0.03 0.94 o -3 -7 1 19.95 24.36 1.72 o -2 -7 1 926.89 945.50 15.50 o -1 -7 1 199.17 199.59 6.19 o 0 -7 1 1142.75 1244.61 14.27 o 1 -7 1 0.84 5.35 1.55 o 2 -7 1 83.66 81.33 3.85 o 3 -7 1 24.71 24.76 2.45 o 4 -7 1 88.10 76.66 3.70 o 5 -7 1 171.11 162.71 4.41 o 6 -7 1 310.11 325.82 6.25 o 7 -7 1 0.55 1.61 1.28 o -5 -6 1 149.11 138.88 3.58 o -3 -6 1 730.21 775.48 11.81 o -2 -6 1 595.93 637.89 7.78 o -1 -6 1 15.48 19.39 2.18 o 0 -6 1 13.80 16.75 1.34 o 1 -6 1 297.94 298.11 5.65 o 2 -6 1 0.07 4.39 1.47 o 3 -6 1 345.73 335.22 7.51 o 4 -6 1 2.15 2.23 1.68 o 5 -6 1 370.29 380.64 7.95 o 6 -6 1 268.35 259.28 17.85 o 7 -6 1 26.73 20.81 1.59 o 8 -6 1 191.52 193.56 5.09 o -5 -5 1 327.02 338.10 6.81 o -4 -5 1 366.79 375.44 5.82 o -3 -5 1 74.69 75.08 3.16 o -2 -5 1 2304.67 2209.87 25.81 o -1 -5 1 36.07 34.35 2.02 o 0 -5 1 588.02 604.51 4.83 o 1 -5 1 368.24 373.58 9.98 o 2 -5 1 15.63 22.40 2.23 o 3 -5 1 333.44 324.67 11.07 o 4 -5 1 32.97 29.73 2.91 o 5 -5 1 50.12 39.33 3.28 o 6 -5 1 5.94 5.47 1.57 o 7 -5 1 31.47 29.05 1.75 o 8 -5 1 41.49 46.12 2.62 o -6 -4 1 52.35 51.39 2.68 o -5 -4 1 432.54 437.74 8.54 o -4 -4 1 96.86 95.70 4.73 o -3 -4 1 270.23 249.00 4.80 o -2 -4 1 347.99 352.50 5.13 o -1 -4 1 1698.10 1643.81 7.95 o 0 -4 1 1355.75 1413.05 10.29 o 1 -4 1 189.78 180.46 3.70 o 2 -4 1 783.97 746.01 6.13 o 3 -4 1 1251.83 1339.56 26.97 o 4 -4 1 481.97 462.42 8.14 o 5 -4 1 91.16 94.86 6.29 o 6 -4 1 900.34 931.46 8.55 o 7 -4 1 68.81 65.76 2.47 o 8 -4 1 22.11 23.14 2.89 o -7 -3 1 7.04 7.09 1.16 o -6 -3 1 195.59 207.07 4.26 o -5 -3 1 0.25 1.37 1.20 o -4 -3 1 454.53 436.93 10.42 o -3 -3 1 0.61 0.93 0.95 o -2 -3 1 48.31 40.17 1.42 o -1 -3 1 823.60 806.68 4.96 o 0 -3 1 13.15 9.85 0.55 o 1 -3 1 112.77 137.69 1.57 o 2 -3 1 1.61 2.42 0.47 o 3 -3 1 337.56 343.10 5.39 o 4 -3 1 162.94 158.45 4.56 o 5 -3 1 233.21 233.93 7.06 o 6 -3 1 0.09 0.94 1.19 o 7 -3 1 481.22 493.30 6.13 o 8 -3 1 7.17 9.92 1.58 o -7 -2 1 162.08 173.05 3.35 o -6 -2 1 4.31 5.90 1.49 o -5 -2 1 39.65 37.82 2.42 o -4 -2 1 260.69 255.63 5.83 o -3 -2 1 1263.35 1268.47 8.82 o -2 -2 1 1243.14 1235.25 6.19 o -1 -2 1 409.25 435.75 5.12 o 0 -2 1 101.73 92.57 1.17 o 1 -2 1 122.35 141.05 3.45 o 2 -2 1 2004.84 1977.15 22.54 o 3 -2 1 0.10 1.31 0.56 o 4 -2 1 1384.15 1455.93 55.80 o 5 -2 1 450.08 465.93 10.28 o 6 -2 1 16.51 17.51 1.38 o 7 -2 1 218.41 225.00 5.42 o 8 -2 1 0.49 0.28 1.32 o -7 -1 1 27.87 30.13 1.96 o -6 -1 1 1266.68 1354.69 14.60 o -5 -1 1 13.93 17.44 2.51 o -4 -1 1 34.04 31.42 1.83 o -3 -1 1 776.88 771.85 6.03 o -2 -1 1 388.28 386.47 2.15 o -1 -1 1 46.84 49.57 0.67 o 0 -1 1 615.32 644.61 4.07 o 1 -1 1 103.72 99.69 1.21 o 2 -1 1 61.34 53.42 2.47 o 3 -1 1 266.71 347.81 6.42 o 4 -1 1 55.41 50.18 2.05 o 5 -1 1 1066.40 978.00 15.14 o 6 -1 1 87.87 90.92 2.22 o 7 -1 1 316.27 339.69 5.95 o -8 0 1 16.76 19.19 1.80 o -7 0 1 0.86 1.27 1.16 o -6 0 1 316.93 321.52 8.05 o -5 0 1 281.41 267.08 7.89 o -4 0 1 82.44 77.34 4.24 o -3 0 1 9.33 10.00 0.78 o -2 0 1 109.82 105.69 1.75 o -1 0 1 153.29 148.58 1.57 o 0 0 1 23.72 29.39 1.15 o 1 0 1 728.35 762.79 4.67 o 2 0 1 535.32 511.83 13.58 o 3 0 1 46.61 42.91 1.28 o 4 0 1 20.39 23.90 1.33 o 5 0 1 65.86 63.99 4.15 o 6 0 1 2.73 4.84 1.26 o 7 0 1 60.76 64.55 4.90 o -8 1 1 139.82 155.36 3.43 o -7 1 1 3.09 4.70 1.48 o -6 1 1 299.27 302.17 5.23 o -5 1 1 145.30 127.71 5.56 o -4 1 1 102.28 118.48 2.40 o -3 1 1 1046.43 1076.42 6.68 o -2 1 1 370.59 406.38 3.20 o -1 1 1 893.30 937.03 5.52 o 0 1 1 3.77 3.82 0.48 o 1 1 1 128.54 133.69 3.46 o 2 1 1 1508.43 1540.01 10.81 o 3 1 1 805.29 830.38 8.70 o 4 1 1 1.16 0.60 1.08 o 5 1 1 63.15 60.05 3.56 o 6 1 1 39.17 44.33 2.57 o 7 1 1 3.06 4.19 1.15 o -8 2 1 39.19 40.19 2.27 o -7 2 1 279.35 264.23 12.46 o -6 2 1 3.70 4.86 1.34 o -5 2 1 4.90 4.81 1.29 o -4 2 1 592.16 578.07 6.24 o -3 2 1 147.56 179.51 2.11 o -2 2 1 2492.36 2482.40 11.98 o -1 2 1 1527.74 1718.71 10.15 o 0 2 1 236.79 234.83 3.64 o 1 2 1 2367.55 2244.70 46.07 o 2 2 1 557.95 578.06 4.60 o 3 2 1 178.72 142.28 4.13 o 4 2 1 49.88 41.80 2.17 o 5 2 1 8.24 11.89 1.48 o 6 2 1 6.39 5.22 1.35 o 7 2 1 13.62 15.98 1.13 o -8 3 1 0.15 0.62 1.37 o -7 3 1 221.35 211.69 5.43 o -6 3 1 118.57 120.87 3.30 o -5 3 1 4.95 8.62 2.87 o -4 3 1 12.12 10.93 0.94 o -3 3 1 44.13 48.91 1.21 o -2 3 1 28.10 35.81 1.38 o -1 3 1 448.09 482.58 6.87 o 0 3 1 0.72 4.43 0.57 o 1 3 1 1211.53 1224.25 7.86 o 2 3 1 458.27 463.45 5.61 o 3 3 1 313.01 304.29 5.14 o 4 3 1 792.13 757.37 10.82 o 5 3 1 85.26 68.62 2.90 o 6 3 1 363.17 379.41 6.55 o -8 4 1 54.33 49.74 2.63 o -7 4 1 8.59 9.19 1.74 o -6 4 1 30.41 32.16 1.59 o -5 4 1 26.36 24.11 2.23 o -4 4 1 418.70 375.34 4.25 o -3 4 1 16.17 12.68 0.92 o -2 4 1 327.64 344.68 10.60 o -1 4 1 1022.64 1054.43 9.83 o 0 4 1 754.82 835.41 16.16 o 1 4 1 968.89 953.31 7.86 o 2 4 1 110.51 101.55 3.00 o 3 4 1 1.86 2.72 1.23 o 4 4 1 136.99 122.12 3.00 o 5 4 1 0.92 1.33 1.16 o 6 4 1 10.93 9.69 1.25 o -8 5 1 15.29 13.57 1.77 o -7 5 1 292.29 296.27 4.99 o -6 5 1 37.73 36.09 2.02 o -5 5 1 43.81 40.85 2.29 o -4 5 1 714.79 696.11 7.74 o -3 5 1 179.63 172.68 2.99 o -2 5 1 5.92 6.88 1.12 o -1 5 1 1047.52 1177.32 24.83 o 0 5 1 185.43 180.67 3.47 o 1 5 1 56.46 49.16 2.14 o 2 5 1 1383.79 1349.83 11.18 o 3 5 1 33.69 31.60 3.06 o 4 5 1 83.75 92.39 4.93 o 5 5 1 19.70 22.37 1.66 o -8 6 1 24.83 27.40 2.23 o -7 6 1 53.05 51.65 5.60 o -6 6 1 41.24 31.44 3.54 o -5 6 1 134.49 126.90 5.56 o -4 6 1 8.26 9.04 1.76 o -3 6 1 1815.24 1621.04 27.65 o -2 6 1 207.20 206.18 4.38 o -1 6 1 257.05 222.02 5.31 o 0 6 1 18.03 19.63 5.73 o 1 6 1 417.66 380.44 15.93 o 2 6 1 738.81 794.16 7.37 o 3 6 1 21.82 19.31 2.60 o 4 6 1 7.92 10.51 1.16 o -7 7 1 48.27 40.43 3.45 o -6 7 1 86.16 80.12 3.37 o -5 7 1 0.61 0.90 1.44 o -4 7 1 934.68 866.13 9.16 o -3 7 1 237.86 220.09 6.50 o -2 7 1 158.94 168.33 4.24 o -1 7 1 135.51 120.09 5.80 o 0 7 1 944.85 977.32 6.76 o 1 7 1 398.79 419.82 5.45 o 2 7 1 77.12 72.27 1.94 o 3 7 1 86.33 81.14 2.04 o 4 7 1 19.85 22.30 1.57 o -7 8 1 111.21 111.65 4.62 o -6 8 1 4.83 5.36 1.31 o -5 8 1 522.14 522.30 6.49 o -4 8 1 188.22 179.51 3.52 o -3 8 1 560.89 548.86 5.93 o -2 8 1 60.00 72.28 1.79 o -1 8 1 345.70 320.37 4.93 o 0 8 1 436.78 449.81 5.39 o 1 8 1 30.77 28.22 1.28 o 2 8 1 115.75 124.78 3.64 o -7 9 1 69.19 82.91 7.27 o -6 9 1 61.38 69.61 2.46 o -5 9 1 49.26 49.67 1.82 o -4 9 1 713.28 681.58 22.81 o -3 9 1 8.00 6.64 1.08 o -2 9 1 210.27 231.30 3.31 o -1 9 1 63.84 48.27 1.58 o 0 9 1 283.58 283.47 3.91 o 1 9 1 143.44 146.73 2.51 o -6 10 1 2.96 3.69 1.25 o -5 10 1 469.39 503.84 5.58 o -4 10 1 10.93 13.18 1.72 o -3 10 1 0.53 1.42 1.34 o -2 10 1 238.76 239.53 4.84 o -1 10 1 48.72 41.24 1.70 o -5 11 1 299.48 360.57 5.14 o -4 11 1 372.02 440.08 14.11 o -3 11 1 43.56 50.31 2.42 o -2 11 1 20.46 16.59 1.46 o 1 -11 2 215.26 239.85 4.71 o 2 -11 2 8.56 6.99 1.40 o 3 -11 2 41.49 46.03 2.48 o 4 -11 2 255.59 292.48 3.70 o 5 -11 2 36.85 35.40 1.80 o -1 -10 2 15.70 13.93 1.06 o 0 -10 2 0.52 1.79 0.72 o 1 -10 2 13.84 15.86 1.11 o 2 -10 2 64.41 60.28 3.36 o 3 -10 2 262.00 263.19 14.35 o 4 -10 2 288.12 305.27 4.72 o 5 -10 2 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