#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/11/2211151.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_2211151_Fobs loop_ _publ_author_name 'Vembu, Nagarajan' 'Lee, Jean' 'Kelly, John G.' 'Nolan, Kevin B.' 'Devocelle, Marc' _publ_section_title ; 2-Amino-3,5-dichlorobenzohydroxamic acid: supramolecular aggregation through two-dimensional networks of O---H···N/O and N---H···O/Cl interactions ; _journal_coeditor_code OB2081 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o5086 _journal_page_last o5088 _journal_volume 62 _journal_year 2006 _space_group_IT_number 13 _symmetry_space_group_name_Hall '-P 2yc' _symmetry_space_group_name_H-M 'P 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 103.877 _cell_angle_gamma 90.000 _cell_length_a 13.7986 _cell_length_b 4.8292 _cell_length_c 13.2065 _exptl_crystal_F_000 448.00 _reflns_d_resolution_high 0.7556 _[local]_cod_data_source_file ob2081Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' JL35dcaha in P2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 126.87 _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, -y, -z' 'x, -y, 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 50.22 50.04 1.57 o 3 0 0 7677.39 7853.28 134.89 o 4 0 0 4207.44 4202.67 103.01 o 5 0 0 9026.95 9088.62 170.78 o 6 0 0 551.84 661.30 8.68 o 7 0 0 542.36 594.27 9.18 o 8 0 0 21.23 14.49 1.62 o 9 0 0 388.32 423.07 7.84 o 10 0 0 354.77 362.96 12.26 o 11 0 0 4.44 9.65 9.03 o 12 0 0 247.53 234.52 4.33 o 13 0 0 217.71 243.53 4.64 o 14 0 0 47.36 42.65 3.05 o 15 0 0 14.80 0.46 12.27 o 16 0 0 75.03 71.02 3.57 o 17 0 0 355.59 425.26 7.94 o 0 1 0 4855.00 5468.32 21.82 o 1 1 0 552.19 591.16 12.25 o 2 1 0 647.25 666.63 6.49 o 3 1 0 1145.55 1161.74 8.90 o 4 1 0 57.51 56.54 1.71 o 5 1 0 1020.63 1101.61 10.46 o 6 1 0 2052.66 1997.46 15.00 o 7 1 0 630.79 559.04 10.61 o 8 1 0 566.30 564.61 8.52 o 9 1 0 95.42 95.82 2.51 o 10 1 0 279.75 275.02 4.91 o 11 1 0 1095.81 1045.86 14.71 o 12 1 0 583.06 507.89 7.88 o 13 1 0 1.38 2.17 3.45 o 14 1 0 169.46 155.18 8.04 o 15 1 0 84.24 80.07 5.44 o 16 1 0 66.84 78.73 3.51 o 17 1 0 40.51 58.08 3.93 o 0 2 0 1485.47 1626.49 17.98 o 1 2 0 2256.37 2564.71 27.45 o 2 2 0 429.68 517.18 10.08 o 3 2 0 1.44 -1.99 3.21 o 4 2 0 91.18 108.94 2.20 o 5 2 0 335.53 350.59 5.34 o 6 2 0 470.49 483.47 14.80 o 7 2 0 56.01 60.02 1.81 o 8 2 0 254.79 252.48 9.99 o 9 2 0 167.04 168.71 3.66 o 10 2 0 596.78 585.58 8.90 o 11 2 0 591.22 550.53 9.79 o 12 2 0 88.16 77.84 2.96 o 13 2 0 10.53 3.36 12.80 o 14 2 0 10.99 8.94 9.87 o 15 2 0 1.16 -3.38 8.58 o 16 2 0 9.32 11.53 9.13 o 0 3 0 71.14 84.39 2.75 o 1 3 0 310.55 343.99 5.23 o 2 3 0 830.08 926.30 27.35 o 3 3 0 350.83 335.07 13.13 o 4 3 0 2.91 8.02 8.27 o 5 3 0 261.56 276.19 4.24 o 6 3 0 88.10 70.55 2.18 o 7 3 0 699.54 627.00 14.81 o 8 3 0 1.55 -9.34 9.34 o 9 3 0 267.21 244.28 4.54 o 10 3 0 326.93 304.16 5.31 o 11 3 0 9.07 15.05 3.20 o 12 3 0 14.66 11.02 20.12 o 13 3 0 27.85 18.15 3.15 o 14 3 0 200.05 204.11 7.45 o 15 3 0 0.73 -8.56 9.81 o 0 4 0 278.06 280.58 7.11 o 1 4 0 1414.35 1390.78 17.79 o 2 4 0 101.69 101.69 2.43 o 3 4 0 156.74 143.73 2.99 o 4 4 0 953.77 888.98 13.30 o 5 4 0 30.66 31.62 3.59 o 6 4 0 53.91 58.20 2.31 o 7 4 0 1.26 7.14 5.85 o 8 4 0 76.64 74.33 2.67 o 9 4 0 136.00 125.13 4.37 o 10 4 0 50.66 44.82 2.85 o 11 4 0 16.36 14.99 10.33 o 12 4 0 58.04 57.29 3.26 o 13 4 0 103.75 108.23 3.88 o 0 5 0 272.44 271.01 6.53 o 1 5 0 35.13 40.20 2.39 o 2 5 0 14.25 14.86 3.13 o 3 5 0 388.20 384.42 6.33 o 4 5 0 5.69 7.10 6.16 o 5 5 0 72.69 70.02 2.93 o 6 5 0 135.54 132.73 5.70 o 7 5 0 340.37 340.34 12.84 o 8 5 0 108.16 96.82 3.55 o 9 5 0 48.41 50.75 3.23 o 10 5 0 89.53 101.20 7.66 o 11 5 0 123.91 148.68 5.41 o 0 6 0 147.83 175.77 5.65 o 1 6 0 44.75 39.09 5.44 o 2 6 0 50.22 50.26 5.74 o 3 6 0 94.20 93.06 5.47 o 4 6 0 178.65 176.25 4.31 o 5 6 0 20.10 31.64 16.13 o 6 6 0 7.52 -2.85 8.58 o -17 1 1 19.84 2.00 16.59 o -16 1 1 106.13 125.32 5.67 o -15 1 1 286.90 312.01 7.82 o -14 1 1 185.11 167.06 5.72 o -13 1 1 11.95 17.21 9.26 o -12 1 1 304.61 283.96 7.52 o -11 1 1 665.07 692.30 14.91 o -10 1 1 674.12 639.68 13.13 o -9 1 1 58.38 69.40 2.90 o -8 1 1 671.87 670.83 12.92 o -7 1 1 7.01 0.59 1.96 o -6 1 1 361.87 410.87 8.97 o -5 1 1 2512.30 2746.80 22.50 o -4 1 1 1866.48 1979.18 17.71 o -3 1 1 233.54 306.88 6.59 o -2 1 1 28.65 17.58 1.73 o -1 1 1 747.82 763.57 9.11 o 0 1 1 1.68 0.94 1.46 o 1 1 1 35.10 23.38 1.85 o 2 1 1 0.96 3.04 1.59 o 3 1 1 5178.79 5098.08 26.59 o 4 1 1 15.74 20.01 1.71 o 5 1 1 1455.26 1410.78 17.09 o 6 1 1 626.26 621.26 13.20 o 7 1 1 1344.65 1386.79 20.13 o 8 1 1 446.02 493.72 9.43 o 9 1 1 897.30 916.71 19.09 o 10 1 1 19.42 19.83 2.95 o 11 1 1 573.07 584.12 13.10 o 12 1 1 210.34 204.00 5.99 o 13 1 1 243.51 231.12 6.71 o 14 1 1 4.03 9.95 10.20 o 15 1 1 3.88 0.00 11.19 o 16 1 1 0.07 -13.96 13.96 o 17 1 1 1.48 -11.79 13.92 o -17 2 1 128.40 158.32 6.59 o -16 2 1 14.20 3.25 15.15 o -15 2 1 10.64 8.82 11.39 o -14 2 1 46.64 57.77 4.50 o -13 2 1 22.62 16.54 3.82 o -12 2 1 32.78 41.79 3.67 o -11 2 1 265.13 264.34 6.61 o -10 2 1 894.05 928.40 18.75 o -9 2 1 897.66 959.64 20.83 o -8 2 1 798.39 806.23 15.45 o -7 2 1 72.55 74.01 2.83 o -6 2 1 602.70 642.63 12.70 o -5 2 1 8226.27 8627.90 46.82 o -4 2 1 1361.45 1329.78 18.10 o -3 2 1 579.00 575.81 11.89 o -2 2 1 847.17 855.15 13.57 o -1 2 1 1966.32 2124.65 20.26 o 0 2 1 3766.44 4024.56 27.70 o 1 2 1 1313.17 1410.65 16.71 o 2 2 1 9.78 5.85 1.56 o 3 2 1 1087.94 1193.48 16.52 o 4 2 1 19.96 21.62 1.88 o 5 2 1 83.52 84.60 2.58 o 6 2 1 38.93 44.30 2.37 o 7 2 1 64.17 68.76 2.68 o 8 2 1 180.43 175.95 5.00 o 9 2 1 737.91 728.03 14.39 o 10 2 1 188.56 189.29 5.33 o 11 2 1 697.80 667.86 14.34 o 12 2 1 295.33 285.37 7.20 o 13 2 1 525.94 504.67 11.86 o 14 2 1 57.79 61.66 4.61 o 15 2 1 11.04 10.97 4.34 o 16 2 1 195.20 228.36 6.83 o -15 3 1 188.02 219.38 6.58 o -14 3 1 12.05 18.15 11.64 o -13 3 1 92.25 89.41 4.83 o -12 3 1 305.13 302.79 7.65 o -11 3 1 203.67 193.77 5.94 o -10 3 1 466.64 445.19 10.12 o -9 3 1 282.02 276.94 6.78 o -8 3 1 15.61 19.49 2.89 o -7 3 1 75.01 71.31 3.12 o -6 3 1 103.17 83.56 3.19 o -5 3 1 8.84 22.23 2.42 o -4 3 1 223.73 214.57 5.05 o -3 3 1 0.85 -6.54 6.54 o -2 3 1 540.08 590.07 12.16 o -1 3 1 1.29 -2.10 5.72 o 0 3 1 0.40 0.52 5.12 o 1 3 1 263.40 247.01 5.84 o 2 3 1 3864.32 4033.88 35.61 o 3 3 1 318.54 300.99 6.39 o 4 3 1 306.03 343.43 7.57 o 5 3 1 472.05 476.05 10.42 o 6 3 1 3116.75 3014.01 35.14 o 7 3 1 2191.51 2128.61 30.85 o 8 3 1 179.84 167.68 5.54 o 9 3 1 53.97 54.85 3.74 o 10 3 1 894.13 841.29 18.25 o 11 3 1 158.06 152.23 5.23 o 12 3 1 26.08 27.53 4.06 o 13 3 1 253.01 250.36 6.86 o 14 3 1 1.23 -5.03 12.13 o 15 3 1 31.00 34.62 5.12 o -14 4 1 21.86 28.92 13.40 o -13 4 1 11.62 36.33 10.55 o -12 4 1 10.73 51.85 8.30 o -11 4 1 30.99 31.40 4.23 o -10 4 1 7.87 11.81 9.93 o -9 4 1 0.74 0.00 8.49 o -8 4 1 259.41 254.91 7.15 o -7 4 1 52.16 45.24 3.76 o -6 4 1 876.20 808.73 17.19 o -5 4 1 1.21 3.71 7.00 o -4 4 1 512.75 481.82 10.97 o -3 4 1 79.71 81.81 3.44 o -2 4 1 50.10 45.33 3.30 o -1 4 1 1160.72 1246.17 24.27 o 0 4 1 14.75 20.23 2.73 o 1 4 1 1.72 -8.10 8.10 o 2 4 1 32.61 37.76 2.63 o 3 4 1 11.81 14.02 2.78 o 4 4 1 12.08 11.69 7.31 o 5 4 1 12.16 6.31 8.14 o 6 4 1 13.33 14.12 8.74 o 7 4 1 144.74 143.32 4.24 o 8 4 1 12.48 26.10 8.71 o 9 4 1 21.37 13.77 3.84 o 10 4 1 1.54 30.06 9.21 o 11 4 1 7.77 -4.16 12.63 o 12 4 1 43.79 41.90 4.92 o 13 4 1 0.17 12.97 12.56 o -11 5 1 32.26 40.80 5.05 o -10 5 1 18.05 21.24 12.45 o -9 5 1 48.86 40.95 4.38 o -8 5 1 4.76 19.74 9.14 o -7 5 1 30.22 30.23 3.89 o -6 5 1 85.88 73.39 4.48 o -5 5 1 18.02 35.24 9.02 o -4 5 1 76.68 63.19 4.26 o -3 5 1 257.11 265.90 7.03 o -2 5 1 2.77 -11.24 11.24 o -1 5 1 97.08 108.42 4.24 o 0 5 1 64.46 70.34 4.16 o 1 5 1 16.78 19.39 3.37 o 2 5 1 428.65 416.70 9.66 o 3 5 1 7.81 -2.57 10.20 o 4 5 1 60.25 60.04 3.96 o 5 5 1 29.18 26.59 10.70 o 6 5 1 123.59 117.09 4.86 o 7 5 1 3.24 2.35 10.53 o 8 5 1 21.56 50.19 9.53 o 9 5 1 68.83 67.97 5.07 o 10 5 1 84.02 102.33 5.50 o -6 6 1 195.96 218.46 6.83 o -5 6 1 1.24 -6.16 12.82 o -4 6 1 62.06 92.60 5.12 o -3 6 1 115.36 129.59 5.52 o -2 6 1 0.61 -10.89 10.89 o -1 6 1 344.36 394.06 9.61 o 0 6 1 36.00 47.69 4.88 o 1 6 1 3.10 19.46 11.04 o 2 6 1 39.22 45.93 4.78 o 3 6 1 92.92 93.69 5.47 o 4 6 1 375.78 403.08 10.84 o 5 6 1 147.23 159.08 5.92 o -18 0 2 1.69 -14.91 14.91 o -17 0 2 28.85 34.07 13.07 o -16 0 2 8.91 7.58 10.64 o -15 0 2 150.84 145.57 5.25 o -14 0 2 282.39 272.71 7.25 o -13 0 2 67.05 63.43 3.91 o -12 0 2 194.61 166.10 5.10 o -11 0 2 431.25 393.00 9.16 o -10 0 2 1849.31 1855.23 25.82 o -9 0 2 1101.58 1075.70 18.92 o -8 0 2 3542.66 3493.55 30.58 o -7 0 2 2507.00 2594.58 24.61 o -6 0 2 34.45 21.86 1.91 o -5 0 2 10185.44 10036.31 39.15 o -4 0 2 2992.00 2956.05 19.46 o -3 0 2 973.51 896.10 10.30 o -2 0 2 1425.04 1470.90 11.00 o -1 0 2 924.33 967.99 8.42 o 0 0 2 438.94 457.95 6.31 o 1 0 2 2194.13 2249.83 13.45 o 2 0 2 192.77 202.34 5.40 o 3 0 2 1757.50 1695.08 14.95 o 4 0 2 1816.85 1832.30 17.41 o 5 0 2 1436.36 1399.17 16.52 o 6 0 2 4605.32 4848.91 32.96 o 7 0 2 9.31 19.91 2.18 o 8 0 2 3885.89 3690.87 33.92 o 9 0 2 377.50 316.41 7.41 o 10 0 2 112.45 108.63 3.67 o 11 0 2 164.09 170.35 5.47 o 12 0 2 1833.25 1641.69 31.47 o 13 0 2 1052.91 967.79 20.26 o 14 0 2 1.61 -12.87 12.87 o 15 0 2 85.00 70.79 4.88 o 16 0 2 188.69 230.55 6.76 o 17 0 2 61.88 90.20 6.14 o -17 1 2 17.26 -15.16 15.16 o -16 1 2 231.41 237.63 6.66 o -15 1 2 193.50 184.24 6.01 o -14 1 2 34.98 40.23 4.04 o -13 1 2 2.07 -10.84 10.84 o -12 1 2 3.26 -1.22 9.06 o -11 1 2 890.71 844.01 18.23 o -10 1 2 590.71 602.50 12.60 o -9 1 2 45.65 50.56 2.72 o -8 1 2 34.62 40.08 2.42 o -7 1 2 216.59 240.32 5.69 o -6 1 2 1149.46 1183.03 16.36 o -5 1 2 119.11 109.71 3.25 o -4 1 2 42.96 41.32 2.05 o -3 1 2 2445.96 2434.35 18.33 o -2 1 2 4683.78 4841.31 23.80 o -1 1 2 4466.51 4795.04 22.75 o 0 1 2 3100.67 3194.44 18.75 o 1 1 2 16096.86 15739.68 42.21 o 2 1 2 2355.58 2292.89 18.33 o 3 1 2 772.23 777.75 11.56 o 4 1 2 219.41 219.68 5.07 o 5 1 2 1128.99 1106.67 16.04 o 6 1 2 2949.99 2852.72 26.94 o 7 1 2 0.23 3.20 2.13 o 8 1 2 24.78 18.64 2.75 o 9 1 2 16.61 14.02 2.87 o 10 1 2 49.93 54.90 3.41 o 11 1 2 44.64 40.56 3.64 o 12 1 2 12.82 -6.36 10.22 o 13 1 2 43.85 40.90 4.03 o 14 1 2 75.46 78.72 5.10 o 15 1 2 65.53 67.94 4.86 o 16 1 2 48.01 56.75 5.62 o -17 2 2 79.40 100.01 6.02 o -16 2 2 44.26 53.58 5.15 o -15 2 2 8.66 -5.32 12.53 o -14 2 2 0.17 5.42 9.53 o -13 2 2 118.34 100.73 4.56 o -12 2 2 134.77 136.30 4.71 o -11 2 2 211.63 194.72 5.35 o -10 2 2 161.32 153.31 4.90 o -9 2 2 176.13 180.53 5.05 o -8 2 2 63.28 61.78 2.89 o -7 2 2 241.86 261.20 5.89 o -6 2 2 616.79 622.58 12.01 o -5 2 2 454.96 545.59 10.77 o -4 2 2 21.25 25.48 1.96 o -3 2 2 401.21 391.51 7.80 o -2 2 2 455.28 497.34 10.89 o -1 2 2 21.28 22.33 1.86 o 0 2 2 158.76 191.85 4.61 o 1 2 2 1389.38 1541.83 17.92 o 2 2 2 140.94 156.04 3.94 o 3 2 2 23.91 38.35 2.13 o 4 2 2 113.78 122.36 3.51 o 5 2 2 0.18 5.10 4.97 o 6 2 2 74.49 84.06 2.78 o 7 2 2 144.53 131.03 4.16 o 8 2 2 529.28 475.27 11.78 o 9 2 2 420.87 389.90 10.05 o 10 2 2 68.27 58.11 3.59 o 11 2 2 70.34 54.45 4.09 o 12 2 2 63.52 61.68 4.43 o 13 2 2 16.99 8.12 11.54 o 14 2 2 112.16 122.27 5.42 o 15 2 2 0.82 -13.20 13.20 o 16 2 2 9.51 26.42 12.78 o -16 3 2 0.02 -2.82 13.69 o -15 3 2 198.36 232.73 6.61 o -14 3 2 3.91 18.25 10.35 o -13 3 2 0.41 0.00 11.26 o -12 3 2 90.45 89.81 4.36 o -11 3 2 0.78 4.83 8.49 o -10 3 2 115.16 119.34 4.33 o -9 3 2 109.59 112.21 4.08 o -8 3 2 15.24 19.21 7.77 o -7 3 2 48.75 54.94 2.99 o -6 3 2 334.55 323.00 7.38 o -5 3 2 10.35 8.81 6.04 o -4 3 2 28.04 28.20 2.45 o -3 3 2 240.35 258.57 5.90 o -2 3 2 1049.10 1089.17 18.70 o -1 3 2 8.06 8.47 5.40 o 0 3 2 817.65 886.79 17.24 o 1 3 2 198.07 174.64 4.83 o 2 3 2 149.04 138.95 3.54 o 3 3 2 125.44 130.61 3.74 o 4 3 2 0.03 3.15 6.53 o 5 3 2 653.15 657.86 12.97 o 6 3 2 125.52 121.18 3.91 o 7 3 2 265.20 276.25 6.44 o 8 3 2 556.44 574.04 12.46 o 9 3 2 61.73 56.77 3.81 o 10 3 2 125.50 117.32 4.70 o 11 3 2 19.09 12.23 4.18 o 12 3 2 231.08 224.13 6.71 o 13 3 2 65.94 78.47 4.97 o 14 3 2 10.81 17.04 11.09 o 15 3 2 7.14 21.89 12.85 o -14 4 2 2.58 -6.29 13.10 o -13 4 2 218.58 259.93 7.06 o -12 4 2 13.73 11.07 10.62 o -11 4 2 5.74 16.15 10.13 o -10 4 2 70.62 68.51 4.68 o -9 4 2 711.40 700.57 14.58 o -8 4 2 903.21 865.33 19.12 o -7 4 2 37.79 32.43 3.86 o -6 4 2 1137.66 1103.53 21.86 o -5 4 2 696.58 705.94 14.46 o -4 4 2 665.34 648.57 13.47 o -3 4 2 122.03 130.42 4.21 o -2 4 2 1072.02 1131.10 23.37 o -1 4 2 459.78 479.56 11.14 o 0 4 2 0.15 6.84 6.78 o 1 4 2 36.10 33.63 2.92 o 2 4 2 30.70 33.78 2.97 o 3 4 2 30.39 33.38 3.02 o 4 4 2 247.76 228.98 5.96 o 5 4 2 0.59 18.28 5.87 o 6 4 2 35.52 29.27 3.51 o 7 4 2 110.67 101.42 4.16 o 8 4 2 250.31 249.66 6.61 o 9 4 2 370.22 340.13 8.91 o 10 4 2 0.41 8.66 9.91 o 11 4 2 84.56 82.21 5.22 o 12 4 2 44.56 62.20 5.10 o 13 4 2 290.41 352.04 9.33 o -11 5 2 168.41 182.38 6.42 o -10 5 2 61.02 60.15 4.88 o -9 5 2 22.12 29.71 4.08 o -8 5 2 0.73 7.85 8.81 o -7 5 2 0.33 0.00 11.86 o -6 5 2 37.40 39.91 4.11 o -5 5 2 676.87 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