#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/11/2211196.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_2211196_Fobs loop_ _publ_author_name 'Sepassi, Kia' 'Nichol, Gary S.' 'Yalkowsky, Samuel H.' _publ_section_title ; The napsylate salt of carbendazim: 2-(methoxycarbonylamino)benzimidazolium naphthalene-1-sulfonate ; _journal_coeditor_code SJ2109 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o5172 _journal_page_last o5173 _journal_volume 62 _journal_year 2006 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 7.6961 _cell_length_b 14.7289 _cell_length_c 16.0608 _exptl_crystal_F_000 832.00 _reflns_d_resolution_high 0.7968 _[local]_cod_data_source_file sj2109Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ks06s in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 264.49 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -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 2 0 0 3874.07 3745.18 310.94 o 4 0 0 105.47 77.47 14.91 o 6 0 0 431.20 361.32 30.14 o 8 0 0 183.76 148.18 94.16 o 1 1 0 1964.03 2046.78 98.96 o 2 1 0 109.15 87.28 12.41 o 3 1 0 524.89 434.35 21.24 o 4 1 0 0.39 -2.18 8.23 o 5 1 0 340.43 303.92 18.40 o 6 1 0 116.86 108.58 15.61 o 7 1 0 1768.97 1707.86 69.68 o 8 1 0 7.78 -1.09 32.15 o 9 1 0 110.18 172.42 46.45 o 0 2 0 3060.89 3385.88 137.64 o 1 2 0 671.10 599.77 19.23 o 2 2 0 6042.83 5634.00 181.21 o 3 2 0 1167.88 1250.77 48.55 o 4 2 0 843.65 751.71 30.03 o 5 2 0 322.16 309.90 21.58 o 6 2 0 766.11 756.29 36.46 o 7 2 0 250.01 265.58 27.12 o 8 2 0 100.43 61.07 32.08 o 9 2 0 4.09 116.18 48.28 o 1 3 0 43.62 40.68 6.21 o 2 3 0 140.77 150.36 9.58 o 3 3 0 3.65 15.04 7.89 o 4 3 0 252.83 259.66 15.34 o 5 3 0 2368.23 2303.12 82.54 o 6 3 0 374.49 398.27 38.59 o 7 3 0 1106.06 1078.29 53.24 o 8 3 0 188.24 246.16 42.00 o 9 3 0 130.45 236.94 47.92 o 0 4 0 69955.22 80247.52 3078.29 o 1 4 0 2331.61 2321.30 67.24 o 2 4 0 165.71 128.89 10.49 o 3 4 0 333.20 351.47 15.85 o 4 4 0 51.93 71.14 11.16 o 5 4 0 362.32 401.10 29.63 o 6 4 0 331.31 307.53 22.88 o 7 4 0 88.65 86.54 22.76 o 8 4 0 167.01 230.30 32.00 o 9 4 0 2.63 30.86 54.39 o 1 5 0 585.78 513.72 19.27 o 2 5 0 3.96 3.45 7.29 o 3 5 0 574.54 632.12 24.81 o 4 5 0 639.77 692.02 34.81 o 5 5 0 2.85 25.26 14.57 o 6 5 0 19.31 28.13 16.75 o 7 5 0 1132.07 1164.68 57.32 o 8 5 0 9.61 36.57 28.31 o 9 5 0 0.42 160.54 63.08 o 0 6 0 12505.15 13128.54 511.01 o 1 6 0 82.85 83.20 9.42 o 2 6 0 580.60 501.06 20.45 o 3 6 0 62.03 42.50 9.84 o 4 6 0 13.79 18.73 13.08 o 5 6 0 0.00 37.64 17.39 o 6 6 0 104.64 104.80 23.95 o 7 6 0 798.12 840.79 53.15 o 8 6 0 34.94 56.65 32.75 o 9 6 0 3.11 37.35 61.74 o 1 7 0 804.64 820.32 29.31 o 2 7 0 25.76 40.52 9.81 o 3 7 0 67.46 43.61 14.56 o 4 7 0 45.57 59.04 14.03 o 5 7 0 681.31 690.95 36.67 o 6 7 0 598.38 526.07 44.55 o 7 7 0 895.93 844.32 54.28 o 8 7 0 84.23 131.56 36.98 o 0 8 0 117.58 145.38 18.11 o 1 8 0 20.96 27.98 9.44 o 2 8 0 628.55 586.68 24.02 o 3 8 0 45.79 27.04 12.22 o 4 8 0 497.88 472.88 28.36 o 5 8 0 866.49 833.11 42.33 o 6 8 0 820.32 739.59 48.43 o 7 8 0 274.86 282.82 35.93 o 8 8 0 126.48 155.98 45.88 o 1 9 0 921.69 935.67 33.83 o 2 9 0 57.97 35.30 12.24 o 3 9 0 78.76 69.10 15.26 o 4 9 0 251.81 293.41 23.85 o 5 9 0 863.10 776.04 47.93 o 6 9 0 39.44 47.87 27.58 o 7 9 0 634.29 688.83 51.95 o 8 9 0 30.07 40.47 43.36 o 0 10 0 377.80 388.04 28.53 o 1 10 0 292.05 317.04 19.84 o 2 10 0 199.99 206.47 19.36 o 3 10 0 164.89 180.31 24.10 o 4 10 0 636.97 655.25 36.63 o 5 10 0 1.55 22.93 24.79 o 6 10 0 139.71 129.53 29.78 o 7 10 0 117.60 105.19 35.99 o 8 10 0 53.03 144.41 49.35 o 1 11 0 431.86 434.67 25.03 o 2 11 0 230.92 281.28 23.08 o 3 11 0 152.11 151.49 27.89 o 4 11 0 56.25 79.62 24.81 o 5 11 0 34.50 35.24 27.79 o 6 11 0 5.63 6.73 34.28 o 7 11 0 324.84 357.39 68.02 o 0 12 0 10.48 11.79 24.20 o 1 12 0 41.66 34.69 24.91 o 2 12 0 140.87 181.89 21.21 o 3 12 0 119.28 126.01 21.11 o 4 12 0 18.73 -0.57 29.77 o 5 12 0 6.70 64.19 29.15 o 6 12 0 102.18 126.17 34.50 o 7 12 0 12.89 60.62 46.25 o 1 13 0 0.47 6.53 26.05 o 2 13 0 135.76 109.49 23.22 o 3 13 0 118.97 127.30 26.84 o 4 13 0 150.28 153.84 31.76 o 5 13 0 2.14 11.89 31.09 o 6 13 0 20.31 106.36 39.22 o 0 14 0 586.80 511.07 46.51 o 1 14 0 62.59 40.76 35.74 o 2 14 0 202.49 206.98 31.19 o 3 14 0 74.34 82.13 31.12 o 4 14 0 125.40 173.97 37.99 o 5 14 0 95.34 86.07 38.12 o 6 14 0 103.62 64.50 41.94 o 1 15 0 3.40 -24.09 24.09 o 2 15 0 46.62 75.13 26.67 o 3 15 0 164.23 119.57 34.98 o 4 15 0 6.64 99.69 48.62 o 5 15 0 5.34 -7.09 88.05 o 0 16 0 34.79 14.22 43.51 o 1 16 0 125.03 151.03 34.12 o 2 16 0 97.52 125.47 37.06 o 3 16 0 20.11 59.00 39.68 o 4 16 0 24.26 -16.37 39.15 o 1 17 0 1.56 28.50 32.48 o 2 17 0 47.45 63.83 38.64 o 3 17 0 45.97 113.95 41.70 o 0 18 0 30.58 8.07 55.06 o 1 18 0 45.41 94.47 46.75 o 2 18 0 19.52 42.22 85.79 o 1 0 1 3831.70 3739.74 103.28 o 2 0 1 285.63 272.96 17.22 o 3 0 1 171.67 203.48 19.69 o 4 0 1 259.94 253.99 16.60 o 5 0 1 679.48 641.52 29.16 o 6 0 1 7.50 15.98 14.16 o 7 0 1 489.66 519.49 36.04 o 8 0 1 1.12 -7.45 32.13 o 9 0 1 142.51 144.57 48.45 o -9 1 1 39.18 2.46 51.75 o -8 1 1 51.40 120.06 70.76 o -7 1 1 41.13 50.94 25.54 o -6 1 1 119.84 124.72 20.63 o -5 1 1 1129.92 1166.62 47.33 o -4 1 1 703.90 765.59 32.59 o -3 1 1 720.06 736.46 37.80 o -2 1 1 1317.96 1261.52 42.46 o -1 1 1 2404.94 2205.07 67.11 o 0 1 1 67.83 61.59 3.65 o 1 1 1 2409.07 2225.70 68.57 o 2 1 1 1320.45 1303.08 39.21 o 3 1 1 719.01 694.71 24.75 o 4 1 1 700.42 775.92 28.13 o 5 1 1 1126.77 1207.03 39.54 o 6 1 1 120.24 97.06 17.37 o 7 1 1 41.23 97.39 21.42 o 8 1 1 51.76 109.06 33.64 o 9 1 1 39.17 24.55 48.28 o -9 2 1 75.13 74.38 73.54 o -8 2 1 72.51 43.68 33.42 o -7 2 1 44.20 60.66 22.09 o -6 2 1 422.28 419.55 30.03 o -5 2 1 60.36 57.68 17.91 o -4 2 1 904.38 926.26 36.88 o -3 2 1 3004.88 2852.00 142.23 o -2 2 1 112.71 105.25 9.15 o -1 2 1 1586.64 1652.26 50.33 o 0 2 1 2010.03 1909.65 58.43 o 1 2 1 1592.26 1619.08 59.83 o 2 2 1 113.13 93.48 8.40 o 3 2 1 2992.04 2954.55 80.11 o 4 2 1 906.53 907.02 32.30 o 5 2 1 60.01 60.05 10.87 o 6 2 1 417.51 429.52 25.99 o 7 2 1 42.92 24.12 20.08 o 8 2 1 71.36 95.85 32.22 o 9 2 1 76.56 122.81 53.61 o -9 3 1 34.06 22.44 76.87 o -8 3 1 84.80 137.30 35.19 o -7 3 1 237.34 252.80 26.96 o -6 3 1 126.96 125.84 21.86 o -5 3 1 177.15 157.90 16.78 o -4 3 1 2248.07 2269.34 75.88 o -3 3 1 66.99 96.06 12.32 o -2 3 1 1039.82 1028.06 33.04 o -1 3 1 6036.71 6400.58 186.86 o 0 3 1 2072.80 2151.89 61.70 o 1 3 1 6063.59 6465.73 177.77 o 2 3 1 1044.49 1050.59 38.98 o 3 3 1 66.06 72.67 13.89 o 4 3 1 2243.21 2181.37 68.42 o 5 3 1 176.88 157.42 14.19 o 6 3 1 130.43 125.24 17.06 o 7 3 1 240.78 209.77 23.09 o 8 3 1 87.21 105.91 27.51 o 9 3 1 35.25 70.33 41.55 o -9 4 1 80.44 38.16 62.11 o -8 4 1 377.47 432.80 38.76 o -7 4 1 567.37 553.23 37.77 o -6 4 1 6.72 -11.34 16.68 o -5 4 1 618.81 621.06 29.89 o -4 4 1 195.42 179.44 14.74 o -3 4 1 483.33 493.56 21.43 o -2 4 1 275.01 316.32 16.09 o -1 4 1 9035.87 9675.24 281.39 o 0 4 1 10505.85 10949.83 300.15 o 1 4 1 9042.24 9722.48 282.13 o 2 4 1 281.39 364.06 15.74 o 3 4 1 484.01 445.13 23.63 o 4 4 1 198.55 173.41 13.51 o 5 4 1 612.68 626.65 30.12 o 6 4 1 6.77 -11.17 15.80 o 7 4 1 561.64 558.84 51.77 o 8 4 1 376.50 435.06 46.38 o 9 4 1 81.36 93.38 41.84 o -9 5 1 80.75 151.76 56.84 o -8 5 1 63.50 167.76 44.97 o -7 5 1 34.43 -16.81 22.38 o -6 5 1 567.96 560.08 32.92 o -5 5 1 315.07 328.95 20.11 o -4 5 1 170.48 186.72 14.87 o -3 5 1 1250.41 1268.87 45.53 o -2 5 1 576.82 614.23 22.20 o -1 5 1 242.58 215.66 12.13 o 0 5 1 1379.17 1331.47 43.58 o 1 5 1 244.41 234.23 12.23 o 2 5 1 576.06 585.07 22.79 o 3 5 1 1248.11 1302.93 54.56 o 4 5 1 177.35 174.98 26.77 o 5 5 1 322.12 318.39 23.94 o 6 5 1 565.07 562.70 31.68 o 7 5 1 32.85 15.76 22.73 o 8 5 1 61.91 41.87 33.43 o 9 5 1 80.32 137.22 56.87 o -9 6 1 242.79 342.17 85.88 o -8 6 1 226.15 181.22 35.88 o -7 6 1 1.33 40.59 23.70 o -6 6 1 445.15 361.64 29.56 o -5 6 1 95.11 110.62 17.10 o -4 6 1 56.76 31.87 13.04 o -3 6 1 1073.64 1173.50 44.91 o -2 6 1 1915.01 2040.25 60.71 o -1 6 1 404.45 479.21 19.21 o 0 6 1 130.45 170.60 11.07 o 1 6 1 409.43 506.31 20.03 o 2 6 1 1910.43 1953.69 61.29 o 3 6 1 1054.58 1118.42 39.66 o 4 6 1 53.08 14.25 13.45 o 5 6 1 93.62 97.59 17.79 o 6 6 1 444.62 415.74 29.68 o 7 6 1 0.87 7.56 28.84 o 8 6 1 229.22 284.55 37.94 o 9 6 1 245.84 239.33 46.99 o -8 7 1 36.55 60.11 74.38 o -7 7 1 6.91 -28.67 28.67 o -6 7 1 25.46 80.03 26.69 o -5 7 1 1069.88 1024.38 52.81 o -4 7 1 231.50 225.04 19.47 o -3 7 1 15.02 37.69 13.15 o -2 7 1 595.10 547.61 22.06 o -1 7 1 1258.20 1255.98 39.61 o 0 7 1 0.05 12.23 8.47 o 1 7 1 1264.00 1319.85 42.35 o 2 7 1 602.22 567.96 23.23 o 3 7 1 12.99 5.03 10.22 o 4 7 1 236.52 216.11 20.67 o 5 7 1 1061.91 964.42 55.39 o 6 7 1 22.99 -1.96 24.45 o 7 7 1 7.39 10.95 28.10 o 8 7 1 39.09 22.92 42.89 o -8 8 1 377.24 442.04 54.43 o -7 8 1 61.87 19.80 29.88 o -6 8 1 57.52 24.89 25.77 o -5 8 1 421.99 413.84 33.53 o -4 8 1 526.04 489.10 28.99 o -3 8 1 149.07 109.69 15.57 o -2 8 1 646.53 673.85 26.34 o -1 8 1 345.65 352.97 17.39 o 0 8 1 480.24 480.10 21.22 o 1 8 1 355.17 350.20 17.73 o 2 8 1 663.28 698.04 27.54 o 3 8 1 156.27 144.71 15.28 o 4 8 1 521.16 516.72 27.76 o 5 8 1 411.50 380.42 28.51 o 6 8 1 53.58 62.86 36.91 o 7 8 1 61.26 12.93 30.57 o 8 8 1 379.26 473.37 48.90 o -8 9 1 2.49 12.18 44.88 o -7 9 1 49.32 101.31 38.06 o -6 9 1 266.50 284.33 60.81 o -5 9 1 30.92 15.46 39.57 o -4 9 1 505.14 458.81 29.39 o -3 9 1 488.05 433.09 26.47 o -2 9 1 725.62 694.95 30.51 o -1 9 1 495.44 491.35 22.19 o 0 9 1 151.45 194.93 14.77 o 1 9 1 496.82 500.64 22.55 o 2 9 1 735.04 724.64 28.83 o 3 9 1 480.34 484.65 28.19 o 4 9 1 515.72 474.52 30.24 o 5 9 1 32.51 28.21 20.01 o 6 9 1 274.16 237.25 43.70 o 7 9 1 46.17 50.74 32.08 o 8 9 1 2.14 43.99 38.96 o -8 10 1 291.45 242.05 61.55 o -7 10 1 60.16 55.15 39.88 o -6 10 1 164.20 198.20 33.59 o -5 10 1 1107.50 1019.72 57.99 o -4 10 1 125.61 133.57 27.78 o -3 10 1 358.83 355.33 24.65 o -2 10 1 26.67 7.35 13.63 o -1 10 1 315.93 335.09 20.86 o 0 10 1 1812.31 1800.60 58.61 o 1 10 1 302.23 331.83 20.38 o 2 10 1 25.84 13.86 13.53 o 3 10 1 360.97 342.40 27.70 o 4 10 1 129.02 98.93 19.86 o 5 10 1 1121.40 1104.11 60.31 o 6 10 1 166.47 145.56 32.70 o 7 10 1 62.10 130.08 49.71 o 8 10 1 294.26 300.24 58.69 o -7 11 1 76.18 96.26 43.29 o -6 11 1 130.04 146.00 33.68 o -5 11 1 372.84 374.08 36.56 o -4 11 1 319.49 335.81 32.69 o -3 11 1 342.79 303.61 25.65 o -2 11 1 988.59 911.83 42.18 o -1 11 1 231.78 224.48 18.87 o 0 11 1 142.54 138.16 16.70 o 1 11 1 229.44 204.63 18.20 o 2 11 1 997.56 948.40 43.46 o 3 11 1 341.68 367.13 26.38 o 4 11 1 329.65 314.12 27.87 o 5 11 1 364.25 354.63 36.21 o 6 11 1 124.58 132.01 38.40 o 7 11 1 74.74 194.91 40.73 o -7 12 1 90.47 128.60 49.94 o -6 12 1 227.80 313.11 40.07 o -5 12 1 592.50 583.01 55.66 o -4 12 1 509.81 557.52 41.74 o -3 12 1 378.29 352.60 33.18 o -2 12 1 111.24 108.34 18.69 o -1 12 1 767.76 757.85 35.41 o 0 12 1 0.09 7.89 17.57 o 1 12 1 776.91 777.01 55.84 o 2 12 1 116.44 111.24 20.04 o 3 12 1 374.53 401.09 28.99 o 4 12 1 498.65 532.49 41.41 o 5 12 1 580.41 533.15 44.70 o 6 12 1 224.84 279.54 39.83 o 7 12 1 90.65 124.10 41.75 o -6 13 1 20.26 -5.16 42.83 o -5 13 1 71.36 67.13 32.42 o -4 13 1 306.55 302.62 36.05 o -3 13 1 347.97 339.33 34.36 o -2 13 1 283.59 226.00 44.62 o -1 13 1 660.93 692.43 41.49 o 0 13 1 75.47 98.85 20.57 o 1 13 1 663.35 673.18 41.49 o 2 13 1 287.90 309.10 28.05 o 3 13 1 343.14 287.51 29.91 o 4 13 1 309.98 356.81 47.86 o 5 13 1 72.17 88.58 34.56 o 6 13 1 21.92 120.04 37.47 o -6 14 1 36.63 106.58 50.10 o -5 14 1 436.21 480.66 46.95 o -4 14 1 277.57 338.66 36.90 o -3 14 1 83.63 182.96 45.46 o -2 14 1 282.01 308.06 36.90 o -1 14 1 191.25 227.60 27.44 o 0 14 1 91.56 81.27 21.60 o 1 14 1 181.66 165.83 26.38 o 2 14 1 287.51 267.86 29.81 o 3 14 1 88.72 55.32 25.30 o 4 14 1 281.57 280.81 41.40 o 5 14 1 439.58 507.93 46.74 o 6 14 1 37.04 41.33 38.95 o -5 15 1 23.83 32.35 42.51 o -4 15 1 117.00 154.14 39.57 o -3 15 1 23.48 77.51 35.68 o -2 15 1 462.23 386.81 40.81 o -1 15 1 35.67 71.04 26.38 o 0 15 1 22.21 61.25 25.47 o 1 15 1 35.70 76.88 25.95 o 2 15 1 464.61 419.10 36.09 o 3 15 1 26.31 64.82 61.69 o 4 15 1 122.39 28.27 44.62 o 5 15 1 21.31 100.28 42.68 o -4 16 1 10.01 4.44 39.91 o -3 16 1 84.26 38.43 38.31 o -2 16 1 33.01 48.44 34.98 o -1 16 1 109.83 143.21 28.63 o 0 16 1 72.94 72.03 32.44 o 1 16 1 110.28 26.16 28.85 o 2 16 1 29.80 53.25 34.50 o 3 16 1 79.50 36.99 60.69 o 4 16 1 9.08 12.88 42.40 o -3 17 1 69.51 120.40 43.70 o -2 17 1 20.64 13.82 44.62 o -1 17 1 499.56 516.00 53.60 o 0 17 1 20.11 17.50 34.49 o 1 17 1 503.80 526.40 47.29 o 2 17 1 22.97 71.01 38.38 o 3 17 1 67.64 117.74 44.78 o -1 18 1 81.75 165.40 46.72 o 0 18 1 27.39 70.68 40.78 o 1 18 1 79.37 146.58 39.32 o 0 0 2 2052.90 1995.44 79.17 o 1 0 2 772.38 773.27 30.75 o 2 0 2 333.12 318.85 13.96 o 3 0 2 6758.49 6133.76 270.94 o 4 0 2 0.04 0.17 8.53 o 5 0 2 927.86 982.89 41.92 o 6 0 2 853.69 848.80 38.88 o 7 0 2 73.55 81.76 26.61 o 8 0 2 11.12 52.72 33.39 o 9 0 2 219.98 228.68 60.08 o -9 1 2 5.32 126.86 55.74 o -8 1 2 376.49 433.95 56.41 o -7 1 2 321.32 330.12 34.53 o -6 1 2 2894.13 2716.12 110.49 o -5 1 2 74.64 77.24 16.02 o -4 1 2 586.01 533.01 27.25 o -3 1 2 1093.59 1203.21 43.05 o -2 1 2 3793.86 3670.66 132.74 o -1 1 2 840.28 821.39 28.02 o 0 1 2 3006.34 2744.18 153.43 o 1 1 2 832.70 793.15 50.37 o 2 1 2 3817.54 3527.12 95.08 o 3 1 2 1093.12 1175.47 37.68 o 4 1 2 583.11 506.22 20.45 o 5 1 2 72.71 78.71 11.24 o 6 1 2 2893.47 2913.49 82.83 o 7 1 2 321.82 335.76 31.39 o 8 1 2 388.54 415.80 42.16 o 9 1 2 5.53 16.92 55.50 o -9 2 2 27.92 52.78 52.54 o -8 2 2 33.91 66.02 45.38 o -7 2 2 105.65 140.40 25.07 o -6 2 2 755.44 706.87 40.59 o -5 2 2 696.94 766.06 37.51 o -4 2 2 198.36 232.28 19.92 o -3 2 2 809.28 792.55 30.71 o -2 2 2 34.91 30.93 6.75 o -1 2 2 40842.58 44491.13 1249.88 o 0 2 2 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