#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:33:29 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181252 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/30/2233068.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_2233068_Fobs loop_ _publ_author_name 'Arman, Hadi D.' 'Kaulgud, Trupta' 'Tiekink, Edward R. T.' _publ_section_title ; 2-Aminobenzoic acid--4-(pyridin-4-yldisulfanyl)pyridine (1/1) ; _journal_coeditor_code ZS2162 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3361 _journal_volume 67 _journal_year 2011 _space_group_IT_number 9 _symmetry_space_group_name_Hall 'C -2yc' _symmetry_space_group_name_H-M 'C 1 c 1' _cell_angle_alpha 90.000 _cell_angle_beta 103.218 _cell_angle_gamma 90.000 _cell_length_a 8.6360 _cell_length_b 12.7280 _cell_length_c 15.6880 _exptl_crystal_F_000 744.00 _reflns_d_resolution_high 0.7698 _cod_data_source_file zs2162Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' cd0119a' _shelx_refln_list_code 4 _shelx_f_calc_maximum 131.06 _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' 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 1 -20 929.18 1046.39 63.48 o 2 2 -20 41.85 30.34 5.21 o 3 3 -20 29.82 28.14 5.66 o -1 1 -19 9.30 14.92 7.28 o 1 1 -19 13.70 14.30 4.05 o 0 2 -19 167.51 149.93 13.53 o 2 2 -19 7.33 14.55 2.71 o -1 3 -19 399.55 381.17 17.91 o 1 3 -19 405.73 404.27 29.68 o 3 3 -19 23.44 19.84 4.49 o 0 4 -19 413.22 449.27 29.00 o 2 4 -19 192.29 182.09 17.61 o 4 4 -19 395.20 441.33 27.41 o 1 5 -19 153.73 128.52 14.41 o 3 5 -19 54.23 66.17 10.31 o -2 0 -18 322.95 335.88 26.22 o 0 0 -18 580.19 606.10 38.30 o 2 0 -18 131.44 114.65 11.88 o -1 1 -18 968.85 1059.20 30.24 o 1 1 -18 224.90 252.49 8.34 o 3 1 -18 504.96 462.69 29.45 o -2 2 -18 417.23 406.48 22.06 o 0 2 -18 780.48 828.34 36.66 o 2 2 -18 100.90 97.75 12.10 o 4 2 -18 545.13 585.23 36.23 o -1 3 -18 601.51 622.25 21.66 o 1 3 -18 59.10 52.81 11.04 o 3 3 -18 1023.15 1073.67 66.08 o -2 4 -18 90.28 97.37 9.93 o 0 4 -18 117.91 112.31 13.24 o 2 4 -18 344.91 327.67 13.48 o 4 4 -18 1171.39 1243.92 168.36 o -1 5 -18 750.06 766.99 40.23 o 1 5 -18 457.13 481.00 20.09 o 3 5 -18 12.26 8.37 2.37 o 5 5 -18 149.80 130.35 10.21 o 0 6 -18 12.76 7.04 2.28 o 2 6 -18 148.54 165.48 16.16 o 4 6 -18 230.97 276.64 24.82 o 1 7 -18 313.12 329.95 24.53 o 3 7 -18 155.59 154.25 9.62 o -3 1 -17 24.71 31.55 13.27 o -1 1 -17 48.08 48.16 4.52 o 1 1 -17 52.36 47.29 7.13 o 3 1 -17 341.72 309.48 13.52 o -2 2 -17 75.24 84.09 7.56 o 0 2 -17 138.42 132.32 8.12 o 2 2 -17 348.09 360.88 14.40 o 4 2 -17 798.27 818.47 37.30 o -3 3 -17 179.96 173.12 11.39 o -1 3 -17 462.88 459.95 25.27 o 1 3 -17 362.78 362.97 15.19 o 3 3 -17 308.32 298.73 23.26 o 5 3 -17 60.72 51.39 5.64 o -2 4 -17 8.55 18.54 6.72 o 0 4 -17 30.73 19.89 10.09 o 2 4 -17 716.24 705.59 33.12 o 4 4 -17 1364.20 1362.29 84.51 o 6 4 -17 216.97 190.46 15.73 o -1 5 -17 170.20 151.48 13.62 o 1 5 -17 222.09 258.60 21.82 o 3 5 -17 1048.45 1119.09 69.08 o 5 5 -17 403.39 411.37 32.00 o 7 5 -17 20.59 12.39 2.67 o -2 6 -17 657.64 663.97 30.74 o 0 6 -17 496.59 493.79 17.55 o 2 6 -17 137.11 124.25 9.62 o 4 6 -17 672.47 678.49 34.19 o 6 6 -17 36.32 22.53 5.46 o -1 7 -17 718.95 742.78 32.67 o 1 7 -17 80.77 78.30 8.13 o 3 7 -17 729.64 753.23 30.42 o 5 7 -17 589.54 595.67 47.77 o 0 8 -17 586.28 610.16 38.51 o 2 8 -17 28.36 18.26 3.13 o 4 8 -17 710.80 689.91 56.30 o 3 9 -17 394.88 431.40 28.08 o -4 0 -16 149.80 159.59 13.92 o -2 0 -16 822.94 870.40 41.09 o 0 0 -16 407.90 443.53 22.03 o 2 0 -16 2541.75 2849.03 150.11 o 4 0 -16 1579.89 1571.79 72.01 o -3 1 -16 679.76 748.30 35.14 o -1 1 -16 692.96 708.09 23.77 o 1 1 -16 241.72 212.91 10.23 o 3 1 -16 596.57 583.21 19.51 o 5 1 -16 402.89 384.95 21.16 o -4 2 -16 207.98 214.05 14.78 o -2 2 -16 1361.40 1424.35 56.50 o 0 2 -16 496.13 505.66 39.17 o 2 2 -16 82.95 77.66 7.83 o 4 2 -16 673.62 714.14 33.36 o -3 3 -16 302.76 311.00 21.18 o -1 3 -16 416.79 455.55 20.96 o 1 3 -16 129.07 130.21 22.54 o 3 3 -16 1335.88 1371.80 64.38 o 5 3 -16 374.41 372.33 21.06 o -4 4 -16 16.21 25.28 5.41 o -2 4 -16 528.70 575.41 31.68 o 0 4 -16 152.23 132.49 14.25 o 2 4 -16 314.59 286.32 17.63 o 4 4 -16 409.13 442.26 24.33 o 6 4 -16 140.78 118.93 9.93 o -3 5 -16 85.03 100.27 8.48 o -1 5 -16 351.24 357.97 16.88 o 1 5 -16 113.51 99.97 13.86 o 3 5 -16 433.23 432.78 28.93 o 5 5 -16 109.82 96.98 14.92 o 7 5 -16 248.26 243.04 18.40 o -2 6 -16 27.04 18.97 8.18 o 0 6 -16 112.18 109.19 10.67 o 2 6 -16 398.88 410.37 20.54 o 4 6 -16 300.92 327.30 20.70 o 6 6 -16 82.57 64.81 9.28 o -1 7 -16 21.51 24.63 3.51 o 1 7 -16 141.97 136.14 17.83 o 3 7 -16 452.45 391.39 25.98 o 5 7 -16 94.05 80.14 10.79 o -2 8 -16 58.66 55.90 7.17 o 0 8 -16 8.25 4.64 2.78 o 2 8 -16 8.19 5.95 3.64 o 4 8 -16 63.59 49.89 4.92 o 6 8 -16 222.88 233.83 16.32 o -1 9 -16 5.56 6.06 2.73 o 1 9 -16 126.07 124.25 13.46 o 3 9 -16 36.35 36.21 4.63 o 5 9 -16 111.34 116.31 23.26 o 2 10 -16 208.41 249.33 14.74 o -5 1 -15 37.85 34.78 5.75 o -3 1 -15 183.71 174.83 17.88 o -1 1 -15 6.78 8.32 2.83 o 1 1 -15 387.39 368.11 14.08 o 3 1 -15 286.39 244.52 9.25 o 5 1 -15 7.67 7.52 1.47 o -4 2 -15 6.82 17.42 4.89 o -2 2 -15 50.53 46.87 4.89 o 0 2 -15 653.23 695.59 23.48 o 2 2 -15 1082.16 1022.96 39.63 o 4 2 -15 58.44 53.72 7.78 o -5 3 -15 34.09 42.57 6.66 o -3 3 -15 403.51 438.48 40.53 o -1 3 -15 32.36 33.68 3.92 o 1 3 -15 885.56 905.78 33.38 o 3 3 -15 411.08 389.56 21.29 o 5 3 -15 137.55 128.78 12.62 o -4 4 -15 72.73 60.37 4.81 o -2 4 -15 732.81 756.87 25.65 o 0 4 -15 192.37 186.25 10.66 o 2 4 -15 1044.97 984.82 24.70 o 4 4 -15 442.03 423.58 23.54 o 6 4 -15 239.81 213.85 16.26 o -3 5 -15 602.10 563.97 25.80 o -1 5 -15 661.33 639.19 21.51 o 1 5 -15 313.65 298.42 13.76 o 3 5 -15 647.84 612.64 29.29 o 5 5 -15 7.07 8.33 1.25 o 7 5 -15 327.97 304.59 11.90 o -4 6 -15 38.75 38.75 6.12 o -2 6 -15 314.29 305.69 15.00 o 0 6 -15 9.85 12.10 3.31 o 2 6 -15 534.61 508.63 26.67 o 4 6 -15 322.13 347.51 24.14 o 6 6 -15 208.27 196.85 13.58 o -3 7 -15 251.70 251.23 23.20 o -1 7 -15 270.45 261.79 10.83 o 1 7 -15 410.74 396.70 17.43 o 3 7 -15 828.95 857.88 40.48 o 5 7 -15 81.83 76.75 8.29 o 7 7 -15 253.52 256.70 18.07 o -2 8 -15 164.28 155.48 19.28 o 0 8 -15 66.58 68.72 13.99 o 2 8 -15 1290.32 1369.52 63.76 o 4 8 -15 805.37 863.21 61.77 o 6 8 -15 126.57 127.85 16.34 o -1 9 -15 469.96 493.29 33.42 o 1 9 -15 64.43 49.70 6.49 o 3 9 -15 560.57 608.82 38.93 o 5 9 -15 91.06 99.28 12.81 o 0 10 -15 380.55 402.98 38.26 o 2 10 -15 534.10 587.97 24.47 o 4 10 -15 300.18 322.86 24.82 o 1 11 -15 127.94 147.11 11.63 o 3 11 -15 414.29 494.66 50.98 o -6 0 -14 56.23 53.01 10.69 o -4 0 -14 788.86 748.46 44.19 o -2 0 -14 1567.54 1484.38 52.06 o 0 0 -14 2490.45 2999.58 87.04 o 2 0 -14 9960.12 10605.53 502.53 o 4 0 -14 3132.95 3134.76 87.18 o -5 1 -14 466.02 557.23 25.65 o -3 1 -14 2011.11 2053.70 68.03 o -1 1 -14 1930.79 2012.89 48.98 o 1 1 -14 265.64 258.77 11.43 o 3 1 -14 1283.73 1175.66 33.04 o 5 1 -14 1061.96 1088.22 36.77 o -6 2 -14 47.33 33.90 5.62 o -4 2 -14 177.41 194.68 12.28 o -2 2 -14 230.11 239.66 16.41 o 0 2 -14 155.02 141.94 10.95 o 2 2 -14 2777.12 2661.42 69.46 o 4 2 -14 1186.23 1174.89 40.02 o -5 3 -14 46.48 56.51 5.82 o -3 3 -14 549.75 582.65 34.20 o -1 3 -14 663.18 675.48 18.30 o 1 3 -14 703.23 695.30 20.53 o 3 3 -14 1158.96 1085.79 31.60 o 5 3 -14 11.52 8.01 1.36 o -4 4 -14 826.28 849.25 38.30 o -2 4 -14 1045.23 1035.85 35.87 o 0 4 -14 48.20 39.94 3.63 o 2 4 -14 420.20 393.15 14.64 o 4 4 -14 212.38 213.23 22.09 o 6 4 -14 377.55 387.46 23.22 o -5 5 -14 142.21 149.95 9.37 o -3 5 -14 120.91 109.46 14.25 o -1 5 -14 143.96 120.35 8.93 o 1 5 -14 1306.12 1238.35 31.90 o 3 5 -14 1209.77 1160.46 41.16 o 5 5 -14 267.76 235.89 23.48 o -4 6 -14 621.66 661.27 19.52 o -2 6 -14 662.23 663.45 26.22 o 0 6 -14 188.47 156.25 13.62 o 2 6 -14 100.78 73.96 7.22 o 4 6 -14 248.86 251.46 17.85 o 6 6 -14 538.38 539.28 34.69 o -3 7 -14 184.88 213.00 24.65 o -1 7 -14 15.91 18.39 3.93 o 1 7 -14 97.37 71.06 12.48 o 3 7 -14 191.67 179.40 12.29 o 5 7 -14 300.95 279.62 23.79 o 7 7 -14 78.38 76.53 11.16 o -4 8 -14 44.73 47.83 9.86 o -2 8 -14 11.90 13.77 3.78 o 0 8 -14 145.10 125.04 18.03 o 2 8 -14 90.15 75.46 11.52 o 4 8 -14 9.18 6.98 2.30 o 6 8 -14 81.02 81.53 8.86 o -3 9 -14 127.86 129.75 17.43 o -1 9 -14 141.44 158.42 19.51 o 1 9 -14 246.52 262.05 29.58 o 3 9 -14 56.58 60.74 7.43 o 5 9 -14 8.00 6.40 1.92 o 7 9 -14 39.27 31.20 6.94 o -2 10 -14 28.85 37.92 8.35 o 0 10 -14 232.01 260.96 26.67 o 2 10 -14 78.41 71.30 6.26 o 4 10 -14 196.38 228.34 18.84 o 6 10 -14 62.15 77.57 10.19 o -1 11 -14 308.46 321.26 28.08 o 1 11 -14 291.03 295.99 43.65 o 3 11 -14 88.92 101.12 9.46 o 2 12 -14 153.42 180.41 17.95 o -5 1 -13 324.64 281.75 9.76 o -3 1 -13 821.24 817.16 25.63 o -1 1 -13 448.22 429.43 15.51 o 1 1 -13 587.43 574.80 13.78 o 3 1 -13 157.78 139.31 6.04 o 5 1 -13 494.30 494.72 20.21 o -6 2 -13 68.92 73.96 12.33 o -4 2 -13 7.75 6.38 4.75 o -2 2 -13 129.64 150.31 20.36 o 0 2 -13 1910.71 1913.15 59.55 o 2 2 -13 2401.48 2184.50 30.18 o 4 2 -13 1058.64 1089.72 32.59 o -5 3 -13 329.30 355.94 19.07 o -3 3 -13 572.08 544.61 21.49 o -1 3 -13 270.61 243.29 16.81 o 1 3 -13 188.29 167.29 7.41 o 3 3 -13 251.12 187.83 9.97 o 5 3 -13 124.64 111.94 10.43 o -6 4 -13 133.63 109.21 8.68 o -4 4 -13 630.75 704.54 34.25 o -2 4 -13 99.65 95.74 7.21 o 0 4 -13 27.66 19.67 4.66 o 2 4 -13 149.46 130.81 12.47 o 4 4 -13 384.91 379.02 16.20 o 6 4 -13 1002.16 1032.73 48.65 o -5 5 -13 204.81 206.44 13.22 o -3 5 -13 355.15 383.75 20.56 o -1 5 -13 797.62 782.72 21.01 o 1 5 -13 1285.90 1224.47 25.94 o 3 5 -13 288.62 246.63 13.19 o 5 5 -13 236.87 237.97 17.71 o -4 6 -13 400.36 366.15 25.23 o -2 6 -13 18.31 13.21 2.90 o 0 6 -13 1254.50 1287.46 31.84 o 2 6 -13 1417.29 1472.31 38.98 o 4 6 -13 264.22 272.65 19.85 o 6 6 -13 919.93 929.04 42.19 o -5 7 -13 115.58 101.04 10.77 o -3 7 -13 968.22 1002.15 46.99 o -1 7 -13 25.61 39.20 5.56 o 1 7 -13 756.28 731.61 20.25 o 3 7 -13 234.95 214.82 20.01 o 5 7 -13 343.80 342.25 21.46 o 7 7 -13 762.52 886.08 55.01 o -4 8 -13 629.89 642.58 48.84 o -2 8 -13 845.64 805.69 38.26 o 0 8 -13 18.95 22.89 3.70 o 2 8 -13 396.39 427.14 24.18 o 4 8 -13 221.79 191.23 21.90 o 6 8 -13 1028.86 1094.84 68.93 o -3 9 -13 95.14 100.87 15.31 o -1 9 -13 362.41 394.09 36.23 o 1 9 -13 1617.55 1605.03 74.07 o 3 9 -13 738.10 713.40 34.56 o 5 9 -13 5.03 6.57 2.39 o 7 9 -13 141.34 135.19 18.17 o -2 10 -13 77.91 84.26 10.19 o 0 10 -13 789.18 798.78 50.53 o 2 10 -13 534.82 531.94 26.28 o 4 10 -13 5.22 9.00 2.73 o 6 10 -13 406.77 486.53 21.48 o -1 11 -13 25.18 6.53 3.01 o 1 11 -13 507.34 519.27 33.55 o 3 11 -13 483.65 569.57 29.98 o 5 11 -13 80.04 78.04 10.63 o 0 12 -13 38.87 34.43 7.94 o 2 12 -13 196.00 198.41 12.99 o 4 12 -13 93.88 98.07 11.24 o -6 0 -12 170.46 166.55 10.41 o -4 0 -12 1221.00 1259.64 45.63 o -2 0 -12 291.80 408.27 32.19 o 0 0 -12 3962.83 4107.18 77.21 o 2 0 -12 2654.12 2702.55 50.12 o 4 0 -12 888.26 901.96 28.38 o -7 1 -12 225.55 201.46 10.99 o -5 1 -12 1617.16 1567.93 50.95 o -3 1 -12 2330.88 2359.90 49.27 o -1 1 -12 897.06 897.74 22.37 o 1 1 -12 4124.64 4212.75 55.56 o 3 1 -12 319.17 274.46 11.67 o 5 1 -12 1022.58 990.67 29.25 o -6 2 -12 306.53 301.49 22.54 o -4 2 -12 1045.66 985.64 36.84 o -2 2 -12 847.18 801.61 26.32 o 0 2 -12 6925.98 7151.67 238.30 o 2 2 -12 5075.15 4821.28 160.75 o 4 2 -12 152.63 152.45 12.74 o -7 3 -12 10.51 6.16 5.56 o -5 3 -12 820.74 821.16 27.77 o -3 3 -12 1730.39 1739.49 51.34 o -1 3 -12 104.17 117.94 10.61 o 1 3 -12 1375.32 1286.87 20.05 o 3 3 -12 17.12 16.92 2.75 o 5 3 -12 1260.48 1308.00 38.47 o -6 4 -12 132.01 140.78 12.57 o -4 4 -12 530.41 526.81 20.39 o -2 4 -12 550.84 507.55 15.78 o 0 4 -12 222.70 225.02 10.10 o 2 4 -12 533.92 492.04 18.48 o 4 4 -12 101.13 89.58 9.91 o 6 4 -12 799.57 786.22 27.72 o -5 5 -12 220.83 242.76 18.86 o -3 5 -12 35.09 31.58 6.40 o -1 5 -12 132.35 155.27 21.73 o 1 5 -12 961.68 905.75 22.76 o 3 5 -12 530.57 460.73 19.71 o 5 5 -12 149.71 172.33 14.66 o -6 6 -12 2.99 7.58 4.92 o -4 6 -12 167.79 167.31 11.84 o -2 6 -12 587.98 578.24 34.21 o 0 6 -12 464.12 382.32 27.05 o 2 6 -12 886.02 835.97 23.74 o 4 6 -12 69.39 53.86 7.66 o 6 6 -12 384.28 337.91 20.42 o -5 7 -12 147.77 166.82 17.95 o -3 7 -12 553.98 627.51 50.22 o -1 7 -12 355.12 337.76 24.14 o 1 7 -12 130.49 73.16 11.69 o 3 7 -12 418.46 365.06 25.23 o 5 7 -12 475.89 495.45 24.61 o 7 7 -12 137.29 144.61 17.15 o -4 8 -12 86.81 68.78 8.86 o -2 8 -12 466.64 512.21 39.95 o 0 8 -12 444.02 401.78 25.74 o 2 8 -12 90.04 101.84 11.80 o 4 8 -12 80.92 93.16 10.07 o 6 8 -12 22.59 20.66 2.73 o -5 9 -12 60.43 64.04 8.77 o -3 9 -12 77.86 80.04 11.52 o -1 9 -12 524.84 496.54 24.44 o 1 9 -12 75.31 60.27 6.81 o 3 9 -12 747.55 772.34 37.46 o 5 9 -12 213.88 257.93 18.96 o 7 9 -12 13.86 20.31 3.03 o -4 10 -12 33.58 39.35 7.30 o -2 10 -12 329.03 339.09 32.02 o 0 10 -12 252.71 263.64 25.60 o 2 10 -12 746.27 735.32 48.19 o 4 10 -12 878.24 1000.96 59.59 o 6 10 -12 111.72 133.52 15.15 o -3 11 -12 178.80 166.02 18.32 o -1 11 -12 563.49 632.92 56.50 o 1 11 -12 39.30 31.64 4.20 o 3 11 -12 267.25 261.95 25.80 o 5 11 -12 195.89 222.30 24.95 o -2 12 -12 333.53 359.63 28.83 o 0 12 -12 184.91 209.14 19.69 o 2 12 -12 57.14 64.63 8.25 o 4 12 -12 33.46 24.53 3.68 o 1 13 -12 430.13 487.18 31.68 o 3 13 -12 198.12 228.09 14.90 o -7 1 -11 168.67 164.60 16.58 o -5 1 -11 323.39 317.60 15.58 o -3 1 -11 679.15 663.07 20.37 o -1 1 -11 1234.17 1262.16 50.37 o 1 1 -11 1082.57 1068.36 68.52 o 3 1 -11 744.76 759.18 19.51 o 5 1 -11 1064.71 1103.47 20.94 o -6 2 -11 250.73 240.64 33.94 o -4 2 -11 213.63 195.89 33.24 o -2 2 -11 450.19 498.13 23.45 o 0 2 -11 2528.14 2522.71 103.98 o 2 2 -11 2237.30 2191.19 36.78 o 4 2 -11 1486.23 1558.68 29.96 o -7 3 -11 91.45 97.60 13.01 o -5 3 -11 496.60 498.40 20.32 o -3 3 -11 864.72 915.19 25.26 o -1 3 -11 117.22 94.95 7.27 o 1 3 -11 678.95 652.92 22.16 o 3 3 -11 134.41 150.15 9.89 o 5 3 -11 649.15 655.38 26.46 o -6 4 -11 94.11 89.94 6.61 o -4 4 -11 412.73 401.09 24.86 o -2 4 -11 584.90 540.63 24.06 o 0 4 -11 362.49 311.14 47.48 o 2 4 -11 571.09 521.38 12.22 o 4 4 -11 289.53 284.57 17.61 o 6 4 -11 718.21 698.09 26.24 o -7 5 -11 24.70 20.85 7.28 o -5 5 -11 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