#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:18:13 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180846 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/77/2017795.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2017795_Fobs loop_ _publ_author_name 'Brito, Iv\'an' 'Albanez, Joselyn' 'Bolte, Michael' 'C\'ardenas, Alejandro' _publ_section_title ; S-(4-Nitrophenyl) 4-nitrobenzenethiosulfonate ; _journal_coeditor_code EG3053 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o466 _journal_page_last o468 _journal_volume 66 _journal_year 2010 _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 5.2585 _cell_length_b 6.0483 _cell_length_c 42.1330 _exptl_crystal_F_000 696.00 _reflns_d_resolution_high 0.8310 _cod_data_source_file eg3053Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ib15 in P 212121' _shelx_refln_list_code 4 _shelx_f_calc_maximum 136.09 _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 2819.38 3563.99 101.16 o 4 0 0 606.44 603.70 30.06 o 6 0 0 24.71 43.33 28.94 o 1 1 0 805.15 780.24 75.09 o 2 1 0 901.29 1008.63 26.83 o 3 1 0 0.59 27.81 13.05 o 4 1 0 535.85 557.44 24.11 o 5 1 0 540.32 642.36 45.24 o 6 1 0 0.04 3.11 15.68 o 0 2 0 491.53 409.19 28.16 o 1 2 0 317.60 354.50 22.03 o 2 2 0 402.74 376.98 61.11 o 3 2 0 113.64 115.49 16.15 o 4 2 0 5.48 3.09 11.81 o 5 2 0 61.42 112.60 56.09 o 6 2 0 28.99 30.48 15.00 o 1 3 0 55.20 33.51 14.58 o 2 3 0 14.58 -26.81 72.22 o 3 3 0 81.48 67.87 23.70 o 4 3 0 15.82 5.80 25.55 o 5 3 0 7.32 7.43 18.82 o 0 4 0 530.63 735.70 42.96 o 1 4 0 45.88 68.49 23.99 o 2 4 0 1842.89 1934.85 49.64 o 3 4 0 220.28 223.72 36.41 o 4 4 0 9.61 19.60 27.67 o 5 4 0 16.21 18.78 18.57 o 1 5 0 28.30 124.07 20.02 o 2 5 0 7.80 14.65 30.84 o 3 5 0 52.03 52.62 21.82 o 4 5 0 8.47 13.63 37.58 o 0 6 0 159.65 199.28 34.27 o 1 6 0 68.27 79.90 21.61 o 2 6 0 42.00 54.04 14.80 o 3 6 0 8.00 20.50 31.82 o 1 7 0 52.97 63.47 22.36 o 1 0 1 3875.40 3817.05 101.18 o 2 0 1 2.12 18.05 16.10 o 3 0 1 172.69 264.99 18.31 o 4 0 1 104.61 124.59 17.34 o 5 0 1 4.06 28.30 17.30 o 6 0 1 34.81 54.32 19.50 o -6 1 1 23.68 23.81 16.26 o -5 1 1 185.75 172.01 21.84 o -4 1 1 431.53 483.99 23.00 o -3 1 1 427.98 430.49 28.80 o -2 1 1 267.40 319.56 25.47 o -1 1 1 2106.68 2385.12 52.26 o 0 1 1 675.24 518.62 33.74 o 1 1 1 2078.80 2249.72 194.91 o 2 1 1 268.12 328.87 17.88 o 3 1 1 423.19 456.30 19.25 o 4 1 1 434.58 488.52 23.15 o 5 1 1 188.65 272.57 45.37 o 6 1 1 23.30 37.81 26.20 o -6 2 1 96.73 100.17 18.23 o -5 2 1 172.88 201.19 22.97 o -4 2 1 227.11 246.04 48.49 o -3 2 1 390.86 330.31 27.84 o -2 2 1 348.98 315.23 26.88 o -1 2 1 893.90 867.10 48.48 o 0 2 1 226.42 184.97 31.01 o 1 2 1 871.30 699.10 60.50 o 2 2 1 327.64 314.47 19.46 o 3 2 1 400.31 362.06 23.11 o 4 2 1 224.86 239.45 19.05 o 5 2 1 170.25 196.85 24.28 o 6 2 1 98.18 32.63 44.63 o -5 3 1 12.06 14.90 15.39 o -4 3 1 158.55 119.80 28.96 o -3 3 1 408.72 392.85 66.52 o -2 3 1 1379.89 1378.15 146.86 o -1 3 1 306.33 323.25 75.90 o 0 3 1 860.30 912.49 101.19 o 1 3 1 316.28 281.56 19.25 o 2 3 1 1390.93 1393.69 42.13 o 3 3 1 406.05 459.33 70.58 o 4 3 1 160.09 184.28 69.63 o 5 3 1 12.05 31.37 28.38 o -5 4 1 2.82 10.64 18.48 o -4 4 1 49.14 55.63 28.67 o -3 4 1 178.21 198.99 67.56 o -2 4 1 85.56 120.22 37.35 o -1 4 1 119.96 64.48 26.73 o 0 4 1 170.40 212.34 27.95 o 1 4 1 117.51 89.35 25.57 o 2 4 1 87.48 160.58 50.18 o 3 4 1 174.28 141.79 107.36 o 4 4 1 48.16 44.53 28.80 o 5 4 1 2.74 1.21 18.15 o -4 5 1 0.49 1.80 37.32 o -3 5 1 199.17 204.40 26.08 o -2 5 1 857.40 982.95 57.80 o -1 5 1 494.27 556.99 36.54 o 0 5 1 27.18 51.77 19.35 o 1 5 1 499.17 464.96 52.17 o 2 5 1 843.29 989.94 60.72 o 3 5 1 190.75 163.98 21.85 o 4 5 1 0.51 9.46 39.49 o -3 6 1 34.13 13.79 31.82 o -2 6 1 92.12 75.89 15.00 o -1 6 1 251.60 283.25 24.48 o 0 6 1 35.31 63.74 22.39 o 1 6 1 250.83 254.38 23.93 o 2 6 1 93.46 76.82 14.85 o 3 6 1 32.70 28.22 34.85 o -1 7 1 86.78 107.78 26.19 o 0 7 1 208.53 217.61 27.82 o 1 7 1 87.76 88.45 21.99 o 1 0 2 13700.24 13348.95 1303.01 o 2 0 2 2927.80 3873.25 94.20 o 3 0 2 426.66 517.34 21.62 o 4 0 2 0.56 11.70 11.60 o 5 0 2 297.45 365.23 23.92 o 6 0 2 5.26 20.63 18.86 o -6 1 2 80.85 74.13 17.40 o -5 1 2 248.99 245.68 21.11 o -4 1 2 354.52 423.28 50.41 o -3 1 2 494.06 560.31 31.02 o -2 1 2 85.45 98.61 20.95 o -1 1 2 2313.75 2757.87 87.46 o 0 1 2 9.42 54.72 14.81 o 1 1 2 2342.16 2483.96 231.71 o 2 1 2 94.56 88.96 12.29 o 3 1 2 500.22 553.66 29.83 o 4 1 2 354.06 413.36 22.27 o 5 1 2 242.26 271.47 21.92 o 6 1 2 81.13 72.55 28.85 o -6 2 2 69.91 58.28 17.49 o -5 2 2 74.82 98.39 29.28 o -4 2 2 28.27 38.83 23.91 o -3 2 2 28.81 -7.42 23.24 o -2 2 2 3.91 7.56 14.22 o -1 2 2 48.43 60.45 16.17 o 0 2 2 5342.31 5452.95 153.03 o 1 2 2 45.95 52.25 15.96 o 2 2 2 3.63 11.65 14.54 o 3 2 2 26.66 32.31 15.66 o 4 2 2 29.42 39.80 13.40 o 5 2 2 79.13 96.35 20.79 o 6 2 2 69.53 57.68 25.17 o -5 3 2 91.34 97.17 21.23 o -4 3 2 274.33 246.49 31.92 o -3 3 2 869.80 866.96 45.19 o -2 3 2 689.07 685.43 192.66 o -1 3 2 2295.66 1761.91 51.30 o 0 3 2 1399.19 1668.85 143.22 o 1 3 2 2315.04 1749.16 56.96 o 2 3 2 680.35 682.65 120.11 o 3 3 2 868.86 785.66 28.84 o 4 3 2 279.91 288.59 42.78 o 5 3 2 91.57 83.45 19.95 o -5 4 2 16.30 3.50 18.95 o -4 4 2 36.37 43.33 34.87 o -3 4 2 1443.49 1404.62 157.88 o -2 4 2 36.36 25.10 16.33 o -1 4 2 819.66 733.10 24.63 o 0 4 2 220.53 289.37 22.94 o 1 4 2 830.14 740.14 39.04 o 2 4 2 36.11 28.21 17.23 o 3 4 2 1462.45 1705.77 51.66 o 4 4 2 34.70 36.06 12.94 o 5 4 2 15.83 12.13 14.98 o -4 5 2 107.30 83.24 33.88 o -3 5 2 12.67 21.15 20.78 o -2 5 2 125.43 241.75 41.90 o -1 5 2 41.58 136.48 67.52 o 0 5 2 214.47 201.48 18.52 o 1 5 2 45.96 117.96 51.45 o 2 5 2 129.06 197.61 35.21 o 3 5 2 14.77 12.71 35.99 o 4 5 2 104.95 99.54 15.15 o -3 6 2 110.28 180.38 51.95 o -2 6 2 11.35 23.09 13.67 o -1 6 2 43.60 67.14 30.13 o 0 6 2 124.79 123.68 23.12 o 1 6 2 43.38 41.76 19.00 o 2 6 2 11.51 17.30 14.67 o 3 6 2 110.01 101.98 39.32 o -1 7 2 99.47 121.82 23.82 o 0 7 2 167.21 180.63 24.21 o 1 7 2 99.89 87.92 18.93 o 1 0 3 991.32 1260.25 34.20 o 2 0 3 2786.72 3381.14 78.97 o 3 0 3 1060.28 1305.11 33.59 o 4 0 3 350.87 375.38 21.00 o 5 0 3 1.09 10.65 12.07 o 6 0 3 16.41 20.45 19.10 o -6 1 3 15.00 4.82 20.43 o -5 1 3 369.52 395.57 20.76 o -4 1 3 558.32 567.76 33.78 o -3 1 3 645.58 768.87 33.56 o -2 1 3 68.82 79.56 20.81 o -1 1 3 5805.88 7034.20 134.72 o 0 1 3 5165.24 4411.66 933.44 o 1 1 3 5813.00 6196.26 169.95 o 2 1 3 65.66 74.56 10.06 o 3 1 3 650.85 811.31 24.08 o 4 1 3 551.12 617.72 34.87 o 5 1 3 369.99 393.13 23.91 o 6 1 3 14.45 56.59 19.67 o -6 2 3 0.25 -6.56 20.74 o -5 2 3 102.03 137.77 19.27 o -4 2 3 38.59 7.38 24.71 o -3 2 3 1539.19 1462.49 50.81 o -2 2 3 385.14 369.79 19.62 o -1 2 3 1167.72 959.32 67.88 o 0 2 3 1581.93 1560.43 53.46 o 1 2 3 1176.35 874.84 29.89 o 2 2 3 398.57 451.20 22.06 o 3 2 3 1551.14 1611.93 82.76 o 4 2 3 38.15 62.07 17.13 o 5 2 3 105.82 154.62 28.74 o 6 2 3 0.17 -5.56 16.31 o -5 3 3 2.61 4.83 15.20 o -4 3 3 126.62 67.99 29.20 o -3 3 3 1245.05 1042.36 50.73 o -2 3 3 64.96 20.23 44.84 o -1 3 3 441.07 486.55 25.50 o 0 3 3 1791.60 1700.40 65.69 o 1 3 3 442.16 205.21 33.99 o 2 3 3 70.38 51.45 17.49 o 3 3 3 1232.18 1314.94 122.07 o 4 3 3 127.78 133.81 23.43 o 5 3 3 2.77 -3.09 18.88 o -5 4 3 32.15 36.06 18.77 o -4 4 3 11.05 32.23 29.00 o -3 4 3 54.72 30.41 36.46 o -2 4 3 106.20 141.87 19.88 o -1 4 3 469.96 527.33 109.80 o 0 4 3 480.20 526.94 25.64 o 1 4 3 469.25 337.36 31.90 o 2 4 3 104.51 121.07 26.61 o 3 4 3 50.31 58.40 20.83 o 4 4 3 11.27 15.58 15.50 o 5 4 3 32.67 23.07 15.35 o -4 5 3 0.08 -3.11 30.55 o -3 5 3 174.17 172.57 24.20 o -2 5 3 687.22 793.60 58.72 o -1 5 3 217.56 205.95 22.19 o 0 5 3 76.49 86.09 20.20 o 1 5 3 214.18 243.84 40.89 o 2 5 3 681.41 708.19 46.54 o 3 5 3 171.68 145.49 39.67 o 4 5 3 0.17 8.30 14.77 o -3 6 3 437.04 434.07 33.82 o -2 6 3 18.29 16.88 15.32 o -1 6 3 26.10 43.95 18.89 o 0 6 3 18.86 24.86 21.89 o 1 6 3 25.54 35.96 19.01 o 2 6 3 17.55 23.56 13.25 o 3 6 3 438.53 406.93 55.96 o -1 7 3 18.92 77.31 34.86 o 0 7 3 37.87 75.60 24.28 o 1 7 3 18.15 33.94 23.28 o 0 0 4 907.99 765.68 105.92 o 1 0 4 4469.16 4833.71 71.10 o 2 0 4 3.78 31.93 12.30 o 3 0 4 66.49 70.10 13.34 o 4 0 4 1352.61 1589.74 40.90 o 5 0 4 14.19 3.49 16.79 o 6 0 4 4.52 3.60 19.32 o -6 1 4 44.81 59.23 20.73 o 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54.82 17.36 o -5 4 4 35.15 16.10 31.25 o -4 4 4 17.37 13.65 27.45 o -3 4 4 100.42 107.32 27.04 o -2 4 4 2896.22 3263.71 157.32 o -1 4 4 667.09 621.22 55.85 o 0 4 4 36.82 88.74 23.94 o 1 4 4 678.53 681.17 36.28 o 2 4 4 2896.95 3198.45 95.24 o 3 4 4 100.88 118.64 22.48 o 4 4 4 16.10 14.29 14.83 o 5 4 4 37.39 20.41 15.57 o -4 5 4 24.20 38.50 29.90 o -3 5 4 208.43 173.33 30.10 o -2 5 4 125.23 210.60 69.89 o -1 5 4 425.74 445.30 37.41 o 0 5 4 2.68 60.57 45.24 o 1 5 4 413.97 381.34 19.72 o 2 5 4 124.39 173.63 32.07 o 3 5 4 206.78 211.20 34.87 o 4 5 4 23.01 33.26 17.57 o -3 6 4 8.65 122.19 25.96 o -2 6 4 83.74 67.95 15.88 o -1 6 4 85.65 94.71 21.91 o 0 6 4 5.61 59.52 75.08 o 1 6 4 85.48 97.62 20.81 o 2 6 4 88.06 88.27 30.31 o 3 6 4 8.49 143.24 42.33 o -1 7 4 67.96 61.98 23.83 o 0 7 4 44.85 31.54 23.70 o 1 7 4 70.75 78.12 22.75 o 1 0 5 398.06 430.56 21.77 o 2 0 5 49.83 64.33 10.82 o 3 0 5 1333.58 1580.25 48.03 o 4 0 5 818.52 927.66 31.00 o 5 0 5 86.89 125.75 49.02 o 6 0 5 48.99 62.49 16.69 o -6 1 5 12.30 16.84 19.65 o -5 1 5 80.17 96.14 14.35 o -4 1 5 451.91 435.74 19.46 o -3 1 5 1424.77 1640.44 48.09 o -2 1 5 2323.07 2723.10 64.15 o -1 1 5 1702.63 2068.13 57.82 o 0 1 5 14809.30 11029.20 382.08 o 1 1 5 1663.99 1931.90 122.58 o 2 1 5 2301.06 2740.61 50.47 o 3 1 5 1407.01 1489.57 48.82 o 4 1 5 450.24 536.85 23.00 o 5 1 5 78.47 83.24 22.09 o 6 1 5 12.00 8.50 19.84 o -6 2 5 194.84 175.77 23.48 o -5 2 5 5.11 13.49 17.56 o -4 2 5 708.85 662.23 38.59 o -3 2 5 462.19 382.73 23.30 o -2 2 5 1935.30 1947.77 55.49 o -1 2 5 648.06 443.42 192.09 o 0 2 5 2694.07 1906.24 36.04 o 1 2 5 647.31 590.74 30.62 o 2 2 5 1988.08 2023.41 40.44 o 3 2 5 473.09 549.68 17.86 o 4 2 5 717.05 888.84 88.76 o 5 2 5 4.68 15.45 14.98 o 6 2 5 191.05 202.45 32.28 o -5 3 5 38.39 35.34 14.91 o -4 3 5 144.07 123.62 29.08 o -3 3 5 37.22 24.95 20.29 o -2 3 5 212.80 167.05 19.65 o -1 3 5 944.02 866.95 57.80 o 0 3 5 9.54 66.24 21.87 o 1 3 5 942.73 660.29 29.21 o 2 3 5 212.61 192.91 22.44 o 3 3 5 35.01 45.23 21.65 o 4 3 5 144.09 136.98 19.50 o 5 3 5 38.98 33.15 15.82 o -5 4 5 11.42 26.36 32.33 o -4 4 5 40.50 48.15 29.35 o -3 4 5 118.97 103.00 26.90 o -2 4 5 99.03 755.62 363.55 o -1 4 5 95.93 198.58 97.81 o 0 4 5 8.35 95.88 76.56 o 1 4 5 95.95 126.24 28.02 o 3 4 5 118.30 109.80 20.43 o 4 4 5 38.22 35.19 12.83 o 5 4 5 11.27 -0.24 16.48 o -4 5 5 33.95 45.19 30.59 o -3 5 5 16.79 3.86 26.04 o -2 5 5 414.41 391.76 17.04 o -1 5 5 460.84 533.71 75.64 o 0 5 5 386.28 522.20 28.23 o 1 5 5 455.65 424.50 33.78 o 2 5 5 424.13 426.75 36.77 o 3 5 5 15.72 14.72 29.25 o 4 5 5 34.66 32.15 18.43 o -3 6 5 31.72 62.37 24.50 o -2 6 5 12.40 23.24 15.76 o -1 6 5 91.24 84.06 20.34 o 0 6 5 507.65 584.31 42.60 o 1 6 5 93.36 86.15 19.20 o 2 6 5 13.66 54.12 36.56 o 3 6 5 32.64 11.75 31.51 o -1 7 5 27.33 29.48 17.98 o 0 7 5 45.10 55.98 23.58 o 1 7 5 25.85 36.72 23.18 o 0 0 6 209.14 118.37 19.83 o 1 0 6 4468.44 4157.33 759.84 o 2 0 6 177.89 208.13 16.13 o 3 0 6 170.31 189.13 25.63 o 4 0 6 0.60 7.22 13.21 o 5 0 6 492.76 556.70 26.65 o 6 0 6 6.12 7.54 16.00 o -6 1 6 42.02 63.42 20.26 o -5 1 6 66.50 105.30 28.65 o -4 1 6 118.17 96.93 19.19 o -3 1 6 250.19 271.78 24.93 o -2 1 6 252.60 291.31 24.83 o -1 1 6 1768.88 1345.22 41.75 o 0 1 6 6836.89 6186.89 343.24 o 1 1 6 1761.28 1903.23 98.53 o 2 1 6 246.50 319.96 14.95 o 3 1 6 239.03 239.00 19.15 o 4 1 6 118.89 136.49 17.57 o 5 1 6 64.78 58.56 15.20 o 6 1 6 43.71 60.31 20.54 o -6 2 6 73.75 89.01 45.52 o -5 2 6 83.32 67.04 36.38 o -4 2 6 200.47 138.46 26.96 o -3 2 6 39.79 -2.58 21.62 o -2 2 6 3854.38 3197.41 70.75 o -1 2 6 92.45 32.39 27.47 o 0 2 6 1389.88 1301.69 324.96 o 1 2 6 94.99 29.18 24.46 o 2 2 6 3866.89 3839.42 216.49 o 3 2 6 41.29 93.23 50.61 o 4 2 6 202.01 180.31 16.90 o 5 2 6 84.40 92.12 20.70 o 6 2 6 75.00 62.46 19.08 o -5 3 6 28.00 15.53 20.56 o -4 3 6 27.22 21.50 25.51 o -3 3 6 311.39 259.25 29.59 o -2 3 6 665.74 691.11 35.40 o -1 3 6 858.89 712.52 32.83 o 0 3 6 1972.74 1784.46 54.96 o 1 3 6 864.55 765.19 36.17 o 2 3 6 652.32 668.22 85.50 o 3 3 6 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