#------------------------------------------------------------------------------ #$Date: 2010-12-22 21:36:50 +0200 (Wed, 22 Dec 2010) $ #$Revision: 5269 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2017825.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_2017825_Fobs loop_ _publ_author_name 'Br\"uning, J\"urgen' 'Heintz, Desiree' 'Meents, Alke' 'Bolte, Michael' 'Schmidt, Martin U.' _publ_section_title ; Monothioindigo, determined by microcrystal structure analysis ; _journal_coeditor_code GD3356 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o459 _journal_page_last o462 _journal_volume 66 _journal_year 2010 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 96.910 _cell_angle_gamma 90.000 _cell_length_a 14.1850 _cell_length_b 4.6280 _cell_length_c 18.4830 _exptl_crystal_F_000 576.00 _reflns_d_resolution_high 0.8004 _[local]_cod_data_source_file gd3356Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' gd3356d' _shelx_refln_list_code 4 _shelx_f_calc_maximum 107.55 _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+1/2, -z+1/2' '-x, -y, -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 2 0 0 557.00 641.36 24.19 o 4 0 0 221.72 220.46 11.95 o 6 0 0 2781.06 2721.32 96.07 o 8 0 0 1363.49 1209.91 43.44 o 10 0 0 1814.40 1559.48 55.86 o 12 0 0 41.72 59.29 10.69 o 14 0 0 24.12 27.33 14.11 o 16 0 0 94.73 100.96 14.12 o 1 1 0 56.08 95.13 5.79 o 2 1 0 1047.27 1167.96 43.67 o 3 1 0 259.52 344.73 14.62 o 4 1 0 1167.27 1113.68 28.26 o 5 1 0 2003.57 2106.58 54.84 o 6 1 0 2074.76 1941.98 48.60 o 7 1 0 69.10 90.18 5.65 o 8 1 0 129.20 124.20 5.73 o 9 1 0 107.85 82.55 6.17 o 10 1 0 0.52 -4.65 6.13 o 11 1 0 33.84 33.45 8.39 o 12 1 0 275.14 290.53 10.74 o 13 1 0 107.77 88.48 8.44 o 14 1 0 69.98 62.78 9.11 o 15 1 0 14.94 11.66 9.39 o 16 1 0 79.37 75.29 9.83 o 17 1 0 0.10 -9.14 10.20 o 0 2 0 1640.20 1488.84 52.83 o 1 2 0 660.13 604.67 15.81 o 2 2 0 1396.68 1306.69 38.05 o 3 2 0 42.60 28.65 7.74 o 4 2 0 29.52 30.58 9.05 o 5 2 0 1421.56 1446.96 51.76 o 6 2 0 894.28 820.00 33.34 o 7 2 0 657.77 556.95 21.82 o 8 2 0 1318.92 1243.32 31.61 o 9 2 0 9.81 -5.33 5.33 o 10 2 0 255.15 225.82 10.16 o 11 2 0 720.22 643.26 26.63 o 12 2 0 406.55 377.22 12.68 o 13 2 0 71.32 90.12 8.91 o 14 2 0 616.10 652.67 20.76 o 15 2 0 105.59 99.72 10.00 o 16 2 0 64.09 91.97 10.62 o 1 3 0 1.04 -0.21 4.15 o 2 3 0 118.64 120.51 5.34 o 3 3 0 11.21 12.02 8.47 o 4 3 0 10.24 -2.27 9.64 o 5 3 0 29.84 43.68 9.70 o 6 3 0 1162.13 1063.18 45.35 o 7 3 0 90.82 89.43 11.02 o 8 3 0 272.00 268.76 15.15 o 9 3 0 1.99 -5.96 10.82 o 10 3 0 21.04 13.50 17.84 o 11 3 0 116.01 104.78 13.67 o 12 3 0 494.29 558.51 24.51 o 13 3 0 6.89 22.71 14.23 o 14 3 0 153.23 177.95 19.44 o 15 3 0 12.82 7.22 18.05 o 0 4 0 115.16 92.77 14.18 o 1 4 0 15.30 21.67 6.50 o 2 4 0 46.77 48.15 6.68 o 3 4 0 54.08 55.43 7.84 o 4 4 0 59.39 66.47 10.82 o 5 4 0 536.91 470.91 27.45 o 6 4 0 35.13 24.19 12.14 o 7 4 0 293.71 276.16 26.98 o 8 4 0 64.16 89.83 13.59 o 9 4 0 124.77 123.66 15.01 o 10 4 0 242.14 222.72 19.20 o 11 4 0 0.50 -1.35 22.70 o 12 4 0 36.82 33.28 39.85 o 1 5 0 57.68 57.94 9.43 o 2 5 0 4.59 -4.26 11.05 o 3 5 0 0.30 7.57 12.48 o 4 5 0 102.50 86.39 13.95 o 5 5 0 271.66 218.89 15.64 o 6 5 0 68.05 72.33 14.72 o 7 5 0 122.37 108.58 15.63 o 8 5 0 171.22 138.21 14.86 o -17 0 1 129.00 166.77 23.59 o -15 0 1 128.30 137.52 14.23 o -13 0 1 1121.76 1094.86 40.51 o -11 0 1 36.90 36.53 9.28 o -9 0 1 446.60 333.00 14.34 o -7 0 1 1752.00 1727.27 61.42 o -5 0 1 6461.51 6217.87 218.23 o -3 0 1 1666.91 1802.10 63.79 o 3 0 1 221.68 366.93 15.38 o 5 0 1 703.02 776.28 29.34 o 7 0 1 4320.83 3759.50 132.38 o 9 0 1 90.69 70.46 8.67 o 11 0 1 127.86 136.23 10.78 o 13 0 1 210.92 239.26 14.78 o 15 0 1 44.12 20.99 13.47 o 17 0 1 623.41 646.10 33.41 o -17 1 1 7.73 -9.84 11.42 o -16 1 1 54.17 37.55 9.86 o -15 1 1 22.66 8.66 9.84 o -14 1 1 119.76 112.22 9.64 o -13 1 1 106.62 124.45 8.93 o -12 1 1 54.76 77.85 8.03 o -11 1 1 1513.94 1439.57 36.83 o -10 1 1 737.74 726.99 19.52 o -9 1 1 119.24 92.58 6.01 o -8 1 1 345.34 370.86 10.74 o -7 1 1 118.08 130.21 6.12 o -6 1 1 522.83 612.33 16.36 o -5 1 1 4919.87 4188.05 108.17 o -4 1 1 1135.84 1120.68 28.37 o -3 1 1 1028.64 942.70 34.01 o -2 1 1 98.51 149.37 6.70 o -1 1 1 479.33 563.54 17.04 o 0 1 1 247.03 306.31 9.01 o 1 1 1 443.60 562.77 18.79 o 2 1 1 2727.74 3551.14 111.75 o 3 1 1 4898.32 4751.26 126.08 o 4 1 1 221.07 225.68 8.48 o 5 1 1 642.78 685.77 25.17 o 6 1 1 2150.39 2135.76 53.42 o 7 1 1 80.63 113.30 6.14 o 8 1 1 381.43 303.69 9.37 o 9 1 1 15.84 8.96 5.18 o 10 1 1 7.11 8.79 6.33 o 11 1 1 73.28 57.77 7.04 o 12 1 1 721.60 655.65 18.20 o 13 1 1 199.46 187.10 9.35 o 14 1 1 182.01 161.81 10.19 o 15 1 1 677.19 616.95 20.30 o 16 1 1 3.29 -5.34 9.65 o 17 1 1 1.21 0.33 12.16 o -16 2 1 21.05 20.09 11.14 o -15 2 1 1.66 5.03 9.48 o -14 2 1 5.08 8.38 9.27 o -13 2 1 85.22 92.93 8.55 o -12 2 1 633.43 560.00 17.61 o -11 2 1 6.37 3.32 7.23 o -10 2 1 365.37 350.42 17.86 o -9 2 1 1.21 -1.52 5.78 o -8 2 1 187.01 216.41 9.54 o -7 2 1 121.29 101.82 13.77 o -6 2 1 25.23 23.61 8.10 o -5 2 1 10.47 23.48 9.45 o -4 2 1 27.37 22.07 11.48 o -3 2 1 11.71 3.21 7.90 o -2 2 1 16.47 10.13 5.76 o -1 2 1 511.11 485.40 13.94 o 0 2 1 144.95 149.74 6.72 o 1 2 1 76.10 63.74 8.03 o 2 2 1 935.65 943.83 27.97 o 3 2 1 2450.65 2076.48 73.54 o 4 2 1 216.99 182.55 10.58 o 5 2 1 97.10 102.72 9.11 o 6 2 1 111.72 120.47 8.65 o 7 2 1 708.51 630.96 19.50 o 8 2 1 355.90 311.78 9.64 o 9 2 1 2321.00 2163.61 54.33 o 10 2 1 41.71 63.22 9.03 o 11 2 1 72.98 89.66 7.71 o 12 2 1 473.89 453.12 14.36 o 13 2 1 16.12 12.94 10.03 o 14 2 1 27.07 26.47 9.46 o 15 2 1 328.56 296.16 13.00 o 16 2 1 0.64 -2.60 11.72 o -15 3 1 35.04 35.17 33.78 o -14 3 1 1.36 -15.59 15.85 o -13 3 1 396.78 332.06 32.76 o -12 3 1 21.54 41.65 14.54 o -11 3 1 435.33 452.17 21.60 o -10 3 1 63.77 64.83 12.96 o -9 3 1 311.43 262.72 15.63 o -8 3 1 18.53 30.50 10.70 o -7 3 1 88.76 89.71 11.15 o -6 3 1 247.99 261.89 14.96 o -5 3 1 317.17 330.16 15.62 o -4 3 1 154.93 179.89 11.96 o -3 3 1 1861.48 1663.63 58.55 o -2 3 1 230.57 203.01 9.44 o -1 3 1 7.79 5.24 4.17 o 0 3 1 246.42 187.43 8.14 o 1 3 1 1457.43 1146.00 28.91 o 2 3 1 99.05 65.83 4.78 o 3 3 1 108.13 99.96 6.12 o 4 3 1 283.69 271.71 25.20 o 5 3 1 870.77 763.32 28.81 o 6 3 1 165.42 170.87 12.01 o 7 3 1 1158.12 1075.55 39.64 o 8 3 1 49.95 48.36 11.05 o 9 3 1 215.51 207.05 13.85 o 10 3 1 196.38 152.70 17.24 o 11 3 1 45.57 77.91 23.76 o 12 3 1 1.76 -0.37 13.33 o 13 3 1 832.42 883.90 34.86 o 14 3 1 34.99 1.85 17.75 o -12 4 1 79.88 89.45 17.79 o -11 4 1 24.26 15.44 13.81 o -10 4 1 137.15 151.19 14.34 o -9 4 1 6.46 20.78 13.17 o -8 4 1 2.26 -0.42 13.57 o -7 4 1 69.42 97.32 13.01 o -6 4 1 233.72 244.89 15.35 o -5 4 1 254.18 251.19 15.16 o -4 4 1 1028.63 920.42 34.65 o -3 4 1 174.33 176.46 9.81 o -2 4 1 436.89 375.22 13.16 o -1 4 1 45.09 43.80 6.61 o 0 4 1 92.98 81.56 7.08 o 1 4 1 6.82 -0.19 6.63 o 2 4 1 1.68 0.58 6.49 o 3 4 1 755.86 641.68 25.58 o 4 4 1 54.50 53.62 10.58 o 5 4 1 100.47 121.60 16.48 o 6 4 1 0.18 10.51 11.64 o 7 4 1 66.90 46.52 12.52 o 8 4 1 23.23 9.65 19.41 o 9 4 1 660.54 670.50 27.92 o 10 4 1 59.99 91.59 15.14 o 11 4 1 108.55 126.93 18.66 o 12 4 1 19.12 38.53 13.90 o -8 5 1 40.01 52.10 15.20 o -7 5 1 267.18 194.35 25.39 o -6 5 1 357.49 304.01 21.70 o -5 5 1 179.46 152.93 18.49 o -4 5 1 683.87 571.06 24.41 o -3 5 1 323.25 257.12 16.61 o -2 5 1 0.03 8.09 10.77 o -1 5 1 140.47 124.40 12.72 o 0 5 1 351.68 316.28 12.77 o 1 5 1 117.58 121.51 9.33 o 2 5 1 614.20 549.39 25.14 o 3 5 1 713.56 603.14 25.35 o 4 5 1 153.49 133.61 14.52 o 5 5 1 66.94 50.15 21.17 o 6 5 1 15.74 -3.34 15.36 o 7 5 1 123.69 102.07 16.27 o 8 5 1 118.24 103.08 16.78 o -16 0 2 92.12 95.11 14.71 o -14 0 2 641.92 580.54 24.04 o -12 0 2 1204.69 1100.15 40.53 o -10 0 2 142.74 148.18 11.77 o -8 0 2 454.69 402.93 19.31 o -6 0 2 40.45 16.82 7.79 o -4 0 2 500.86 575.27 22.79 o 0 0 2 1005.61 1519.01 57.55 o 2 0 2 1025.92 1347.06 47.93 o 4 0 2 8.64 4.59 8.52 o 6 0 2 2769.85 2904.46 109.24 o 8 0 2 1931.19 1687.87 60.11 o 10 0 2 114.06 107.11 9.82 o 12 0 2 951.71 895.29 33.47 o 14 0 2 321.13 264.50 15.50 o 16 0 2 127.95 124.04 16.99 o -17 1 2 263.35 296.44 13.73 o -16 1 2 250.31 226.59 13.35 o -15 1 2 2.22 13.16 10.52 o -14 1 2 58.53 66.25 9.33 o -13 1 2 275.89 254.56 10.83 o -12 1 2 525.30 529.33 16.72 o -11 1 2 251.48 317.93 11.06 o -10 1 2 35.04 75.36 6.95 o -9 1 2 31.47 37.11 5.59 o -8 1 2 102.65 103.21 5.77 o -7 1 2 653.65 682.02 19.28 o -6 1 2 224.03 238.92 8.10 o -5 1 2 1195.23 1337.12 41.87 o -4 1 2 1967.43 1712.41 42.99 o -3 1 2 435.48 467.87 17.86 o -2 1 2 157.35 127.54 9.50 o -1 1 2 1042.85 1192.59 30.10 o 0 1 2 0.72 13.34 5.54 o 1 1 2 920.93 1124.87 28.58 o 3 1 2 18.57 2.79 5.90 o 4 1 2 50.73 73.03 5.23 o 5 1 2 914.12 1030.60 28.22 o 6 1 2 171.81 180.46 6.88 o 7 1 2 454.61 447.24 13.49 o 8 1 2 6.89 -1.26 4.93 o 9 1 2 84.67 74.09 6.00 o 10 1 2 57.69 60.84 6.75 o 11 1 2 6.82 -1.53 7.04 o 12 1 2 990.57 843.28 26.49 o 13 1 2 32.38 23.34 7.97 o 14 1 2 3.88 -6.90 8.76 o 15 1 2 6.25 0.31 9.70 o 16 1 2 53.01 67.13 10.78 o 17 1 2 10.13 5.17 11.85 o -16 2 2 101.49 102.15 11.04 o -15 2 2 0.07 -10.50 10.50 o -14 2 2 288.78 270.28 15.11 o -13 2 2 215.54 194.92 10.03 o -12 2 2 244.91 271.58 16.67 o -11 2 2 107.46 81.13 8.10 o -10 2 2 38.21 28.72 14.51 o -9 2 2 39.03 51.17 7.60 o -8 2 2 7.69 23.92 5.14 o -7 2 2 870.71 612.86 21.74 o -6 2 2 1300.12 1072.94 38.74 o -5 2 2 57.15 61.19 8.38 o -4 2 2 93.81 117.96 9.57 o -3 2 2 5.19 1.65 4.38 o -2 2 2 1564.01 1534.59 38.44 o -1 2 2 1190.06 1151.66 29.11 o 0 2 2 1460.55 1422.58 35.79 o 1 2 2 32.20 54.31 5.18 o 2 2 2 1449.31 1320.66 33.24 o 3 2 2 365.50 398.27 11.22 o 4 2 2 2174.23 1973.62 49.46 o 5 2 2 253.15 168.45 6.40 o 6 2 2 2.98 4.46 3.83 o 7 2 2 21.20 15.38 3.96 o 8 2 2 30.39 20.32 5.31 o 9 2 2 553.43 538.48 19.96 o 10 2 2 609.52 576.62 18.92 o 11 2 2 1.94 4.65 7.31 o 12 2 2 539.72 515.20 15.44 o 13 2 2 40.36 29.61 8.41 o 14 2 2 61.42 61.43 9.28 o 15 2 2 0.06 -10.51 10.51 o 16 2 2 180.82 170.47 14.26 o -15 3 2 137.56 112.66 17.27 o -14 3 2 4.48 10.11 15.20 o -13 3 2 19.76 6.15 17.52 o -12 3 2 202.23 184.48 14.48 o -11 3 2 23.34 21.94 12.77 o -10 3 2 150.84 150.89 13.54 o -9 3 2 324.32 345.67 23.40 o -8 3 2 1264.73 1242.29 45.72 o -7 3 2 10.41 26.78 11.57 o -6 3 2 6.17 15.88 11.64 o -5 3 2 16.93 -5.76 10.95 o -4 3 2 502.10 531.70 21.76 o -3 3 2 3.44 6.25 5.13 o -2 3 2 3217.58 2505.24 62.44 o -1 3 2 118.56 95.11 5.08 o 0 3 2 2.35 10.80 4.31 o 1 3 2 208.25 179.94 6.80 o 2 3 2 1.18 4.09 7.29 o 3 3 2 7.56 6.54 6.13 o 4 3 2 534.63 571.49 42.29 o 5 3 2 760.82 743.63 28.74 o 6 3 2 636.82 616.89 24.67 o 7 3 2 905.79 852.18 32.25 o 8 3 2 1.85 8.55 10.40 o 9 3 2 3.29 13.02 11.34 o 10 3 2 122.22 134.27 13.15 o 11 3 2 349.40 288.33 16.56 o 12 3 2 75.09 68.66 17.07 o 13 3 2 0.57 -9.98 15.97 o 14 3 2 283.75 318.42 25.56 o -12 4 2 0.19 -4.79 14.44 o -11 4 2 187.20 162.05 16.20 o -10 4 2 4.28 -12.73 12.73 o -9 4 2 796.15 734.41 29.93 o -8 4 2 600.64 611.08 25.52 o -7 4 2 128.59 141.55 13.79 o -6 4 2 102.90 95.26 11.82 o -5 4 2 329.07 316.59 16.47 o -4 4 2 170.37 170.98 12.90 o -3 4 2 407.05 337.71 12.32 o -2 4 2 8.62 5.68 6.63 o -1 4 2 0.08 -7.52 7.62 o 0 4 2 72.35 78.82 7.25 o 1 4 2 587.69 545.25 15.60 o 2 4 2 924.01 797.75 21.24 o 3 4 2 60.45 66.55 8.25 o 4 4 2 723.03 690.01 38.32 o 5 4 2 738.73 678.55 27.11 o 6 4 2 41.76 21.65 11.71 o 7 4 2 1.51 10.67 12.08 o 8 4 2 217.52 218.41 15.36 o 9 4 2 1.06 -6.80 14.30 o 10 4 2 99.44 148.85 23.93 o 11 4 2 43.24 59.25 14.42 o 12 4 2 96.30 110.31 25.39 o -8 5 2 11.68 16.10 13.78 o -7 5 2 378.70 351.06 31.55 o -6 5 2 126.93 119.86 15.06 o -5 5 2 100.18 83.81 14.11 o -4 5 2 24.90 14.74 14.74 o -3 5 2 0.15 -1.86 13.07 o -2 5 2 918.21 700.79 29.97 o -1 5 2 3.69 -0.31 8.88 o 0 5 2 94.09 107.64 11.08 o 1 5 2 186.18 168.39 12.03 o 2 5 2 60.28 61.29 12.25 o 3 5 2 719.73 651.96 27.46 o 4 5 2 1.70 6.96 14.13 o 5 5 2 62.14 32.45 20.10 o 6 5 2 182.63 191.17 23.26 o 7 5 2 0.94 -21.06 23.65 o 8 5 2 83.43 56.04 21.32 o -17 0 3 24.70 81.72 21.27 o -15 0 3 474.07 442.78 26.99 o -13 0 3 995.62 920.27 34.79 o -11 0 3 1454.09 1382.57 49.91 o -9 0 3 812.44 686.01 25.80 o -7 0 3 20.18 32.68 9.02 o -5 0 3 1866.86 2172.63 76.98 o -3 0 3 42.04 58.93 10.11 o 1 0 3 2760.26 3241.20 132.33 o 3 0 3 1580.28 1767.00 62.96 o 5 0 3 1097.60 1062.48 38.69 o 7 0 3 2186.38 2031.33 72.10 o 9 0 3 528.16 444.47 22.89 o 11 0 3 1860.56 1571.09 56.55 o 13 0 3 530.49 509.12 24.56 o 15 0 3 20.62 14.12 12.69 o 17 0 3 36.88 4.56 14.78 o -17 1 3 275.58 360.02 18.35 o -16 1 3 0.42 16.24 10.68 o -15 1 3 117.16 114.76 10.67 o -14 1 3 49.06 47.70 8.82 o -13 1 3 258.15 293.74 11.78 o -12 1 3 612.72 609.47 23.93 o -11 1 3 231.65 227.57 9.67 o -10 1 3 55.46 59.16 7.41 o -9 1 3 1113.29 942.58 27.17 o -8 1 3 110.27 116.99 6.18 o -7 1 3 1501.40 1563.06 39.42 o -6 1 3 36.07 20.11 7.95 o -5 1 3 37.13 53.55 7.47 o -4 1 3 240.08 270.21 8.75 o -3 1 3 982.21 888.81 23.00 o -2 1 3 740.90 890.32 26.36 o -1 1 3 42.05 12.54 7.91 o 2 1 3 0.02 -7.28 7.28 o 3 1 3 41.04 67.89 5.93 o 4 1 3 300.49 315.50 9.71 o 5 1 3 1206.52 1247.80 31.76 o 6 1 3 74.32 48.75 5.47 o 7 1 3 2068.18 1891.84 47.47 o 8 1 3 3.09 -4.63 6.32 o 9 1 3 383.09 341.22 10.41 o 10 1 3 233.77 224.77 8.81 o 11 1 3 4.36 20.14 6.82 o 12 1 3 178.88 157.21 8.60 o 13 1 3 6.37 23.67 7.97 o 14 1 3 307.97 302.07 12.01 o 15 1 3 189.66 197.60 11.49 o 16 1 3 3.36 13.31 9.05 o -16 2 3 31.29 76.46 13.29 o -15 2 3 382.94 365.96 18.70 o -14 2 3 0.04 11.50 9.46 o -13 2 3 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