#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:26:03 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181044 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/24/2212411.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_2212411_Fobs loop_ _publ_author_name 'Smith, Graham' 'Wermuth, Urs D.' 'White, Jonathan M.' _publ_section_title ; Anhydrous guanidinium 3,5-dinitrobenzoate ; _journal_coeditor_code WW2074 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o867 _journal_page_last o868 _journal_volume 63 _journal_year 2007 _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 103.566 _cell_angle_gamma 90.000 _cell_length_a 7.5192 _cell_length_b 19.0605 _cell_length_c 7.8416 _exptl_crystal_F_000 560.00 _reflns_d_resolution_high 0.8409 _cod_data_source_file ww2074Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' jmwgs111 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 205.16 _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 4323.86 4139.63 171.70 o 4 0 0 631.00 599.44 25.04 o 6 0 0 1018.82 985.06 80.05 o 8 0 0 741.40 773.55 59.27 o 1 1 0 2248.49 2268.38 41.60 o 2 1 0 3277.29 3140.32 89.34 o 3 1 0 1869.31 1935.60 59.20 o 4 1 0 86.17 71.55 2.94 o 5 1 0 35.32 34.39 2.37 o 6 1 0 174.13 173.11 9.81 o 7 1 0 40.23 43.38 3.90 o 8 1 0 89.06 86.06 3.24 o 0 2 0 0.24 5.83 0.48 o 1 2 0 79.86 106.41 1.43 o 2 2 0 126.35 132.45 4.10 o 3 2 0 1480.81 1446.93 42.39 o 4 2 0 2.57 2.60 0.46 o 5 2 0 33.49 29.58 1.22 o 6 2 0 748.17 748.61 28.48 o 7 2 0 257.23 254.30 10.05 o 8 2 0 28.95 29.40 2.19 o 1 3 0 1502.63 1460.00 16.58 o 2 3 0 839.88 759.61 13.55 o 3 3 0 2363.24 2561.34 68.23 o 4 3 0 368.01 363.48 9.36 o 5 3 0 80.99 76.90 3.29 o 6 3 0 309.02 318.33 13.68 o 7 3 0 34.27 31.95 1.96 o 8 3 0 14.78 12.99 1.59 o 0 4 0 6386.04 6487.41 349.85 o 1 4 0 2398.15 2341.67 33.93 o 2 4 0 1024.82 982.50 16.55 o 3 4 0 185.29 225.28 5.17 o 4 4 0 79.08 80.77 1.99 o 5 4 0 928.68 929.28 40.44 o 6 4 0 34.48 32.13 1.70 o 7 4 0 351.94 359.54 17.22 o 8 4 0 116.91 117.69 4.47 o 1 5 0 83.44 64.40 1.46 o 2 5 0 1483.48 1440.32 23.71 o 3 5 0 317.95 343.35 6.36 o 4 5 0 4196.50 4615.14 103.87 o 5 5 0 90.80 85.38 5.84 o 6 5 0 0.11 0.44 0.58 o 7 5 0 0.19 0.36 0.64 o 8 5 0 84.09 86.04 4.67 o 0 6 0 47.10 34.60 1.29 o 1 6 0 564.10 569.79 13.70 o 2 6 0 608.54 647.77 11.67 o 3 6 0 1303.43 1440.70 20.19 o 4 6 0 603.06 650.30 13.74 o 5 6 0 3.39 3.84 0.64 o 6 6 0 14.53 15.36 1.54 o 7 6 0 17.85 18.06 2.40 o 8 6 0 262.60 243.69 11.61 o 1 7 0 2603.35 2660.14 54.95 o 2 7 0 322.03 410.16 6.69 o 3 7 0 964.14 1050.58 16.24 o 4 7 0 387.41 367.87 6.81 o 5 7 0 72.11 71.99 2.17 o 6 7 0 2.35 1.67 0.82 o 7 7 0 74.70 67.84 5.71 o 8 7 0 17.20 17.38 2.65 o 0 8 0 1457.75 1389.59 49.13 o 1 8 0 567.51 654.86 14.14 o 2 8 0 181.46 185.21 3.50 o 3 8 0 234.40 256.39 4.82 o 4 8 0 103.58 116.21 2.81 o 5 8 0 321.41 333.00 6.72 o 6 8 0 4.17 3.19 0.96 o 7 8 0 11.90 12.04 2.10 o 8 8 0 84.05 81.89 4.67 o 1 9 0 31.07 28.09 1.29 o 2 9 0 385.55 415.17 3.55 o 3 9 0 663.30 682.35 11.02 o 4 9 0 34.90 41.59 2.51 o 5 9 0 4.58 5.78 1.87 o 6 9 0 225.90 210.63 4.97 o 7 9 0 1.41 2.68 1.25 o 0 10 0 0.90 2.25 0.63 o 1 10 0 0.70 0.94 0.35 o 2 10 0 3.17 3.64 0.45 o 3 10 0 9.67 13.95 0.81 o 4 10 0 0.91 1.48 0.71 o 5 10 0 193.23 195.01 4.52 o 6 10 0 197.33 185.48 6.87 o 7 10 0 123.16 110.51 6.13 o 1 11 0 4.68 8.36 0.76 o 2 11 0 606.51 630.03 4.49 o 3 11 0 158.40 156.65 3.90 o 4 11 0 1368.41 1463.80 23.69 o 5 11 0 654.37 646.42 8.33 o 6 11 0 86.80 92.98 3.52 o 7 11 0 211.09 198.91 6.79 o 0 12 0 1052.68 1141.05 21.89 o 1 12 0 132.17 125.62 3.63 o 2 12 0 4.83 6.63 0.64 o 3 12 0 0.10 0.83 0.48 o 4 12 0 496.60 501.15 8.24 o 5 12 0 71.13 69.44 2.94 o 6 12 0 15.23 17.92 2.18 o 7 12 0 47.16 48.80 5.36 o 1 13 0 0.14 0.62 0.41 o 2 13 0 151.88 142.03 5.05 o 3 13 0 34.37 32.92 1.53 o 4 13 0 185.04 185.95 4.74 o 5 13 0 403.90 390.43 6.80 o 6 13 0 70.59 81.05 4.33 o 7 13 0 1.71 2.98 2.02 o 0 14 0 91.87 87.19 3.17 o 1 14 0 72.00 64.42 2.39 o 2 14 0 87.24 88.97 2.90 o 3 14 0 92.60 95.45 4.46 o 4 14 0 654.56 668.80 10.99 o 5 14 0 30.36 35.25 2.94 o 6 14 0 3.64 3.20 1.47 o 1 15 0 0.03 0.09 0.55 o 2 15 0 0.56 0.43 0.66 o 3 15 0 1335.79 1373.83 21.39 o 4 15 0 377.37 365.75 13.40 o 5 15 0 67.87 72.14 4.12 o 6 15 0 12.24 9.99 2.10 o 0 16 0 37.51 27.14 3.21 o 1 16 0 101.76 87.65 2.97 o 2 16 0 195.49 204.89 4.67 o 3 16 0 198.05 209.92 4.88 o 4 16 0 27.84 29.63 2.80 o 5 16 0 8.61 8.65 2.02 o 6 16 0 43.37 41.97 3.58 o 1 17 0 12.50 9.27 1.36 o 2 17 0 355.68 351.08 6.30 o 3 17 0 1.66 2.45 1.30 o 4 17 0 545.47 560.56 10.98 o 5 17 0 18.33 21.18 2.85 o 0 18 0 111.66 93.08 6.07 o 1 18 0 24.90 16.97 2.22 o 2 18 0 0.00 0.04 0.66 o 3 18 0 24.79 25.58 2.73 o 4 18 0 32.55 36.42 3.23 o 5 18 0 1.60 2.30 1.46 o 1 19 0 112.18 97.27 4.54 o 2 19 0 8.52 10.47 1.93 o 3 19 0 37.30 45.06 3.51 o 4 19 0 74.78 82.15 4.59 o 0 20 0 0.69 0.00 1.31 o 1 20 0 10.57 10.03 2.02 o 2 20 0 18.05 15.03 2.27 o 3 20 0 2.58 3.81 2.38 o 4 20 0 38.49 48.71 3.70 o 1 21 0 2.69 4.46 1.51 o 2 21 0 37.52 39.86 3.75 o 3 21 0 1.55 1.31 2.14 o 0 22 0 53.25 53.92 5.36 o 1 22 0 0.05 0.07 1.08 o 2 22 0 25.19 24.04 2.98 o -7 0 1 143.77 133.51 6.96 o -5 0 1 43.79 39.85 2.31 o -3 0 1 1360.05 1240.78 79.49 o -1 0 1 256.71 254.72 3.94 o 1 0 1 1246.27 1394.11 27.21 o 3 0 1 139.07 129.03 3.05 o 5 0 1 197.62 191.06 5.08 o 7 0 1 116.02 113.16 14.52 o -8 1 1 4.40 3.68 1.03 o -7 1 1 477.07 480.85 17.36 o -6 1 1 912.50 889.36 36.16 o -5 1 1 35.54 35.09 1.56 o -4 1 1 35.82 42.48 1.28 o -3 1 1 443.02 491.20 17.61 o -2 1 1 735.78 759.31 24.25 o -1 1 1 115.80 149.75 6.70 o 0 1 1 688.49 657.99 11.84 o 1 1 1 12.79 15.15 0.48 o 2 1 1 100.66 105.46 2.59 o 3 1 1 1206.27 1275.42 25.35 o 4 1 1 0.12 1.47 0.39 o 5 1 1 276.15 286.70 12.77 o 6 1 1 116.18 114.31 5.67 o 7 1 1 957.63 987.31 37.88 o 8 1 1 0.28 1.18 0.82 o -8 2 1 128.58 131.10 5.06 o -7 2 1 355.22 345.85 9.32 o -6 2 1 459.01 435.54 13.63 o -5 2 1 21.40 16.21 1.01 o -4 2 1 175.58 189.04 4.21 o -3 2 1 4823.29 5007.00 213.87 o -2 2 1 119.34 113.25 3.92 o -1 2 1 12.14 10.63 0.48 o 0 2 1 608.34 524.39 7.57 o 1 2 1 1321.82 1279.06 29.60 o 2 2 1 2161.05 2189.11 48.15 o 3 2 1 424.39 428.21 7.97 o 4 2 1 8.79 10.05 0.77 o 5 2 1 90.76 90.36 3.56 o 6 2 1 43.64 40.42 1.93 o 7 2 1 385.00 398.02 19.46 o 8 2 1 519.05 534.68 16.92 o -8 3 1 295.50 288.53 7.59 o -7 3 1 2654.35 2765.31 112.96 o -6 3 1 9.88 7.26 0.89 o -5 3 1 52.07 49.44 1.59 o -4 3 1 961.78 1043.90 40.32 o -3 3 1 11.83 11.43 0.77 o -2 3 1 9.19 13.46 0.89 o -1 3 1 6351.90 5940.78 138.81 o 0 3 1 272.22 252.17 4.69 o 1 3 1 8594.66 8369.80 132.05 o 2 3 1 428.88 481.63 12.58 o 3 3 1 738.57 778.37 17.99 o 4 3 1 2712.66 2835.89 80.56 o 5 3 1 213.85 219.50 10.00 o 6 3 1 143.11 133.42 6.37 o 7 3 1 33.65 35.06 2.02 o 8 3 1 472.24 480.18 21.51 o -8 4 1 58.01 63.74 6.02 o -7 4 1 422.70 441.00 26.32 o -6 4 1 272.45 253.63 13.68 o -5 4 1 83.74 74.13 2.11 o -4 4 1 564.14 616.53 17.17 o -3 4 1 236.13 200.60 6.67 o -2 4 1 810.50 853.79 14.15 o -1 4 1 1087.02 1014.57 22.86 o 0 4 1 2629.53 2648.32 53.68 o 1 4 1 301.43 307.44 4.16 o 2 4 1 435.37 420.14 9.78 o 3 4 1 1080.88 1145.07 25.51 o 4 4 1 113.27 132.74 2.98 o 5 4 1 51.23 55.95 1.99 o 6 4 1 5.19 6.29 1.01 o 7 4 1 50.31 47.02 2.70 o 8 4 1 269.29 268.24 10.89 o -8 5 1 0.73 1.49 0.93 o -7 5 1 453.61 455.07 12.13 o -6 5 1 1.30 0.28 0.51 o -5 5 1 54.61 46.77 2.13 o -4 5 1 71.30 77.14 2.06 o -3 5 1 2597.40 2796.60 67.95 o -2 5 1 2322.01 2315.24 31.94 o -1 5 1 433.65 419.64 8.27 o 0 5 1 2398.03 2358.62 43.08 o 1 5 1 311.20 257.75 4.02 o 2 5 1 154.14 164.87 4.25 o 3 5 1 1054.70 1125.07 24.83 o 4 5 1 70.52 82.64 2.90 o 5 5 1 0.65 1.39 0.51 o 6 5 1 0.90 0.85 0.82 o 7 5 1 20.68 19.17 2.12 o 8 5 1 345.73 338.29 15.72 o -8 6 1 36.61 35.52 5.77 o -7 6 1 26.69 22.19 1.99 o -6 6 1 117.36 102.58 5.77 o -5 6 1 172.06 154.61 6.25 o -4 6 1 97.32 126.10 2.40 o -3 6 1 50.82 62.32 1.39 o -2 6 1 234.69 239.90 2.36 o -1 6 1 32.14 27.70 0.70 o 0 6 1 1208.06 1372.96 27.78 o 1 6 1 23.77 21.08 0.96 o 2 6 1 83.59 102.62 2.47 o 3 6 1 6.23 5.14 0.62 o 4 6 1 264.94 263.18 6.55 o 5 6 1 169.90 171.10 4.99 o 6 6 1 244.30 230.09 5.38 o 7 6 1 30.01 30.24 2.38 o 8 6 1 24.76 28.10 2.75 o -8 7 1 11.42 11.71 2.19 o -7 7 1 15.50 12.68 2.10 o -6 7 1 0.42 0.66 0.60 o -5 7 1 21.41 19.30 1.27 o -4 7 1 828.49 874.61 22.14 o -3 7 1 78.54 86.22 1.67 o -2 7 1 305.51 322.60 2.59 o -1 7 1 884.05 1021.94 26.03 o 0 7 1 405.32 377.92 6.95 o 1 7 1 106.92 117.27 1.71 o 2 7 1 2.12 4.54 0.43 o 3 7 1 89.66 99.47 2.40 o 4 7 1 578.80 616.70 23.08 o 5 7 1 48.61 40.54 1.82 o 6 7 1 347.15 338.58 10.99 o 7 7 1 110.99 106.91 4.10 o -8 8 1 39.28 41.49 6.61 o -7 8 1 10.07 8.98 1.89 o -6 8 1 26.04 26.12 1.63 o -5 8 1 71.64 72.51 3.06 o -4 8 1 174.85 171.99 4.25 o -3 8 1 582.93 633.74 8.58 o -2 8 1 433.41 452.78 5.16 o -1 8 1 1688.27 1755.60 41.08 o 0 8 1 3914.14 4268.32 56.66 o 1 8 1 2405.43 2471.94 44.74 o 2 8 1 44.94 55.30 1.65 o 3 8 1 861.61 954.29 18.07 o 4 8 1 4.46 4.61 0.80 o 5 8 1 99.72 99.89 3.18 o 6 8 1 104.56 91.09 3.50 o 7 8 1 40.78 41.85 3.28 o -8 9 1 44.59 44.02 4.05 o -7 9 1 39.64 36.53 2.99 o -6 9 1 60.53 54.51 2.60 o -5 9 1 48.67 52.98 1.95 o -4 9 1 66.55 72.71 1.78 o -3 9 1 186.53 182.13 2.61 o -2 9 1 392.54 382.52 3.89 o -1 9 1 227.22 219.17 5.74 o 0 9 1 91.21 84.36 1.71 o 1 9 1 3344.89 3652.75 73.36 o 2 9 1 112.60 119.05 2.87 o 3 9 1 963.23 975.55 12.20 o 4 9 1 215.40 203.60 13.10 o 5 9 1 22.62 19.28 1.72 o 6 9 1 3.22 4.50 1.37 o 7 9 1 161.79 154.40 6.05 o -7 10 1 4.19 4.64 1.51 o -6 10 1 111.34 107.53 3.63 o -5 10 1 61.08 59.45 2.51 o -4 10 1 79.38 81.91 3.06 o -3 10 1 17.00 20.53 0.95 o -2 10 1 114.06 105.29 2.70 o -1 10 1 10.95 17.49 0.93 o 0 10 1 2992.83 3309.83 51.77 o 1 10 1 756.14 787.59 18.20 o 2 10 1 933.88 940.86 13.83 o 3 10 1 0.16 0.42 0.42 o 4 10 1 78.86 80.83 3.12 o 5 10 1 24.82 24.88 1.91 o 6 10 1 29.88 33.14 2.82 o 7 10 1 7.41 8.60 1.97 o -7 11 1 21.30 19.40 2.59 o -6 11 1 19.59 16.30 3.45 o -5 11 1 148.73 138.33 3.82 o -4 11 1 16.83 17.22 1.03 o -3 11 1 276.73 271.14 3.28 o -2 11 1 8.25 9.31 0.73 o -1 11 1 110.76 123.79 2.42 o 0 11 1 1647.10 1735.47 32.08 o 1 11 1 1.56 0.56 0.35 o 2 11 1 249.64 235.34 4.15 o 3 11 1 541.52 535.44 6.43 o 4 11 1 85.49 86.61 3.02 o 5 11 1 3.07 4.39 1.12 o 6 11 1 1.61 2.01 1.22 o 7 11 1 5.30 5.61 1.71 o -7 12 1 13.00 17.20 2.57 o -6 12 1 98.30 94.14 4.54 o -5 12 1 0.68 1.56 1.13 o -4 12 1 621.17 637.96 16.43 o -3 12 1 122.18 117.12 3.01 o -2 12 1 8.05 8.79 0.73 o -1 12 1 1743.25 1764.52 47.77 o 0 12 1 460.54 447.73 7.88 o 1 12 1 115.29 119.89 4.12 o 2 12 1 351.93 375.48 20.96 o 3 12 1 55.45 56.92 2.39 o 4 12 1 272.59 274.17 5.42 o 5 12 1 25.53 28.30 2.14 o 6 12 1 6.55 5.67 1.40 o 7 12 1 55.48 50.60 3.82 o -7 13 1 0.52 0.00 1.08 o -6 13 1 105.45 96.01 4.67 o -5 13 1 5.94 5.30 1.51 o -4 13 1 682.81 707.66 23.93 o -3 13 1 8.29 9.50 1.21 o -2 13 1 6.77 6.41 0.83 o -1 13 1 42.04 43.58 1.60 o 0 13 1 757.10 770.30 13.04 o 1 13 1 98.44 111.43 3.07 o 2 13 1 28.72 30.87 1.73 o 3 13 1 26.27 30.39 1.87 o 4 13 1 1019.80 1079.30 10.97 o 5 13 1 397.52 419.69 7.32 o 6 13 1 358.54 365.05 7.29 o -6 14 1 292.80 291.69 8.16 o -5 14 1 738.80 731.78 33.06 o -4 14 1 658.99 653.01 25.32 o -3 14 1 3961.60 4014.46 115.11 o -2 14 1 711.05 716.82 22.00 o -1 14 1 218.13 212.00 5.88 o 0 14 1 0.07 1.06 0.80 o 1 14 1 183.08 196.71 6.45 o 2 14 1 73.85 74.26 2.69 o 3 14 1 39.23 38.04 2.16 o 4 14 1 56.56 56.59 2.74 o 5 14 1 124.62 120.21 4.09 o 6 14 1 9.46 10.70 1.75 o -6 15 1 19.83 23.55 3.75 o -5 15 1 44.05 48.52 3.41 o -4 15 1 73.64 71.08 5.53 o -3 15 1 879.89 941.07 31.86 o -2 15 1 369.23 370.95 10.97 o -1 15 1 52.18 58.16 2.18 o 0 15 1 81.41 70.37 2.62 o 1 15 1 172.30 167.74 5.27 o 2 15 1 3.64 4.15 0.98 o 3 15 1 497.30 501.75 7.43 o 4 15 1 420.90 438.22 9.04 o 5 15 1 107.38 110.25 5.05 o 6 15 1 1.55 2.45 1.54 o -6 16 1 0.53 2.63 1.46 o -5 16 1 209.22 216.85 7.03 o -4 16 1 0.30 0.74 1.05 o -3 16 1 14.73 17.46 1.75 o -2 16 1 2.85 3.74 0.96 o -1 16 1 73.21 73.95 2.75 o 0 16 1 256.29 256.03 8.77 o 1 16 1 506.71 539.37 12.00 o 2 16 1 20.33 19.87 1.77 o 3 16 1 1098.74 1179.04 15.04 o 4 16 1 543.76 566.20 10.99 o 5 16 1 15.56 17.83 2.65 o -5 17 1 3.80 4.42 1.72 o -4 17 1 21.81 26.23 2.86 o -3 17 1 44.44 46.54 2.49 o -2 17 1 246.98 266.12 15.06 o -1 17 1 28.32 34.56 2.69 o 0 17 1 1.25 2.15 0.82 o 1 17 1 116.31 94.20 3.33 o 2 17 1 40.93 43.96 2.42 o 3 17 1 10.47 10.41 1.93 o 4 17 1 4.70 5.11 1.64 o 5 17 1 35.99 36.47 3.32 o -5 18 1 0.19 0.24 1.26 o -4 18 1 389.86 417.04 11.07 o -3 18 1 105.05 107.56 5.40 o -2 18 1 207.78 215.66 14.82 o -1 18 1 34.54 30.32 2.73 o 0 18 1 576.39 530.26 13.04 o 1 18 1 719.51 701.63 9.12 o 2 18 1 102.01 104.01 3.66 o 3 18 1 133.87 122.57 5.26 o 4 18 1 370.58 401.93 9.77 o -4 19 1 4.02 3.73 1.54 o -3 19 1 346.22 375.33 18.75 o -2 19 1 331.37 327.33 16.73 o -1 19 1 9.21 11.97 2.06 o 0 19 1 212.93 213.32 6.64 o 1 19 1 320.49 286.55 6.07 o 2 19 1 28.07 29.61 2.85 o 3 19 1 11.39 18.89 2.64 o 4 19 1 28.43 29.19 3.28 o -4 20 1 111.59 105.22 7.74 o 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