#------------------------------------------------------------------------------ #$Date: 2010-10-08 09:13:40 +0300 (Fri, 08 Oct 2010) $ #$Revision: 1452 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2017707.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_2017707_Fobs loop_ _publ_author_name 'Meng, Gao-Xiang' 'Yang, He-Lin' 'Cheng, Cui-Xia' 'Huang, Xin-Tang' _publ_section_title ; Two-dimensional networks in 2-methylanilinium picrate and 2,5-dichloroanilinium picrate ; _journal_coeditor_code GD3342 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o337 _journal_page_last o340 _journal_volume 66 _journal_year 2010 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 94.269 _cell_angle_gamma 90.000 _cell_length_a 11.6501 _cell_length_b 16.4813 _cell_length_c 7.5754 _exptl_crystal_F_000 696.00 _reflns_d_resolution_high 0.8108 _[local]_cod_data_source_file gd3342Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' I in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 232.62 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 0 324.44 374.84 9.61 o 3 0 0 862.68 1083.06 21.90 o 4 0 0 4217.24 4796.74 74.96 o 5 0 0 467.69 468.29 15.67 o 6 0 0 407.10 501.48 17.51 o 7 0 0 364.96 405.99 17.03 o 8 0 0 5.84 6.49 6.02 o 9 0 0 1252.59 1326.69 37.15 o 10 0 0 7191.88 7797.72 133.43 o 11 0 0 63.72 73.04 13.16 o 12 0 0 550.47 563.79 33.85 o 13 0 0 196.89 250.36 39.76 o 14 0 0 38.03 54.31 12.34 o 1 1 0 1029.86 1191.56 19.89 o 2 1 0 68.90 56.68 5.36 o 3 1 0 1833.39 2089.89 25.47 o 4 1 0 419.55 515.61 10.57 o 5 1 0 1067.14 1252.68 20.22 o 6 1 0 22.01 35.91 4.35 o 7 1 0 1013.01 1170.47 21.88 o 8 1 0 12.39 13.13 3.63 o 9 1 0 1480.89 1644.47 49.76 o 10 1 0 78.83 104.56 8.84 o 11 1 0 414.67 491.75 18.98 o 12 1 0 24.51 47.25 8.36 o 13 1 0 205.28 299.13 19.96 o 14 1 0 238.48 339.49 24.50 o 0 2 0 10.81 2.86 3.13 o 1 2 0 2551.65 2986.79 31.85 o 2 2 0 19364.37 21868.24 230.00 o 3 2 0 3139.71 3313.76 37.49 o 4 2 0 3150.46 3678.18 42.63 o 5 2 0 62.97 144.54 7.85 o 6 2 0 0.01 3.00 2.75 o 7 2 0 594.31 738.65 16.60 o 8 2 0 0.18 0.00 2.93 o 9 2 0 2284.37 2540.15 39.89 o 10 2 0 72.57 101.54 9.18 o 11 2 0 277.91 312.48 16.95 o 12 2 0 66.95 84.60 10.35 o 13 2 0 158.61 163.67 15.16 o 14 2 0 251.87 320.97 25.63 o 1 3 0 70.34 67.31 3.63 o 2 3 0 726.73 836.08 12.80 o 3 3 0 1122.10 1207.95 17.47 o 4 3 0 318.11 374.84 9.10 o 5 3 0 46.08 57.38 4.64 o 6 3 0 675.62 872.83 17.23 o 7 3 0 368.94 459.06 12.80 o 8 3 0 387.58 440.77 13.33 o 9 3 0 19.47 23.77 4.83 o 10 3 0 161.45 212.33 13.46 o 11 3 0 156.07 161.22 12.85 o 12 3 0 193.88 277.07 18.73 o 13 3 0 282.04 349.18 25.66 o 14 3 0 94.77 133.79 20.29 o 0 4 0 15617.46 18295.39 307.89 o 1 4 0 2809.97 3238.64 44.73 o 2 4 0 2518.49 2776.36 35.86 o 3 4 0 8401.67 10163.24 96.12 o 4 4 0 739.74 696.35 13.44 o 5 4 0 120.20 154.29 8.40 o 6 4 0 666.07 801.18 16.89 o 7 4 0 420.17 523.15 13.79 o 8 4 0 5.25 12.32 3.40 o 9 4 0 64.99 78.92 7.46 o 10 4 0 419.15 439.97 17.03 o 11 4 0 403.95 401.22 18.36 o 12 4 0 6.06 22.91 7.11 o 13 4 0 1.91 6.85 10.51 o 14 4 0 17.51 53.31 13.74 o 1 5 0 1458.81 1803.27 29.32 o 2 5 0 503.04 602.26 12.83 o 3 5 0 94.30 147.98 6.21 o 4 5 0 328.10 434.83 12.26 o 5 5 0 312.82 328.21 9.62 o 6 5 0 47.84 41.82 4.60 o 7 5 0 3.28 2.35 2.71 o 8 5 0 106.46 119.10 8.22 o 9 5 0 203.24 237.17 13.29 o 10 5 0 196.97 218.04 13.58 o 11 5 0 59.47 70.17 9.93 o 12 5 0 131.62 190.96 20.17 o 13 5 0 3.66 13.49 8.91 o 0 6 0 2729.62 3429.03 70.72 o 1 6 0 3.62 9.96 2.91 o 2 6 0 2365.71 2578.92 40.57 o 3 6 0 15.93 37.24 4.91 o 4 6 0 934.92 1194.79 18.52 o 5 6 0 51.69 91.74 5.53 o 6 6 0 472.53 643.82 19.70 o 7 6 0 19.86 20.98 3.79 o 8 6 0 25.11 39.01 5.34 o 9 6 0 22.34 18.75 5.51 o 10 6 0 191.42 192.93 15.35 o 11 6 0 581.88 589.12 33.12 o 12 6 0 24.60 36.71 11.39 o 13 6 0 0.00 0.00 8.69 o 1 7 0 968.09 1220.12 24.68 o 2 7 0 826.11 1010.83 22.03 o 3 7 0 194.56 233.06 11.61 o 4 7 0 25.15 47.94 7.66 o 5 7 0 6.94 15.04 2.92 o 6 7 0 0.00 4.69 2.54 o 7 7 0 6.06 11.79 3.50 o 8 7 0 145.41 185.36 11.78 o 9 7 0 45.32 42.20 12.59 o 10 7 0 1.06 19.81 7.60 o 11 7 0 96.08 129.17 16.63 o 12 7 0 394.77 435.06 30.68 o 13 7 0 0.22 13.03 11.83 o 0 8 0 3413.31 4096.75 86.58 o 1 8 0 986.89 1257.42 26.41 o 2 8 0 30.95 39.51 5.39 o 3 8 0 239.63 295.77 12.41 o 4 8 0 259.93 253.19 10.66 o 5 8 0 19.67 23.88 3.94 o 6 8 0 43.13 48.03 5.14 o 7 8 0 612.54 640.92 21.15 o 8 8 0 31.61 38.73 6.77 o 9 8 0 131.38 125.04 15.37 o 10 8 0 108.24 90.22 13.42 o 11 8 0 68.77 69.55 12.78 o 12 8 0 9.49 2.38 8.76 o 13 8 0 31.87 45.52 14.60 o 1 9 0 408.32 473.51 15.72 o 2 9 0 49.95 78.75 8.11 o 3 9 0 457.49 504.22 16.44 o 4 9 0 15.50 22.24 4.86 o 5 9 0 196.68 194.72 9.80 o 6 9 0 75.19 97.43 8.51 o 7 9 0 1605.27 1677.66 45.73 o 8 9 0 9.82 20.82 7.90 o 9 9 0 240.20 220.15 20.62 o 10 9 0 255.85 314.20 33.74 o 11 9 0 489.60 496.86 36.99 o 12 9 0 31.92 41.64 11.96 o 0 10 0 697.12 667.48 56.30 o 1 10 0 171.69 234.07 13.04 o 2 10 0 454.49 577.69 18.47 o 3 10 0 45.54 44.93 6.58 o 4 10 0 275.88 309.64 17.21 o 5 10 0 717.44 771.69 22.28 o 6 10 0 44.62 74.05 11.26 o 7 10 0 223.45 248.66 34.46 o 8 10 0 196.52 215.25 20.04 o 9 10 0 202.04 233.18 21.75 o 10 10 0 82.48 94.44 15.23 o 11 10 0 0.60 0.44 11.03 o 12 10 0 123.91 137.78 18.96 o 1 11 0 523.22 583.06 20.53 o 2 11 0 90.40 113.27 10.17 o 3 11 0 47.68 72.38 8.13 o 4 11 0 711.12 811.87 23.53 o 5 11 0 940.30 964.56 38.04 o 6 11 0 176.65 193.50 21.98 o 7 11 0 422.49 433.34 26.70 o 8 11 0 17.04 24.60 8.98 o 9 11 0 834.32 780.30 34.00 o 10 11 0 24.76 26.31 10.56 o 11 11 0 24.94 51.02 19.74 o 12 11 0 2.63 3.03 10.68 o 0 12 0 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601.61 623.71 27.26 o 4 15 0 0.17 3.79 9.19 o 5 15 0 109.09 114.28 27.75 o 6 15 0 697.77 800.98 43.13 o 7 15 0 190.34 266.20 31.20 o 8 15 0 14.41 26.38 14.22 o 9 15 0 124.24 142.54 24.17 o 0 16 0 78.11 145.84 26.80 o 1 16 0 152.80 135.69 17.68 o 2 16 0 10.49 7.94 6.81 o 3 16 0 0.33 3.79 6.55 o 4 16 0 121.64 119.50 19.80 o 5 16 0 177.10 172.23 24.52 o 6 16 0 0.55 0.00 10.03 o 7 16 0 0.00 0.00 20.26 o 8 16 0 437.56 503.29 43.08 o 1 17 0 23.93 31.33 10.63 o 2 17 0 54.27 63.43 13.86 o 3 17 0 2.11 5.70 11.07 o 4 17 0 9.07 27.88 11.70 o 5 17 0 27.55 62.31 14.71 o 6 17 0 0.28 10.10 11.46 o 7 17 0 1031.49 1144.62 56.62 o 0 18 0 267.25 283.83 39.79 o 1 18 0 344.69 364.35 30.93 o 2 18 0 130.65 158.23 21.39 o 3 18 0 1.08 0.00 12.08 o 4 18 0 19.09 20.18 25.91 o 5 18 0 59.88 103.85 20.38 o 6 18 0 20.56 26.23 13.44 o 1 19 0 2.53 4.80 9.89 o 2 19 0 5.40 27.28 13.35 o 3 19 0 5.40 18.26 15.88 o 4 19 0 77.14 108.01 28.39 o 5 19 0 103.27 134.61 30.39 o 0 20 0 36.39 63.53 16.67 o 1 20 0 24.00 65.54 14.05 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4.15 o 7 4 1 851.78 722.87 17.18 o 8 4 1 61.40 52.03 7.80 o 9 4 1 2.19 4.53 3.71 o 10 4 1 33.55 50.36 7.64 o 11 4 1 192.91 229.96 17.88 o 12 4 1 47.97 67.07 10.99 o 13 4 1 24.34 32.44 8.69 o -13 5 1 37.11 88.18 16.36 o -12 5 1 445.17 443.31 27.48 o -11 5 1 420.71 408.98 22.62 o -10 5 1 526.07 446.67 20.96 o -9 5 1 1.05 1.47 5.15 o -8 5 1 34.05 22.00 4.50 o -7 5 1 238.98 250.12 11.31 o -6 5 1 8.24 18.22 3.73 o -5 5 1 143.50 146.69 6.21 o -4 5 1 1464.02 1539.71 40.25 o -3 5 1 578.01 553.86 10.71 o -2 5 1 660.85 655.52 11.58 o -1 5 1 250.72 268.05 9.68 o 0 5 1 328.15 322.43 8.18 o 1 5 1 3451.20 3595.68 51.97 o 2 5 1 2726.01 2823.37 43.95 o 3 5 1 168.29 184.39 7.44 o 4 5 1 1191.35 1180.76 28.13 o 5 5 1 610.32 700.18 15.06 o 6 5 1 204.82 230.57 11.23 o 7 5 1 901.03 849.15 29.81 o 8 5 1 323.33 271.05 12.44 o 9 5 1 153.84 154.74 12.84 o 10 5 1 63.37 61.22 9.30 o 11 5 1 86.38 87.39 11.31 o 12 5 1 266.95 286.63 26.09 o 13 5 1 160.42 188.56 18.27 o -13 6 1 18.11 19.79 10.51 o -12 6 1 193.40 182.59 20.41 o -11 6 1 39.22 31.51 8.24 o -10 6 1 45.19 62.34 9.24 o -9 6 1 415.50 395.15 34.75 o -8 6 1 151.51 169.36 10.80 o -7 6 1 475.45 471.09 14.69 o -6 6 1 246.90 242.99 8.80 o -5 6 1 654.86 722.57 16.67 o -4 6 1 2334.63 2300.56 31.19 o -3 6 1 368.32 310.88 8.25 o -2 6 1 31.13 29.18 3.60 o -1 6 1 2060.65 1986.84 28.48 o 0 6 1 1980.01 1911.25 32.06 o 1 6 1 2405.52 2336.67 38.12 o 2 6 1 25.70 37.63 5.10 o 3 6 1 113.64 96.22 5.50 o 4 6 1 2376.96 2361.12 36.20 o 5 6 1 150.11 166.22 7.79 o 6 6 1 45.11 41.50 4.70 o 7 6 1 16.98 18.28 5.45 o 8 6 1 1061.19 990.99 33.22 o 9 6 1 26.57 26.56 5.98 o 10 6 1 9.80 20.35 6.39 o 11 6 1 0.25 0.00 4.94 o 12 6 1 51.30 54.05 10.21 o 13 6 1 172.97 180.15 21.15 o -13 7 1 139.72 119.49 20.95 o -12 7 1 6.52 15.11 9.19 o -11 7 1 114.48 63.43 12.51 o -10 7 1 154.55 155.92 14.20 o -9 7 1 384.89 356.20 19.50 o -8 7 1 0.12 5.04 4.39 o -7 7 1 405.51 381.08 20.57 o -6 7 1 123.00 129.80 8.81 o -5 7 1 1.83 0.00 2.90 o -4 7 1 71.36 83.47 5.33 o -3 7 1 588.55 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