#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/98/2219821.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_2219821_Fobs loop_ _publ_author_name 'Cheng, Hua' 'Li, Huisheng' _publ_section_title ; (m-Phenylenedimethylene)diammonium dichloride ; _journal_coeditor_code CV2456 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2060 _journal_volume 64 _journal_year 2008 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 103.539 _cell_angle_gamma 90.000 _cell_length_a 27.5859 _cell_length_b 13.1594 _cell_length_c 8.8324 _exptl_crystal_F_000 1320.00 _reflns_d_resolution_high 0.8107 _[local]_cod_data_source_file cv2456Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 080904am in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 360.44 _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' '-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 2 0 0 589.95 196.04 71.32 o 4 0 0 614.64 706.45 30.00 o 6 0 0 971.26 1040.75 38.02 o 8 0 0 15590.50 17171.88 572.23 o 10 0 0 17803.90 20241.65 862.86 o 12 0 0 25144.55 27717.33 1146.97 o 14 0 0 24071.49 27210.24 1022.11 o 16 0 0 24.34 46.40 8.93 o 18 0 0 3332.85 3998.87 173.59 o 20 0 0 216.22 206.53 18.16 o 22 0 0 4369.99 4385.71 226.69 o 24 0 0 0.54 -5.52 8.85 o 26 0 0 2.92 2.71 11.47 o 28 0 0 58.55 55.88 19.09 o 30 0 0 75.48 112.40 25.24 o 32 0 0 97.47 89.62 25.23 o 1 1 0 221.65 173.93 57.38 o 3 1 0 137.14 204.32 7.64 o 5 1 0 1477.10 1479.17 67.80 o 7 1 0 38216.90 42675.85 1700.52 o 9 1 0 6605.22 7309.82 203.84 o 11 1 0 1209.96 1258.44 32.89 o 13 1 0 186.65 154.94 8.75 o 15 1 0 4372.65 5027.06 94.09 o 17 1 0 1478.44 1547.16 32.76 o 19 1 0 1022.13 905.11 51.66 o 21 1 0 3295.47 3440.34 110.45 o 23 1 0 80.71 81.24 12.04 o 25 1 0 1982.24 2099.07 96.72 o 27 1 0 25.91 48.61 11.43 o 29 1 0 0.21 -1.86 9.54 o 31 1 0 569.96 555.75 32.47 o 33 1 0 114.17 143.66 22.34 o 0 2 0 3043.25 3569.42 103.80 o 2 2 0 32078.58 33665.71 2188.39 o 4 2 0 1517.96 2047.21 70.60 o 6 2 0 34466.91 39595.86 1144.00 o 8 2 0 17175.03 19360.58 638.14 o 10 2 0 3206.59 3483.43 100.28 o 12 2 0 728.95 812.69 20.23 o 14 2 0 392.33 412.87 15.78 o 16 2 0 820.19 809.88 20.40 o 18 2 0 1147.90 1078.31 28.70 o 20 2 0 7442.31 7629.87 268.33 o 22 2 0 1.69 5.70 5.36 o 24 2 0 3296.84 3264.22 140.62 o 26 2 0 18.37 22.44 8.88 o 28 2 0 17.64 21.62 10.67 o 30 2 0 20.96 20.51 12.04 o 32 2 0 178.75 176.77 23.32 o 1 3 0 4549.22 7484.56 236.27 o 3 3 0 1431.44 1160.64 100.95 o 5 3 0 25667.56 31217.23 1253.31 o 7 3 0 8071.01 8743.28 279.11 o 9 3 0 286.66 336.43 16.44 o 11 3 0 16370.78 16447.88 560.77 o 13 3 0 8348.80 8442.35 213.34 o 15 3 0 2342.60 2333.49 60.06 o 17 3 0 21553.53 21494.75 949.48 o 19 3 0 1363.55 1372.78 41.91 o 21 3 0 2683.53 2582.34 100.78 o 23 3 0 72.15 69.65 10.75 o 25 3 0 1210.69 1104.20 36.41 o 27 3 0 77.30 69.96 13.43 o 29 3 0 19.65 11.78 11.01 o 31 3 0 311.82 319.87 28.04 o 0 4 0 3686.68 4578.93 160.48 o 2 4 0 1355.59 1542.82 56.77 o 4 4 0 4003.61 3770.05 219.18 o 6 4 0 7794.63 8207.49 363.35 o 8 4 0 1730.30 2223.43 76.37 o 10 4 0 401.22 311.74 10.50 o 12 4 0 199.94 159.46 8.48 o 14 4 0 9367.89 9572.85 345.31 o 16 4 0 202.42 202.79 13.09 o 18 4 0 1525.02 1563.94 59.47 o 20 4 0 131.45 162.62 13.89 o 22 4 0 399.33 317.99 50.91 o 24 4 0 251.12 228.49 18.04 o 26 4 0 1224.94 1179.47 48.38 o 28 4 0 329.91 339.23 26.31 o 30 4 0 934.53 852.73 48.38 o 32 4 0 294.02 358.13 33.78 o 1 5 0 3864.98 4452.53 89.11 o 3 5 0 28098.04 31982.92 1161.06 o 5 5 0 1550.35 1569.45 77.30 o 7 5 0 8732.20 8325.11 515.17 o 9 5 0 295.11 244.17 17.99 o 11 5 0 10002.52 10479.11 451.34 o 13 5 0 867.61 943.35 48.95 o 15 5 0 1373.62 1395.00 33.06 o 17 5 0 213.25 224.38 14.36 o 19 5 0 1833.49 1791.73 69.36 o 21 5 0 780.31 741.92 31.91 o 23 5 0 107.37 137.12 14.31 o 25 5 0 2317.40 2042.43 88.75 o 27 5 0 242.72 232.96 24.64 o 29 5 0 0.04 -6.67 15.39 o 31 5 0 24.87 48.85 21.68 o 0 6 0 24193.91 26368.44 792.11 o 2 6 0 4468.58 4354.11 108.94 o 4 6 0 24334.45 26960.65 959.30 o 6 6 0 19011.62 19402.11 1049.04 o 8 6 0 9694.51 10185.61 743.49 o 10 6 0 5351.46 5328.58 248.88 o 12 6 0 1367.96 1159.60 36.35 o 14 6 0 48.85 66.33 9.46 o 16 6 0 656.29 665.67 28.07 o 18 6 0 1490.39 1490.36 68.16 o 20 6 0 2463.34 2320.29 93.29 o 22 6 0 1913.06 1890.62 89.23 o 24 6 0 7.85 20.85 10.65 o 26 6 0 254.45 271.47 29.65 o 28 6 0 114.11 144.78 29.40 o 30 6 0 16.74 37.55 21.23 o 1 7 0 2689.20 2513.06 42.32 o 3 7 0 2766.68 2744.44 80.37 o 5 7 0 1779.74 2180.37 86.25 o 7 7 0 2540.13 2830.21 157.08 o 9 7 0 7894.79 5633.84 1436.27 o 11 7 0 1814.03 1748.38 74.05 o 13 7 0 4563.92 4324.57 264.54 o 15 7 0 2577.65 2360.53 117.24 o 17 7 0 61.94 68.46 11.54 o 19 7 0 2050.32 1871.19 78.77 o 21 7 0 0.07 10.33 8.63 o 23 7 0 357.73 414.48 32.95 o 25 7 0 618.00 664.31 56.87 o 27 7 0 1421.22 1554.73 66.14 o 29 7 0 61.98 58.52 24.00 o 0 8 0 4112.56 4625.58 139.48 o 2 8 0 744.85 893.88 18.93 o 4 8 0 19.36 25.04 4.52 o 6 8 0 1149.62 998.19 45.94 o 8 8 0 306.85 278.02 14.82 o 10 8 0 633.90 651.08 90.09 o 12 8 0 3629.96 3520.33 153.83 o 14 8 0 481.36 489.55 35.61 o 16 8 0 230.97 247.04 19.83 o 18 8 0 1.06 -1.41 7.26 o 20 8 0 2072.40 2264.93 104.94 o 22 8 0 1590.54 1507.31 55.05 o 24 8 0 18.63 27.86 15.18 o 26 8 0 878.96 861.26 46.48 o 28 8 0 126.70 165.76 27.32 o 1 9 0 318.37 319.30 22.94 o 3 9 0 3648.52 4081.79 52.25 o 5 9 0 10406.17 11217.33 388.59 o 7 9 0 4968.71 4820.04 152.67 o 9 9 0 923.61 959.28 49.58 o 11 9 0 8195.49 8242.48 407.37 o 13 9 0 12.20 12.48 7.86 o 15 9 0 2024.80 1884.94 103.75 o 17 9 0 220.69 240.98 24.70 o 19 9 0 581.29 651.65 36.42 o 21 9 0 10.76 20.07 13.85 o 23 9 0 740.49 817.45 44.02 o 25 9 0 68.88 93.47 21.82 o 27 9 0 273.68 314.23 35.12 o 0 10 0 9.18 7.87 9.23 o 2 10 0 8.13 5.67 6.76 o 4 10 0 748.65 486.20 169.90 o 6 10 0 88.75 73.25 12.67 o 8 10 0 4.11 7.62 5.70 o 10 10 0 2379.47 2181.36 127.74 o 12 10 0 793.95 741.43 36.22 o 14 10 0 1370.88 564.64 446.92 o 16 10 0 88.17 94.14 18.17 o 18 10 0 10.53 26.09 13.25 o 20 10 0 759.94 802.63 41.81 o 22 10 0 17.88 37.44 16.88 o 24 10 0 102.48 104.83 23.14 o 26 10 0 1252.76 1306.00 58.42 o 1 11 0 3043.29 2845.39 74.93 o 3 11 0 67.27 41.83 10.46 o 5 11 0 4479.43 4614.95 92.39 o 7 11 0 377.98 303.66 28.41 o 9 11 0 756.66 741.04 39.39 o 11 11 0 463.62 416.40 58.33 o 13 11 0 2521.67 2677.57 234.54 o 15 11 0 276.42 220.16 29.38 o 17 11 0 1155.09 1220.44 49.17 o 19 11 0 74.30 81.58 19.07 o 21 11 0 44.90 55.20 19.48 o 23 11 0 5.87 5.13 15.33 o 0 12 0 506.55 544.16 47.89 o 2 12 0 623.57 704.97 41.16 o 4 12 0 207.39 121.47 56.52 o 6 12 0 7175.91 6951.73 401.72 o 8 12 0 589.55 646.30 50.30 o 10 12 0 627.81 739.75 54.64 o 12 12 0 1439.47 1409.10 75.78 o 14 12 0 384.16 368.18 47.29 o 16 12 0 58.68 57.48 24.16 o 18 12 0 66.61 77.97 28.24 o 20 12 0 193.18 266.64 46.52 o 22 12 0 40.41 49.58 27.20 o 1 13 0 25.76 24.21 11.59 o 3 13 0 64.63 80.05 17.91 o 5 13 0 245.68 176.67 21.45 o 7 13 0 22.29 8.36 16.88 o 9 13 0 563.30 616.41 92.51 o 11 13 0 84.66 86.80 27.58 o 13 13 0 38.53 64.77 26.54 o 15 13 0 824.70 880.63 103.94 o 17 13 0 230.29 259.94 69.11 o 19 13 0 1248.00 1414.03 86.87 o 0 14 0 3510.52 3361.41 128.43 o 2 14 0 138.29 120.85 20.90 o 4 14 0 248.00 264.79 32.91 o 6 14 0 4.23 25.90 18.75 o 8 14 0 32.26 6.88 18.07 o 10 14 0 14.83 17.62 20.61 o 12 14 0 1472.44 1347.13 112.10 o 14 14 0 318.18 402.16 53.85 o 16 14 0 268.35 329.42 76.18 o 1 15 0 505.32 574.84 55.79 o 3 15 0 89.26 101.67 30.75 o 5 15 0 436.97 478.02 54.25 o 7 15 0 181.64 181.27 39.36 o 9 15 0 128.96 155.78 37.33 o 11 15 0 245.38 192.74 42.67 o 0 16 0 605.52 531.12 81.63 o 2 16 0 2.34 18.50 30.47 o 4 16 0 1163.90 1150.39 111.01 o -33 1 1 0.30 8.82 13.05 o -31 1 1 972.09 926.67 38.50 o -29 1 1 0.15 12.85 9.99 o -27 1 1 810.51 770.00 31.84 o -25 1 1 1089.44 981.98 33.75 o -23 1 1 2930.96 2928.03 65.46 o -21 1 1 227.59 237.00 14.16 o -19 1 1 288.02 344.38 14.54 o -17 1 1 23.43 20.46 4.98 o -15 1 1 304.23 225.89 17.43 o -13 1 1 6721.93 7455.83 161.44 o -11 1 1 9905.95 11874.07 420.54 o -9 1 1 95.58 100.98 6.11 o -7 1 1 21304.96 26367.60 784.05 o -5 1 1 155.11 71.18 3.86 o -3 1 1 188.68 165.77 8.34 o -1 1 1 4092.10 4036.41 136.39 o 1 1 1 73.28 80.09 27.56 o 3 1 1 598.55 590.83 36.48 o 5 1 1 78875.55 81943.31 5035.52 o 7 1 1 49170.33 57259.73 2987.34 o 9 1 1 2045.07 1811.98 80.52 o 11 1 1 8781.50 9352.36 438.46 o 13 1 1 13494.11 15993.79 645.22 o 15 1 1 13194.33 15315.73 660.80 o 17 1 1 22.19 28.84 6.15 o 19 1 1 5574.28 5762.60 244.02 o 21 1 1 956.95 963.87 62.08 o 23 1 1 87.50 110.10 14.13 o 25 1 1 75.40 59.95 12.58 o 27 1 1 3236.57 3122.27 182.25 o 29 1 1 4.05 -1.76 9.59 o 31 1 1 2.74 4.25 13.01 o -32 2 1 38.50 49.51 14.74 o -30 2 1 1073.95 921.99 37.80 o -28 2 1 767.61 762.69 32.43 o -26 2 1 24.29 24.28 9.41 o -24 2 1 14.73 25.52 8.11 o -22 2 1 384.77 410.96 19.21 o -20 2 1 60.65 67.30 15.54 o -18 2 1 75.69 73.18 10.70 o -16 2 1 5658.80 5939.51 93.21 o -14 2 1 3293.80 3642.91 93.24 o -12 2 1 2134.10 1995.79 59.08 o -10 2 1 19306.92 20959.84 553.10 o -8 2 1 477.83 533.42 24.89 o -6 2 1 44683.54 49235.27 1480.07 o -4 2 1 10182.96 11770.60 318.24 o -2 2 1 4.01 6.08 1.59 o 0 2 1 236.68 228.75 13.66 o 2 2 1 135.38 118.53 14.16 o 4 2 1 1431.98 1454.11 49.19 o 6 2 1 20265.93 24212.35 1219.17 o 8 2 1 1285.75 1354.53 73.63 o 10 2 1 363.34 418.57 18.02 o 12 2 1 14.61 10.11 3.93 o 14 2 1 2250.92 2478.19 107.62 o 16 2 1 2396.28 2619.27 143.75 o 18 2 1 2.36 7.11 4.92 o 20 2 1 395.42 391.98 18.31 o 22 2 1 599.99 603.33 29.42 o 24 2 1 162.69 127.83 15.45 o 26 2 1 773.16 701.69 49.85 o 28 2 1 639.61 631.33 70.26 o 30 2 1 137.07 143.51 22.00 o -33 3 1 39.70 59.45 17.34 o -31 3 1 41.02 35.37 13.32 o -29 3 1 305.63 296.14 24.96 o -27 3 1 1439.76 1314.13 45.35 o -25 3 1 1754.39 1718.18 50.32 o -23 3 1 28.19 30.66 7.99 o -21 3 1 153.67 153.48 13.55 o -19 3 1 176.46 176.74 13.51 o -17 3 1 7777.23 8090.91 161.72 o -15 3 1 213.84 235.06 11.57 o -13 3 1 1454.40 1433.19 37.67 o -11 3 1 977.82 953.52 32.18 o -9 3 1 4567.58 4603.78 120.22 o -7 3 1 2099.29 2301.91 64.38 o -5 3 1 329.66 441.65 15.27 o -3 3 1 16898.76 18796.27 781.62 o -1 3 1 2600.44 3050.61 162.82 o 1 3 1 11722.69 13125.06 383.67 o 3 3 1 3223.59 3444.19 137.69 o 5 3 1 2155.34 2217.02 86.64 o 7 3 1 1428.21 1603.89 71.25 o 9 3 1 30.41 28.85 4.96 o 11 3 1 203.51 239.30 11.93 o 13 3 1 4873.93 5079.53 270.08 o 15 3 1 186.95 168.66 14.41 o 17 3 1 17.09 4.94 4.73 o 19 3 1 74.23 86.16 10.07 o 21 3 1 1155.76 1167.01 47.05 o 23 3 1 240.39 251.80 19.98 o 25 3 1 713.94 637.13 35.52 o 27 3 1 0.07 -4.07 10.09 o 29 3 1 166.00 172.28 23.79 o 31 3 1 385.81 399.93 39.01 o -32 4 1 536.51 511.34 42.51 o -30 4 1 112.05 90.61 17.31 o -28 4 1 27.37 40.82 12.16 o -26 4 1 262.49 234.59 30.61 o -24 4 1 1860.11 1848.36 57.72 o -22 4 1 17.67 16.59 6.92 o -20 4 1 955.59 963.97 37.43 o -18 4 1 608.85 597.94 23.13 o -16 4 1 347.47 350.70 13.64 o -14 4 1 5704.23 5713.61 196.68 o -12 4 1 5359.29 5674.16 179.76 o -10 4 1 14287.27 13845.71 411.57 o -8 4 1 1457.65 1752.87 51.93 o -6 4 1 47303.85 50531.32 2019.31 o -4 4 1 1004.30 922.72 32.17 o -2 4 1 14197.60 14973.79 1175.36 o 0 4 1 51.09 55.45 3.65 o 2 4 1 2752.36 2983.46 124.36 o 4 4 1 7022.88 7573.58 307.90 o 6 4 1 3076.47 3513.49 237.67 o 8 4 1 527.88 649.35 22.45 o 10 4 1 6018.95 6440.72 282.93 o 12 4 1 114.57 87.07 9.24 o 14 4 1 391.60 426.73 20.77 o 16 4 1 270.88 387.49 19.07 o 18 4 1 38.38 47.83 7.86 o 20 4 1 565.47 559.22 23.48 o 22 4 1 641.49 600.21 34.72 o 24 4 1 272.15 286.92 28.04 o 26 4 1 838.02 767.19 58.12 o 28 4 1 29.58 36.11 17.03 o 30 4 1 321.24 358.62 36.37 o -31 5 1 185.91 182.09 27.92 o -29 5 1 13.44 11.44 13.96 o -27 5 1 862.74 885.36 38.66 o -25 5 1 465.21 423.28 23.03 o -23 5 1 31.28 35.65 8.71 o -21 5 1 4638.82 4485.36 137.72 o -19 5 1 701.55 722.70 24.56 o -17 5 1 1779.08 1646.79 76.75 o -15 5 1 496.81 476.03 15.11 o -13 5 1 389.11 371.48 12.75 o -11 5 1 401.47 459.58 17.23 o -9 5 1 412.00 414.14 20.52 o -7 5 1 574.56 583.81 31.98 o -5 5 1 0.95 5.21 3.22 o -3 5 1 8124.80 8399.68 533.38 o -1 5 1 22538.27 24892.78 578.94 o 1 5 1 4503.75 4699.07 109.18 o 3 5 1 4334.07 3870.27 144.01 o 5 5 1 7441.43 7847.14 325.87 o 7 5 1 4000.46 3434.09 758.84 o 9 5 1 256.13 246.79 9.95 o 11 5 1 7761.83 7926.41 373.09 o 13 5 1 839.17 815.27 32.61 o 15 5 1 586.34 503.98 30.35 o 17 5 1 889.00 880.08 31.90 o 19 5 1 183.44 197.29 16.34 o 21 5 1 2399.91 2365.05 110.81 o 23 5 1 131.05 80.15 31.79 o 25 5 1 121.16 108.80 20.69 o 27 5 1 11.43 10.07 13.45 o 29 5 1 31.20 40.74 18.26 o -30 6 1 233.27 270.42 39.75 o -28 6 1 8.72 12.75 12.27 o -26 6 1 155.06 186.69 22.12 o -24 6 1 107.79 109.98 16.79 o -22 6 1 231.38 270.94 23.09 o -20 6 1 42.00 55.79 11.87 o -18 6 1 8.67 18.03 6.10 o -16 6 1 2227.48 2116.90 90.57 o -14 6 1 2050.09 1785.26 57.99 o -12 6 1 2121.82 2113.49 95.03 o -10 6 1 1288.44 1408.17 63.18 o -8 6 1 5033.08 5156.37 301.99 o -6 6 1 3619.65 3434.43 672.54 o -4 6 1 7961.24 8322.31 258.58 o -2 6 1 2917.43 3190.74 132.76 o 0 6 1 10293.46 11025.47 204.94 o 2 6 1 3881.39 4278.33 123.25 o 4 6 1 3448.39 3401.48 151.57 o 6 6 1 149.86 173.38 9.24 o 8 6 1 80.07 64.27 10.97 o 10 6 1 3763.48 3556.80 154.75 o 12 6 1 50.80 34.52 6.98 o 14 6 1 4047.23 3910.44 161.84 o 16 6 1 5942.66 5883.94 271.14 o 18 6 1 2881.84 2874.89 126.31 o 20 6 1 969.76 1015.96 61.44 o 22 6 1 12.88 17.31 10.47 o 24 6 1 334.64 353.42 29.25 o 26 6 1 4.89 13.39 16.95 o 28 6 1 29.42 9.84 17.77 o -29 7 1 1.80 8.72 15.55 o -27 7 1 5.79 6.57 12.18 o -25 7 1 402.01 449.13 31.25 o -23 7 1 40.33 66.22 13.82 o -21 7 1 1636.36 1618.29 62.26 o -19 7 1 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