#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/35/2203518.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_2203518_Fobs loop_ _publ_author_name 'Lu, Liping' 'Zhang, Hongmei' 'Feng, Sisi' 'Zhu, Miaoli' _publ_section_title ; N,N-Dimethylbiguanidium bromide ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o640 _journal_page_last o641 _journal_volume 60 _journal_year 2004 _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 114.807 _cell_angle_gamma 90.000 _cell_length_a 8.2094 _cell_length_b 14.2032 _cell_length_c 8.1261 _exptl_crystal_F_000 424.00 _reflns_d_resolution_high 0.8406 _[local]_cod_data_source_file wn6232Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' LLO9 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 189.49 _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 1 0 0 31.91 39.87 3.79 o 2 0 0 7004.38 6855.54 359.82 o 3 0 0 12535.60 11026.06 356.22 o 4 0 0 4039.12 3957.00 74.15 o 5 0 0 313.19 293.63 22.83 o 6 0 0 3145.47 3009.66 71.82 o 7 0 0 712.49 737.73 43.37 o 8 0 0 101.20 114.13 25.51 o 1 1 0 368.88 421.30 12.41 o 2 1 0 1169.39 1125.05 54.82 o 3 1 0 592.46 621.79 30.85 o 4 1 0 0.58 0.00 2.47 o 5 1 0 9.45 4.88 7.15 o 6 1 0 0.39 0.00 8.86 o 7 1 0 290.22 282.66 22.02 o 8 1 0 382.47 374.45 34.42 o 0 2 0 396.84 444.08 19.21 o 1 2 0 12626.15 9373.17 1109.53 o 2 2 0 753.68 906.20 58.36 o 3 2 0 7627.10 7882.08 286.27 o 4 2 0 3581.68 3676.18 190.28 o 5 2 0 6.47 8.15 7.38 o 6 2 0 1760.40 1707.17 46.61 o 7 2 0 1987.48 1905.21 45.69 o 8 2 0 0.69 0.00 12.30 o 1 3 0 3446.69 2907.06 450.20 o 2 3 0 7306.40 6575.55 344.01 o 3 3 0 108.04 126.93 8.03 o 4 3 0 1018.70 1095.77 35.55 o 5 3 0 373.66 379.54 18.22 o 6 3 0 133.23 133.08 26.09 o 7 3 0 228.47 228.44 20.42 o 8 3 0 52.57 57.62 16.17 o 0 4 0 5533.13 4505.62 182.98 o 1 4 0 2459.23 2488.73 194.78 o 2 4 0 148.31 152.38 6.27 o 3 4 0 4651.25 4401.82 54.85 o 4 4 0 3449.90 3573.26 111.46 o 5 4 0 131.08 131.74 14.49 o 6 4 0 1852.23 1844.51 127.99 o 7 4 0 502.63 465.74 28.70 o 8 4 0 15.72 14.75 14.72 o 1 5 0 24.05 33.25 4.13 o 2 5 0 397.05 378.22 16.37 o 3 5 0 2046.33 1975.26 67.32 o 4 5 0 361.47 352.99 15.31 o 5 5 0 1421.86 1454.03 97.24 o 6 5 0 168.25 157.70 17.16 o 7 5 0 73.07 60.15 21.46 o 8 5 0 213.33 205.92 22.60 o 0 6 0 3387.84 2793.70 43.26 o 1 6 0 2138.96 2261.76 141.22 o 2 6 0 1310.55 1201.64 62.90 o 3 6 0 2736.42 2637.51 133.94 o 4 6 0 354.71 368.91 20.53 o 5 6 0 14.29 18.29 8.62 o 6 6 0 322.23 338.38 22.57 o 7 6 0 1115.79 1090.84 78.43 o 8 6 0 18.48 29.25 16.58 o 1 7 0 3759.45 3541.74 164.74 o 2 7 0 2091.03 2090.40 86.94 o 3 7 0 2.00 0.20 4.72 o 4 7 0 560.51 542.56 17.55 o 5 7 0 637.21 628.49 18.91 o 6 7 0 302.64 289.41 22.33 o 7 7 0 100.71 105.02 19.91 o 8 7 0 170.67 154.03 22.41 o 0 8 0 5918.32 4975.18 227.79 o 1 8 0 384.42 326.43 12.72 o 2 8 0 123.93 96.44 29.11 o 3 8 0 3463.07 3341.50 98.02 o 4 8 0 571.82 534.12 18.20 o 5 8 0 76.45 83.58 15.54 o 6 8 0 812.23 801.82 33.63 o 7 8 0 192.79 199.54 22.67 o 1 9 0 3267.35 3327.72 52.52 o 2 9 0 1939.76 1912.49 116.86 o 3 9 0 71.22 78.54 8.56 o 4 9 0 222.51 215.70 20.29 o 5 9 0 2240.08 2066.51 50.26 o 6 9 0 66.90 79.14 14.15 o 7 9 0 3.48 0.00 14.18 o 0 10 0 295.56 305.04 21.92 o 1 10 0 342.13 356.07 30.03 o 2 10 0 195.10 190.24 17.04 o 3 10 0 23.36 40.22 11.38 o 4 10 0 1166.11 1159.60 39.49 o 5 10 0 46.26 50.67 15.57 o 6 10 0 449.09 427.30 24.71 o 7 10 0 33.96 24.52 16.90 o 1 11 0 1099.39 1055.74 49.43 o 2 11 0 3429.04 3369.67 99.74 o 3 11 0 366.14 355.16 21.02 o 4 11 0 1760.94 1664.11 48.35 o 5 11 0 869.41 830.42 37.74 o 6 11 0 319.91 275.74 22.41 o 0 12 0 223.49 278.08 35.56 o 1 12 0 25.18 22.22 11.50 o 2 12 0 59.31 65.05 13.84 o 3 12 0 246.23 280.74 20.55 o 4 12 0 88.96 87.38 19.33 o 5 12 0 1.72 0.00 16.01 o 6 12 0 0.95 0.00 16.80 o 1 13 0 1214.79 1257.82 93.51 o 2 13 0 1159.56 1173.15 36.07 o 3 13 0 37.65 49.51 17.71 o 4 13 0 313.16 316.96 51.57 o 5 13 0 611.28 624.55 42.82 o 0 14 0 2.32 0.00 22.95 o 1 14 0 24.05 26.22 13.84 o 2 14 0 15.13 4.03 13.24 o 3 14 0 7.24 2.50 16.23 o 4 14 0 0.24 0.00 16.56 o 1 15 0 810.82 783.26 68.27 o 2 15 0 695.48 773.81 73.17 o 3 15 0 6.66 1.13 17.65 o 4 15 0 224.93 250.45 29.73 o 0 16 0 151.62 181.12 41.39 o 1 16 0 1.20 12.81 21.04 o 2 16 0 13.09 5.20 15.00 o -9 1 1 406.85 405.95 29.34 o -8 1 1 1365.79 1325.22 41.50 o -7 1 1 54.75 35.50 15.69 o -6 1 1 1478.05 1474.26 48.28 o -5 1 1 4221.91 4269.04 129.17 o -4 1 1 1693.29 1696.65 53.99 o -3 1 1 5147.29 4621.48 543.57 o -2 1 1 5928.09 5938.36 177.85 o -1 1 1 2299.12 2464.79 27.19 o 0 1 1 5.33 17.09 3.59 o 1 1 1 5948.84 5741.98 190.10 o 2 1 1 12689.53 11077.59 357.97 o 3 1 1 182.45 196.01 6.59 o 4 1 1 2596.55 2648.93 35.57 o 5 1 1 3205.82 3114.01 48.82 o 6 1 1 173.98 162.79 16.48 o 7 1 1 675.67 668.58 30.40 o 8 1 1 536.05 515.87 30.14 o -9 2 1 0.29 0.00 14.67 o -8 2 1 0.56 2.27 12.69 o -7 2 1 76.30 79.80 13.88 o -6 2 1 546.65 565.25 30.50 o -5 2 1 1254.75 1376.18 55.60 o -4 2 1 48.23 40.02 5.57 o -3 2 1 40.19 46.84 4.80 o -2 2 1 340.32 340.59 15.55 o -1 2 1 4.25 1.10 0.92 o 0 2 1 24.54 36.10 2.78 o 1 2 1 14.13 19.99 2.86 o 2 2 1 217.66 227.72 8.05 o 3 2 1 467.16 446.01 9.51 o 4 2 1 535.25 580.10 11.79 o 5 2 1 605.61 563.04 22.90 o 6 2 1 15.27 10.63 10.31 o 7 2 1 0.90 7.24 11.79 o 8 2 1 2.07 0.00 13.24 o -9 3 1 490.45 490.68 31.16 o -8 3 1 690.15 643.87 31.40 o -7 3 1 292.15 280.88 20.82 o -6 3 1 763.18 744.56 26.76 o -5 3 1 4654.67 4463.38 194.45 o -4 3 1 1828.13 1737.50 135.81 o -3 3 1 12.25 10.73 2.91 o -2 3 1 19953.96 16990.65 665.12 o -1 3 1 13565.17 11730.22 898.49 o 0 3 1 1787.58 2012.53 47.82 o 1 3 1 19582.49 17356.02 414.58 o 2 3 1 1149.28 1093.47 35.77 o 3 3 1 813.21 970.77 27.95 o 4 3 1 3134.03 3251.35 137.46 o 5 3 1 2469.46 2441.04 95.77 o 6 3 1 291.34 283.75 20.55 o 7 3 1 202.76 175.40 19.22 o 8 3 1 1073.26 1083.86 52.44 o -8 4 1 94.07 95.77 17.66 o -7 4 1 379.91 368.31 23.19 o -6 4 1 21.35 15.75 10.01 o -5 4 1 161.65 189.43 12.67 o -4 4 1 1253.46 1431.05 122.34 o -3 4 1 976.56 1092.39 60.64 o -2 4 1 387.87 383.28 9.01 o -1 4 1 2573.97 2758.90 24.82 o 0 4 1 3163.74 3294.25 104.84 o 1 4 1 90.95 97.94 4.56 o 2 4 1 733.55 838.88 30.53 o 3 4 1 502.93 550.75 23.04 o 4 4 1 46.70 41.15 7.52 o 5 4 1 43.49 48.83 8.94 o 6 4 1 224.81 202.90 30.50 o 7 4 1 260.25 267.24 23.35 o 8 4 1 18.49 20.12 16.05 o -8 5 1 673.11 679.80 34.00 o -7 5 1 245.50 226.87 20.64 o -6 5 1 757.00 820.49 29.77 o -5 5 1 2483.68 2365.36 147.75 o -4 5 1 1816.23 1967.96 110.59 o -3 5 1 649.95 639.56 22.19 o -2 5 1 8749.79 7618.54 513.76 o -1 5 1 3232.10 3263.13 28.60 o 0 5 1 1.75 3.33 5.18 o 1 5 1 4957.72 5284.26 138.64 o 2 5 1 8314.81 8522.89 398.61 o 3 5 1 8.25 17.64 5.95 o 4 5 1 1851.31 1865.17 71.17 o 5 5 1 2227.67 2386.76 101.52 o 6 5 1 168.11 175.80 18.15 o 7 5 1 480.63 454.07 28.20 o -8 6 1 1.92 0.00 14.11 o -7 6 1 537.43 525.02 27.85 o -6 6 1 828.44 773.58 68.08 o -5 6 1 2.43 1.94 7.04 o -4 6 1 1242.58 981.02 47.70 o -3 6 1 3323.92 1956.07 813.43 o -2 6 1 928.87 585.20 281.87 o -1 6 1 3586.69 3440.75 52.91 o 0 6 1 4293.21 4133.59 156.99 o 1 6 1 929.00 986.62 31.53 o 2 6 1 679.27 664.97 14.47 o 3 6 1 2729.22 2863.18 179.44 o 4 6 1 610.67 590.11 24.07 o 5 6 1 4.97 5.52 8.66 o 6 6 1 883.97 879.92 48.62 o 7 6 1 294.65 301.54 43.16 o -8 7 1 371.32 348.03 36.30 o -7 7 1 92.22 79.09 13.08 o -6 7 1 282.66 249.55 16.33 o -5 7 1 2396.27 2272.49 46.46 o -4 7 1 55.79 29.97 14.57 o -3 7 1 634.37 612.37 22.49 o -2 7 1 804.43 687.97 28.43 o -1 7 1 4129.33 4042.06 99.77 o 0 7 1 716.83 791.54 44.82 o 1 7 1 1411.90 1441.20 66.84 o 2 7 1 1934.83 2020.47 52.65 o 3 7 1 288.32 287.26 11.12 o 4 7 1 2012.92 2011.57 36.66 o 5 7 1 1255.79 1246.88 41.67 o 6 7 1 45.60 37.04 14.35 o 7 7 1 128.83 138.29 20.39 o -8 8 1 126.69 123.14 20.86 o -7 8 1 552.78 555.77 31.03 o -6 8 1 541.00 517.30 23.42 o -5 8 1 1.87 0.00 7.65 o -4 8 1 2376.85 2252.19 92.07 o -3 8 1 1972.46 1931.29 36.78 o -2 8 1 160.02 161.54 29.52 o -1 8 1 165.03 105.03 8.37 o 0 8 1 3249.18 2961.07 45.47 o 1 8 1 2232.35 2365.10 82.59 o 2 8 1 818.98 752.55 27.71 o 3 8 1 2815.35 2806.25 138.54 o 4 8 1 1152.94 1077.93 34.93 o 5 8 1 271.37 287.11 19.27 o 6 8 1 732.70 705.75 47.05 o 7 8 1 326.56 339.70 29.08 o -7 9 1 1.10 0.00 13.72 o -6 9 1 194.66 190.01 20.49 o -5 9 1 96.73 104.18 12.11 o -4 9 1 559.06 555.38 28.05 o -3 9 1 214.64 222.02 12.19 o -2 9 1 1755.14 1770.85 60.14 o -1 9 1 75.00 77.02 9.61 o 0 9 1 29.69 22.47 8.59 o 1 9 1 1023.38 994.63 27.08 o 2 9 1 598.26 357.98 184.75 o 3 9 1 453.78 439.06 19.90 o 4 9 1 7.70 3.61 12.04 o 5 9 1 102.72 100.76 14.67 o 6 9 1 214.69 185.09 22.12 o 7 9 1 89.33 88.50 25.26 o -7 10 1 571.40 519.63 32.59 o -6 10 1 566.47 552.03 31.01 o -5 10 1 179.57 145.83 19.43 o -4 10 1 521.85 511.63 20.15 o -3 10 1 2527.60 2617.45 74.78 o -2 10 1 75.85 79.03 9.41 o -1 10 1 2048.60 1824.34 94.47 o 0 10 1 2682.09 2500.42 128.16 o 1 10 1 305.73 278.01 17.77 o 2 10 1 957.21 938.34 31.37 o 3 10 1 1457.47 1338.68 33.27 o 4 10 1 315.16 276.25 23.62 o 5 10 1 44.66 39.02 13.48 o 6 10 1 464.02 426.57 34.38 o -7 11 1 9.88 22.49 16.75 o -6 11 1 4.35 7.70 16.29 o -5 11 1 363.48 363.92 27.28 o -4 11 1 115.07 124.31 18.33 o -3 11 1 44.86 38.69 11.90 o -2 11 1 385.63 414.68 17.46 o -1 11 1 70.20 79.95 13.20 o 0 11 1 43.63 34.73 11.16 o 1 11 1 780.77 798.15 27.98 o 2 11 1 5.15 2.32 10.00 o 3 11 1 107.27 92.77 14.35 o 4 11 1 275.96 275.35 25.73 o 5 11 1 60.20 51.40 18.44 o 6 11 1 4.88 13.23 16.80 o -6 12 1 272.37 278.97 36.84 o -5 12 1 2.98 7.67 15.98 o -4 12 1 1671.46 1699.94 104.84 o -3 12 1 588.30 575.62 52.13 o -2 12 1 326.13 320.70 21.32 o -1 12 1 1678.19 1512.54 117.53 o 0 12 1 2244.87 2104.94 108.42 o 1 12 1 12.10 10.10 11.08 o 2 12 1 145.02 163.18 17.25 o 3 12 1 1052.19 1025.03 41.23 o 4 12 1 474.30 497.26 33.13 o 5 12 1 29.81 34.89 18.36 o -6 13 1 43.96 24.35 19.49 o -5 13 1 4.77 4.94 16.79 o -4 13 1 3.16 8.91 16.19 o -3 13 1 0.08 0.00 6.12 o -2 13 1 1.01 0.31 11.61 o -1 13 1 77.81 83.59 15.26 o 0 13 1 15.58 5.70 11.90 o 1 13 1 81.10 60.16 14.20 o 2 13 1 324.94 311.14 22.36 o 3 13 1 2.65 0.00 14.92 o 4 13 1 11.96 13.25 17.86 o 5 13 1 106.03 109.62 22.64 o -5 14 1 20.68 8.87 18.71 o -4 14 1 488.22 508.31 41.34 o -3 14 1 1336.40 1363.31 132.10 o -2 14 1 0.80 0.00 12.52 o -1 14 1 458.89 518.82 35.14 o 0 14 1 970.76 1037.49 63.47 o 1 14 1 650.03 574.89 39.85 o 2 14 1 269.94 283.80 22.51 o 3 14 1 1296.50 1360.57 51.39 o 4 14 1 313.68 330.02 31.76 o -4 15 1 0.07 0.68 17.99 o -3 15 1 48.68 52.97 20.97 o -2 15 1 4.49 4.06 14.45 o -1 15 1 8.78 21.47 18.77 o 0 15 1 1.80 0.30 18.07 o 1 15 1 20.69 31.50 15.45 o 2 15 1 81.29 46.76 16.39 o 3 15 1 3.04 0.00 17.22 o -3 16 1 335.70 385.65 45.74 o -2 16 1 75.02 83.95 18.80 o -1 16 1 268.07 306.37 31.71 o 0 16 1 931.81 1142.54 52.22 o 1 16 1 73.70 94.65 19.24 o 2 16 1 179.96 201.06 23.07 o -9 0 2 391.03 411.23 40.91 o -8 0 2 158.33 153.53 25.33 o -7 0 2 1858.58 1872.05 58.84 o -6 0 2 2509.01 2134.84 55.27 o -5 0 2 51.76 48.23 11.96 o -4 0 2 5517.96 6043.17 366.24 o -3 0 2 10361.98 9602.01 58.74 o -2 0 2 5248.55 5441.83 133.49 o -1 0 2 35907.43 22501.45 2330.97 o 0 0 2 6356.74 6008.80 271.82 o 1 0 2 1569.77 441.84 750.75 o 2 0 2 2251.82 2091.38 27.06 o 3 0 2 5740.53 5368.80 49.91 o 4 0 2 2929.58 3001.81 39.54 o 5 0 2 1544.68 1470.77 50.53 o 6 0 2 793.78 789.29 44.00 o 7 0 2 1218.85 1296.35 59.02 o -9 1 2 250.80 239.09 23.76 o -8 1 2 30.53 35.35 13.21 o -7 1 2 0.56 0.00 9.74 o -6 1 2 3.76 0.00 7.54 o -5 1 2 118.82 117.28 8.12 o -4 1 2 489.17 552.55 23.90 o -3 1 2 3256.43 3322.49 97.93 o -2 1 2 4049.41 3611.71 334.65 o -1 1 2 2348.73 2306.21 125.84 o 0 1 2 147.86 142.74 3.90 o 1 1 2 4.31 4.01 1.94 o 2 1 2 444.58 510.45 11.68 o 3 1 2 477.64 516.96 11.31 o 4 1 2 113.60 113.77 7.49 o 5 1 2 179.99 151.17 24.92 o 6 1 2 221.87 215.06 19.21 o 7 1 2 70.29 50.89 15.61 o -9 2 2 87.41 75.86 17.66 o -8 2 2 261.63 277.04 22.78 o -7 2 2 2468.89 2490.14 47.77 o -6 2 2 1020.95 964.18 120.23 o -5 2 2 486.24 442.97 19.79 o -4 2 2 4777.91 4684.57 120.86 o -3 2 2 6959.17 6825.64 175.21 o -2 2 2 1143.36 1185.20 19.05 o -1 2 2 2076.42 2327.33 45.72 o 0 2 2 9265.83 8750.86 382.90 o 1 2 2 1312.78 1387.99 34.67 o 2 2 2 2562.84 2589.16 49.16 o 3 2 2 6000.09 5757.56 132.01 o 4 2 2 370.91 335.08 16.60 o 5 2 2 46.01 36.35 10.75 o 6 2 2 2507.57 2454.96 51.27 o 7 2 2 277.20 294.38 23.89 o -9 3 2 3.14 0.00 13.94 o -8 3 2 154.71 153.63 18.32 o -7 3 2 46.04 32.09 11.83 o -6 3 2 74.16 66.44 11.82 o -5 3 2 502.83 488.41 33.28 o -4 3 2 567.70 524.99 10.03 o -3 3 2 4.76 5.56 2.16 o -2 3 2 3647.60 4130.67 45.92 o -1 3 2 938.08 854.93 55.96 o 0 3 2 77.87 97.28 8.05 o 1 3 2 2245.95 2287.48 51.30 o 2 3 2 1445.84 1617.74 50.23 o 3 3 2 17.38 16.16 4.68 o 4 3 2 358.57 352.73 14.57 o 5 3 2 369.87 376.34 21.36 o 6 3 2 10.27 2.59 11.38 o 7 3 2 143.62 155.85 20.11 o -9 4 2 106.48 90.53 19.25 o -8 4 2 262.99 247.19 22.31 o -7 4 2 1344.56 1343.90 73.72 o -6 4 2 1143.29 1089.98 54.92 o -5 4 2 160.94 149.23 10.65 o -4 4 2 6366.68 6255.17 115.03 o -3 4 2 2282.83 2292.72 60.90 o -2 4 2 55.33 64.52 12.58 o -1 4 2 5554.34 5149.20 351.77 o 0 4 2 14399.48 14118.03 181.59 o 1 4 2 3.69 6.57 4.18 o 2 4 2 3844.29 4165.78 85.68 o 3 4 2 4921.20 5135.24 108.85 o 4 4 2 376.85 385.15 15.98 o 5 4 2 1385.00 1349.72 36.39 o 6 4 2 726.44 736.96 31.40 o 7 4 2 146.32 154.20 20.11 o -9 5 2 353.43 339.65 27.84 o -8 5 2 147.67 150.41 19.11 o -7 5 2 22.14 18.68 12.07 o -6 5 2 569.74 596.31 25.67 o -5 5 2 1123.78 1098.39 45.49 o -4 5 2 51.00 63.03 5.70 o -3 5 2 668.86 791.27 14.16 o -2 5 2 618.80 357.08 150.39 o -1 5 2 1037.21 1007.09 55.94 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