#------------------------------------------------------------------------------ #$Date: 2010-05-06 17:22:57 +0300 (Thu, 06 May 2010) $ #$Revision: 1157 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2225538.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_2225538_Fobs loop_ _publ_author_name 'Zhang, Yanhua' 'Liu, Xiangyun' _publ_section_title ; 4-Chloroanilinium (4-chlorophenyl)guanidinium dichloride hemihydrate ; _journal_coeditor_code HG2652 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o790 _journal_volume 66 _journal_year 2010 _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 120.164 _cell_angle_gamma 90.000 _cell_length_a 41.2972 _cell_length_b 4.2089 _cell_length_c 23.6947 _exptl_crystal_F_000 1560.00 _reflns_d_resolution_high 0.8402 _[local]_cod_data_source_file hg2652Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 61116AM in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 332.76 _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 6 0 0 9936.63 11996.08 336.27 o 8 0 0 13580.18 14455.82 405.68 o 10 0 0 54.24 68.76 11.55 o 12 0 0 5960.18 6725.26 202.00 o 14 0 0 57580.82 56732.23 1560.05 o 16 0 0 1260.30 1066.93 51.12 o 18 0 0 48.55 15.83 13.36 o 22 0 0 10423.42 11523.59 349.50 o 24 0 0 13.55 21.41 17.12 o 26 0 0 2941.37 2982.85 84.44 o 28 0 0 966.31 1012.45 61.43 o 30 0 0 19223.60 19921.34 410.74 o 32 0 0 963.21 1267.96 54.31 o 34 0 0 506.87 584.75 37.48 o 36 0 0 1020.47 1090.59 52.15 o 38 0 0 2080.47 2039.00 106.64 o 40 0 0 702.44 798.86 47.23 o 42 0 0 900.63 1052.83 55.75 o 1 1 0 2476.73 2316.22 39.01 o 3 1 0 84090.52 69630.72 2964.48 o 7 1 0 42603.36 43440.09 584.21 o 9 1 0 12333.02 13929.53 194.51 o 11 1 0 8155.27 8324.13 200.85 o 13 1 0 11320.10 10381.33 660.29 o 15 1 0 8612.00 8321.53 507.49 o 17 1 0 21210.85 21031.22 1547.14 o 19 1 0 15854.37 16029.46 1408.32 o 21 1 0 1666.18 1556.77 160.38 o 23 1 0 9531.50 8371.49 821.65 o 25 1 0 808.67 670.47 120.42 o 27 1 0 1012.45 881.35 148.05 o 29 1 0 301.51 240.03 43.86 o 31 1 0 878.65 686.77 87.57 o 33 1 0 322.18 284.11 23.82 o 35 1 0 66.45 39.52 14.32 o 37 1 0 221.63 230.66 27.12 o 39 1 0 0.03 2.86 16.73 o 41 1 0 109.34 93.03 24.90 o 0 2 0 4924.00 5993.35 129.24 o 2 2 0 3899.59 3890.48 59.06 o 4 2 0 9857.29 10050.03 134.03 o 6 2 0 23606.72 22893.39 359.49 o 8 2 0 8687.64 8560.18 227.83 o 10 2 0 2606.64 2586.13 114.28 o 12 2 0 13639.67 13563.00 617.49 o 14 2 0 1334.57 1344.78 69.43 o 16 2 0 2503.49 2140.32 52.22 o 18 2 0 1846.56 1784.81 120.31 o 20 2 0 207.94 178.63 16.41 o 22 2 0 66.77 94.45 13.62 o 24 2 0 2899.33 2659.83 298.36 o 26 2 0 6.80 -4.91 9.31 o 28 2 0 0.51 2.00 13.43 o 30 2 0 572.07 539.37 106.84 o 32 2 0 10.60 -8.40 12.89 o 34 2 0 595.97 570.55 107.48 o 36 2 0 21.77 52.54 20.49 o 38 2 0 559.33 614.65 119.94 o 1 3 0 5398.55 5626.99 98.56 o 3 3 0 66.30 65.17 11.89 o 5 3 0 961.42 948.54 30.86 o 7 3 0 5667.32 5203.15 129.73 o 9 3 0 5448.48 5069.21 189.54 o 11 3 0 279.79 201.65 16.96 o 13 3 0 1066.00 1054.65 54.17 o 15 3 0 5075.65 5190.86 276.96 o 17 3 0 260.43 246.49 28.65 o 19 3 0 0.33 7.54 15.42 o 21 3 0 3591.17 3598.00 321.67 o 23 3 0 582.25 567.90 82.51 o 25 3 0 156.14 178.99 26.87 o 27 3 0 100.96 85.53 22.79 o 29 3 0 69.24 95.22 24.03 o 31 3 0 206.48 249.31 33.67 o 33 3 0 5.06 41.42 22.01 o 0 4 0 1365.77 1272.62 57.96 o 2 4 0 1420.28 1317.94 49.12 o 4 4 0 5.12 2.82 20.08 o 6 4 0 705.30 748.83 37.88 o 8 4 0 1191.71 1220.34 47.82 o 10 4 0 3.62 12.35 14.22 o 12 4 0 86.65 83.69 18.54 o 14 4 0 1127.39 1159.63 56.74 o 16 4 0 321.15 351.72 30.51 o 18 4 0 190.94 180.69 23.73 o 20 4 0 167.24 176.02 29.20 o 22 4 0 225.52 341.05 90.29 o 24 4 0 80.36 82.60 24.66 o 1 5 0 261.17 214.65 92.31 o -41 1 1 211.87 243.77 45.41 o -39 1 1 463.79 415.27 79.41 o -37 1 1 7.04 -3.67 12.24 o -35 1 1 4.05 7.99 11.44 o -33 1 1 35.48 31.21 12.86 o -31 1 1 4596.56 4214.33 556.51 o -29 1 1 243.69 234.56 50.64 o -27 1 1 1362.42 1262.98 189.23 o -25 1 1 334.52 404.70 49.43 o -23 1 1 420.02 336.39 20.11 o -21 1 1 114.05 113.45 12.51 o -19 1 1 1075.65 862.30 64.79 o -17 1 1 253.58 225.65 25.54 o -15 1 1 2.47 8.84 5.09 o -13 1 1 3056.85 3254.55 121.41 o -11 1 1 1836.52 1948.00 187.52 o -9 1 1 28187.33 27407.43 372.49 o -7 1 1 4785.77 5170.34 69.88 o -5 1 1 26398.75 26051.48 320.57 o -3 1 1 22616.60 22525.21 278.86 o 1 1 1 26451.28 25847.10 351.12 o 3 1 1 9484.57 10247.60 144.53 o 5 1 1 5691.72 5937.26 87.50 o 7 1 1 19430.77 19737.29 271.08 o 9 1 1 198.39 166.54 9.89 o 11 1 1 764.53 656.85 19.92 o 13 1 1 541.55 615.30 20.29 o 15 1 1 21.98 32.60 7.14 o 17 1 1 3001.89 2916.16 263.96 o 19 1 1 1224.64 1267.84 119.09 o 21 1 1 53.79 48.19 10.13 o 23 1 1 133.44 164.08 30.17 o 25 1 1 2980.69 2479.80 297.64 o 27 1 1 1400.23 1290.18 163.13 o 29 1 1 1300.57 1060.81 133.93 o 31 1 1 2159.99 2011.45 231.80 o 33 1 1 110.78 159.21 20.05 o 35 1 1 740.00 644.97 82.71 o 37 1 1 5.79 34.82 18.94 o 39 1 1 27.94 63.05 21.67 o -38 2 1 13.05 15.44 19.82 o -36 2 1 141.46 105.27 53.90 o -34 2 1 0.07 25.08 16.98 o -32 2 1 13.11 -15.89 12.96 o -30 2 1 298.26 269.48 42.36 o -28 2 1 2112.31 2108.67 313.05 o -26 2 1 1591.85 1550.39 136.24 o -24 2 1 1888.14 1667.62 165.19 o -22 2 1 223.36 256.40 24.67 o -20 2 1 1109.21 992.41 41.30 o -18 2 1 52.49 79.71 18.27 o -16 2 1 319.30 344.49 16.65 o -14 2 1 233.08 203.90 13.63 o -12 2 1 28.50 32.19 7.61 o -10 2 1 1701.55 1591.77 35.86 o -8 2 1 1576.70 1208.96 25.52 o -6 2 1 1941.27 1693.74 31.67 o -4 2 1 344.68 230.95 12.37 o -2 2 1 117.98 118.87 7.25 o 0 2 1 1144.39 1112.53 20.87 o 2 2 1 3210.49 2942.86 54.71 o 4 2 1 320.51 310.43 18.05 o 6 2 1 4870.99 4722.05 79.01 o 8 2 1 3.91 8.83 7.77 o 10 2 1 4202.00 4065.95 114.11 o 12 2 1 750.16 731.00 31.98 o 14 2 1 2861.89 2455.24 172.16 o 16 2 1 2517.23 2519.59 93.18 o 18 2 1 2275.50 1980.87 127.66 o 20 2 1 73.78 87.62 13.99 o 22 2 1 979.95 770.30 89.15 o 24 2 1 1.90 17.51 13.68 o 26 2 1 283.70 290.43 77.52 o 28 2 1 2.84 52.83 17.98 o 30 2 1 0.00 23.08 15.18 o 32 2 1 19.26 66.57 20.24 o 34 2 1 0.31 14.66 16.23 o 36 2 1 38.68 29.23 18.93 o 38 2 1 12.61 47.66 22.26 o -33 3 1 121.84 121.39 50.53 o -31 3 1 102.10 133.68 26.55 o -29 3 1 68.54 44.01 21.42 o -27 3 1 206.82 226.13 30.13 o -25 3 1 535.82 484.01 44.17 o -23 3 1 32.03 67.24 20.96 o -21 3 1 194.73 147.30 27.70 o -19 3 1 410.14 376.81 31.76 o -17 3 1 893.93 810.16 29.00 o -15 3 1 319.70 273.41 18.97 o -13 3 1 48.37 71.83 11.91 o -11 3 1 62.49 54.07 11.22 o -9 3 1 0.69 4.46 8.39 o -7 3 1 104.27 148.08 14.78 o -5 3 1 350.44 329.71 20.69 o -3 3 1 549.60 558.19 24.01 o -1 3 1 1084.49 1125.88 39.98 o 1 3 1 13.45 20.54 9.80 o 3 3 1 3248.18 3077.28 73.39 o 5 3 1 371.48 386.78 21.52 o 7 3 1 2716.03 2455.52 54.44 o 9 3 1 24.19 40.37 10.91 o 11 3 1 721.48 723.93 51.38 o 13 3 1 1975.13 2075.18 58.66 o 15 3 1 230.95 280.07 24.32 o 17 3 1 306.97 332.95 31.53 o 19 3 1 1209.78 1296.84 109.11 o 21 3 1 313.34 384.07 36.84 o 23 3 1 255.62 290.13 32.65 o 25 3 1 0.44 2.39 23.22 o 27 3 1 373.75 288.39 33.38 o 29 3 1 19.63 25.62 25.88 o 31 3 1 27.71 45.85 21.64 o 33 3 1 50.50 52.98 22.99 o -26 4 1 1.11 -24.50 16.33 o -24 4 1 19.28 24.62 20.74 o -22 4 1 89.07 136.01 28.03 o -20 4 1 0.97 -1.95 16.57 o -18 4 1 1.06 7.57 14.31 o -16 4 1 365.31 341.09 29.35 o -14 4 1 46.20 49.55 17.23 o -12 4 1 0.17 5.90 14.28 o -10 4 1 100.09 100.80 19.59 o -8 4 1 4.35 11.18 14.31 o -6 4 1 0.78 5.65 11.22 o -4 4 1 2.17 6.13 11.19 o -2 4 1 0.01 20.22 12.09 o 0 4 1 187.07 192.37 23.03 o 2 4 1 193.34 207.36 24.44 o 4 4 1 16.38 33.32 15.60 o 6 4 1 230.50 245.15 26.12 o 8 4 1 6.45 7.18 14.67 o 10 4 1 437.22 428.08 32.76 o 12 4 1 0.16 12.35 15.28 o 14 4 1 21.97 18.79 15.08 o 16 4 1 35.89 50.07 17.26 o 18 4 1 5.43 -0.68 15.21 o 20 4 1 19.34 75.82 23.99 o 22 4 1 109.12 144.56 59.87 o 24 4 1 310.10 301.33 47.29 o -1 5 1 6.56 -15.02 17.93 o 1 5 1 4.17 14.45 19.54 o -44 0 2 98.31 105.39 24.98 o -42 0 2 332.60 440.35 39.39 o -40 0 2 23.96 15.89 16.99 o -36 0 2 1755.82 1753.32 66.58 o -34 0 2 1140.06 1341.68 57.54 o -32 0 2 1505.32 1549.07 59.02 o -30 0 2 3350.24 3509.74 97.16 o -28 0 2 7403.35 7592.00 174.00 o -26 0 2 810.79 1055.53 42.46 o -24 0 2 4836.47 5349.04 184.87 o -22 0 2 948.24 988.44 56.17 o -20 0 2 14094.40 15240.71 447.58 o -18 0 2 27695.13 28593.80 805.65 o -16 0 2 7838.46 6856.55 212.76 o -14 0 2 29256.98 27843.29 778.79 o -12 0 2 24172.00 22542.25 631.15 o -10 0 2 1738.99 2093.90 72.65 o -8 0 2 9004.15 9116.90 261.67 o -6 0 2 1.80 3.46 3.20 o -4 0 2 1381.16 1454.17 71.09 o 0 0 2 227.37 265.69 12.84 o 2 0 2 10420.79 9919.17 277.63 o 6 0 2 9804.56 11547.20 323.56 o 8 0 2 20059.64 22406.16 620.52 o 10 0 2 58667.23 62990.58 1722.73 o 12 0 2 28288.31 31800.29 881.41 o 18 0 2 9198.27 8689.42 264.40 o 20 0 2 126.12 142.32 23.35 o 22 0 2 1147.38 1308.20 47.68 o 24 0 2 33633.78 36230.55 710.50 o 26 0 2 1774.70 1944.80 65.43 o 28 0 2 956.92 1008.71 52.41 o 30 0 2 792.23 755.32 40.96 o 32 0 2 733.53 658.16 55.59 o 36 0 2 3.84 10.78 19.14 o 38 0 2 1236.68 1355.96 62.61 o 40 0 2 941.81 1123.90 57.79 o -43 1 2 539.19 588.63 86.40 o -41 1 2 108.67 118.52 20.85 o -39 1 2 660.13 628.03 39.14 o -37 1 2 1018.34 1078.25 87.62 o -35 1 2 190.77 166.86 20.52 o -33 1 2 2373.43 1955.11 260.47 o -31 1 2 33.02 39.33 12.33 o -29 1 2 506.72 420.64 45.51 o -27 1 2 2631.46 2176.29 247.44 o -25 1 2 25.68 43.55 11.04 o -23 1 2 27.55 60.71 10.39 o -19 1 2 263.75 332.20 35.31 o -17 1 2 9165.30 9552.27 449.65 o -15 1 2 441.72 514.02 18.78 o -13 1 2 1319.92 1129.30 60.69 o -11 1 2 3420.05 3522.44 64.17 o -9 1 2 338.08 278.05 12.70 o -7 1 2 2047.28 2153.17 33.24 o -5 1 2 21398.89 22140.45 309.42 o -3 1 2 3551.41 3621.10 51.05 o -1 1 2 6504.07 6820.19 99.03 o 1 1 2 45122.17 44624.44 599.76 o 3 1 2 11755.86 12894.77 179.70 o 5 1 2 21506.08 22039.48 301.18 o 7 1 2 6899.41 7342.54 124.37 o 9 1 2 9345.99 9836.23 352.87 o 11 1 2 14213.52 13719.43 569.95 o 13 1 2 105.63 118.78 17.75 o 15 1 2 91.65 70.89 9.32 o 17 1 2 27467.39 26334.56 2271.36 o 19 1 2 5345.83 5033.05 540.15 o 21 1 2 133.10 117.74 13.48 o 23 1 2 1459.43 1366.95 193.30 o 25 1 2 4572.64 3872.82 439.72 o 27 1 2 3314.70 3103.92 429.52 o 29 1 2 371.69 402.00 47.11 o 31 1 2 3833.25 3586.06 418.21 o 33 1 2 1453.69 1477.21 250.26 o 35 1 2 522.48 564.28 83.74 o 37 1 2 692.99 684.01 94.12 o 39 1 2 328.58 460.66 45.28 o -40 2 2 1593.72 1459.29 332.12 o -38 2 2 14.39 12.94 17.49 o -36 2 2 8.09 4.38 16.84 o -34 2 2 1022.07 922.54 197.71 o -32 2 2 23.65 36.88 18.29 o -30 2 2 40.27 56.87 14.46 o -28 2 2 384.17 349.62 32.38 o -26 2 2 3218.26 2724.65 345.32 o -24 2 2 618.31 614.32 87.86 o -22 2 2 2.66 20.55 9.32 o -20 2 2 2243.84 2033.52 66.43 o -18 2 2 58.24 96.55 12.58 o -16 2 2 873.31 843.19 32.17 o -14 2 2 4209.25 4455.43 179.22 o -12 2 2 6758.97 7102.77 280.36 o -10 2 2 36.04 29.11 5.85 o -8 2 2 1141.54 1252.30 26.28 o -6 2 2 9605.51 9787.19 144.63 o -4 2 2 2468.12 2546.59 43.33 o -2 2 2 19221.71 20124.50 383.98 o 0 2 2 12595.18 13175.96 191.47 o 2 2 2 6889.98 7053.99 110.14 o 4 2 2 3972.86 3838.68 67.05 o 6 2 2 642.38 604.61 20.08 o 8 2 2 1186.92 1010.01 48.74 o 10 2 2 175.92 200.29 19.21 o 12 2 2 12106.41 11572.29 474.16 o 14 2 2 5122.51 4850.18 189.85 o 16 2 2 6724.07 6118.47 494.42 o 18 2 2 2462.29 2245.14 203.83 o 20 2 2 908.84 812.92 142.06 o 22 2 2 1172.51 1089.67 201.15 o 24 2 2 2820.33 2745.46 584.97 o 26 2 2 5643.07 5127.50 1184.27 o 28 2 2 90.87 84.67 20.78 o 30 2 2 882.45 734.18 148.67 o 32 2 2 839.95 813.53 193.63 o 34 2 2 944.21 914.86 245.39 o 36 2 2 156.12 241.77 85.23 o -35 3 2 496.52 566.75 100.48 o -33 3 2 307.17 244.67 41.26 o -31 3 2 77.40 146.76 27.92 o -29 3 2 1652.85 1585.55 177.93 o -27 3 2 94.64 118.44 26.01 o -25 3 2 32.46 37.05 18.32 o -23 3 2 13.39 9.62 14.65 o -21 3 2 209.41 204.76 21.62 o -19 3 2 33.53 52.00 11.84 o -17 3 2 135.45 133.09 16.44 o -15 3 2 254.24 206.12 18.16 o -13 3 2 6.64 -6.47 7.88 o -11 3 2 629.78 683.08 26.29 o -9 3 2 213.89 243.61 22.94 o -7 3 2 120.34 140.70 14.33 o -5 3 2 109.43 142.90 14.50 o -3 3 2 15.29 6.15 8.48 o -1 3 2 155.73 153.35 26.15 o 1 3 2 1165.70 1200.20 59.10 o 3 3 2 2790.08 2899.06 69.90 o 5 3 2 1239.66 1306.85 40.32 o 7 3 2 127.75 99.21 13.95 o 9 3 2 4003.52 4026.83 217.60 o 11 3 2 218.10 206.99 21.36 o 13 3 2 135.78 133.79 18.42 o 15 3 2 259.48 240.13 27.43 o 17 3 2 2301.73 2197.84 137.52 o 19 3 2 2360.47 2155.92 326.09 o 21 3 2 0.31 -1.15 16.51 o 23 3 2 1821.75 1733.49 304.16 o 25 3 2 317.18 284.12 47.42 o 27 3 2 0.91 23.49 19.25 o 29 3 2 0.03 -9.95 16.43 o 31 3 2 353.31 382.87 88.48 o -26 4 2 135.97 203.85 31.23 o -24 4 2 508.73 493.11 43.01 o -22 4 2 69.85 109.86 22.47 o -20 4 2 12.22 9.03 15.33 o -18 4 2 161.68 141.05 22.20 o -16 4 2 2.65 20.44 14.92 o -14 4 2 42.22 30.84 15.58 o -12 4 2 35.07 46.29 15.98 o -10 4 2 232.15 282.68 26.82 o -8 4 2 224.42 188.38 19.22 o -6 4 2 66.85 79.29 15.28 o -4 4 2 1271.62 1270.71 41.02 o -2 4 2 13.30 10.77 13.30 o 0 4 2 200.40 171.90 29.27 o 2 4 2 1548.75 1411.93 52.07 o 4 4 2 23.12 44.00 16.45 o 6 4 2 117.71 137.62 22.25 o 8 4 2 276.36 246.89 26.31 o 10 4 2 1578.08 1418.37 53.97 o 12 4 2 46.37 36.66 17.10 o 14 4 2 11.89 43.93 16.86 o 16 4 2 467.36 466.89 34.43 o 18 4 2 226.29 236.12 33.11 o 20 4 2 204.48 224.85 33.78 o 22 4 2 40.47 47.43 22.93 o -43 1 3 555.52 620.96 105.86 o -41 1 3 9.94 31.74 17.11 o -39 1 3 151.98 172.93 30.91 o -37 1 3 833.30 809.68 76.63 o -35 1 3 382.39 364.59 35.02 o -33 1 3 1070.64 955.90 144.86 o -31 1 3 119.63 118.80 17.50 o -29 1 3 1.15 0.09 9.92 o -27 1 3 1265.06 1135.81 134.97 o -25 1 3 1569.37 1428.04 142.85 o -23 1 3 605.13 523.67 50.26 o -21 1 3 6328.62 5802.75 413.79 o -19 1 3 13178.74 13165.41 694.54 o -17 1 3 15010.07 15376.16 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