#------------------------------------------------------------------------------ #$Date: 2013-10-24 17:51:33 +0300 (Thu, 24 Oct 2013) $ #$Revision: 89414 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/84/2238493.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_2238493_Fobs loop_ _publ_author_name 'Gul, Rukhsana' 'Khan, Azim' 'Badshah, Amin' 'Tahir, M. Nawaz' _publ_section_title ; 2-(3-Chlorobenzoyl)-3-(3,4-dichlorophenyl)-1-(4-ferrocenylphenyl)guanidine ; _journal_coeditor_code HB7118 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m486 _journal_volume 69 _journal_year 2013 _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 95.359 _cell_angle_gamma 90.000 _cell_length_a 17.6740 _cell_length_b 6.1352 _cell_length_c 23.9607 _exptl_crystal_F_000 1232.00 _reflns_d_resolution_high 0.8254 _[local]_cod_data_source_file hb7118Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' GU_II_9_0m in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 241.96 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _space_group_symop_operation_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 1004.95 811.49 37.74 o 3 0 0 15.42 -11.28 17.76 o 4 0 0 9567.49 9819.16 180.05 o 5 0 0 23930.55 23882.70 393.09 o 6 0 0 4254.59 4015.50 126.32 o 7 0 0 157.87 215.14 48.99 o 8 0 0 3189.70 3226.38 123.60 o 9 0 0 4.67 49.85 49.03 o 10 0 0 152.20 133.60 57.72 o 11 0 0 1052.79 1171.86 120.27 o 12 0 0 1920.46 2025.16 233.87 o 13 0 0 25.52 -11.05 60.90 o 14 0 0 1369.73 1244.38 143.48 o 15 0 0 217.51 97.99 80.18 o 16 0 0 36.09 90.79 79.34 o 17 0 0 1336.96 1192.94 228.66 o 18 0 0 136.44 149.07 97.62 o 19 0 0 57.49 92.20 64.42 o 20 0 0 0.36 3.06 69.64 o 21 0 0 21.57 0.67 62.19 o 1 1 0 3670.73 3637.54 42.39 o 2 1 0 44336.01 45192.30 376.73 o 3 1 0 47770.19 46842.56 378.15 o 4 1 0 10975.53 10384.04 94.50 o 5 1 0 4238.83 3913.51 57.36 o 6 1 0 808.92 757.90 30.00 o 7 1 0 1456.22 1405.24 40.72 o 8 1 0 261.69 146.73 20.65 o 9 1 0 3890.89 3747.88 70.27 o 10 1 0 1274.09 1322.54 46.72 o 11 1 0 43.59 37.21 23.54 o 12 1 0 124.02 55.95 26.42 o 13 1 0 191.80 117.70 48.24 o 14 1 0 279.09 238.16 49.29 o 15 1 0 298.71 344.71 63.22 o 16 1 0 24.20 30.25 44.45 o 17 1 0 356.68 275.97 57.07 o 18 1 0 58.18 33.98 61.21 o 19 1 0 155.00 157.02 58.71 o 20 1 0 292.69 320.01 65.56 o 21 1 0 267.62 225.32 69.75 o 0 2 0 13719.71 12765.14 216.94 o 1 2 0 8921.12 8278.73 101.68 o 2 2 0 880.07 875.47 28.08 o 3 2 0 508.11 533.72 22.40 o 4 2 0 1452.62 1425.29 40.60 o 5 2 0 9283.90 9085.23 102.52 o 6 2 0 2394.15 2331.31 47.74 o 7 2 0 13.27 6.71 16.82 o 8 2 0 1122.16 1093.91 45.47 o 9 2 0 1352.50 1488.09 64.07 o 10 2 0 15.55 41.37 23.90 o 11 2 0 780.29 905.86 45.62 o 12 2 0 123.21 224.48 40.46 o 13 2 0 11.72 27.29 27.22 o 14 2 0 112.94 89.50 44.10 o 15 2 0 2026.77 2043.43 115.27 o 16 2 0 719.46 630.29 70.16 o 17 2 0 2.48 -28.28 50.42 o 18 2 0 316.13 302.25 68.51 o 19 2 0 40.71 17.44 57.03 o 20 2 0 7.85 44.38 64.04 o 1 3 0 884.56 1085.41 72.57 o 2 3 0 6239.85 6000.58 139.02 o 3 3 0 5443.86 5323.98 110.74 o 4 3 0 172.77 241.76 29.88 o 5 3 0 15.55 23.39 20.50 o 6 3 0 1336.91 1426.30 54.77 o 7 3 0 8920.87 9096.53 148.16 o 8 3 0 67.05 65.35 27.53 o 9 3 0 339.60 349.90 34.31 o 10 3 0 81.65 57.31 27.47 o 11 3 0 94.46 51.87 30.99 o 12 3 0 0.32 -25.78 33.92 o 13 3 0 12.02 29.06 39.57 o 14 3 0 69.60 109.34 43.98 o 15 3 0 246.98 59.01 53.82 o 16 3 0 10.65 26.87 53.76 o 17 3 0 88.56 -2.64 57.23 o 18 3 0 1.56 -14.46 57.95 o 19 3 0 6.63 -9.93 60.79 o 0 4 0 45.93 44.75 79.69 o 1 4 0 460.48 478.31 49.16 o 2 4 0 533.77 542.10 54.97 o 3 4 0 902.35 842.50 65.79 o 4 4 0 285.98 237.77 47.18 o 5 4 0 66.43 53.54 28.92 o 6 4 0 787.97 868.85 45.68 o 7 4 0 25.36 6.08 30.18 o 8 4 0 24.25 -17.74 27.65 o 9 4 0 1534.77 1720.23 105.03 o 10 4 0 56.78 121.30 51.39 o 11 4 0 125.95 54.60 51.19 o 12 4 0 0.88 -55.98 45.60 o 13 4 0 10.81 -2.19 49.78 o 14 4 0 332.43 368.24 70.46 o 15 4 0 56.36 30.15 48.30 o 16 4 0 20.56 25.90 54.00 o 17 4 0 50.48 42.15 61.03 o 1 5 0 93.00 31.40 65.62 o 2 5 0 377.48 402.27 75.43 o 3 5 0 9.35 63.74 58.57 o 4 5 0 133.74 165.46 66.40 o 5 5 0 21.59 34.89 63.44 o 6 5 0 48.95 305.44 253.91 o 7 5 0 315.43 335.88 80.04 o 8 5 0 1092.55 1145.30 102.96 o 9 5 0 12.41 -30.86 61.89 o 10 5 0 52.00 -0.72 57.63 o 11 5 0 15.22 104.04 63.54 o 12 5 0 0.68 41.93 64.21 o 13 5 0 19.07 -35.99 64.08 o 14 5 0 2.10 1.85 85.42 o 15 5 0 171.87 143.25 99.66 o 0 6 0 0.60 145.90 128.73 o 1 6 0 82.35 110.01 164.60 o 2 6 0 7.05 -96.42 64.28 o 3 6 0 17.79 66.29 78.40 o 4 6 0 998.48 1004.80 118.33 o 5 6 0 273.21 240.25 145.95 o 6 6 0 616.88 441.35 91.64 o 7 6 0 63.92 -41.40 81.99 o 8 6 0 1.21 -57.22 87.05 o 9 6 0 5.46 -94.94 102.07 o 10 6 0 40.57 29.21 99.80 o 11 6 0 96.01 -13.90 61.47 o 12 6 0 193.92 272.23 88.15 o 1 7 0 16.39 -132.50 156.63 o 2 7 0 56.12 109.85 100.41 o 3 7 0 27.01 -16.52 117.09 o 4 7 0 9.38 -5.32 100.89 o 5 7 0 4.08 -118.76 95.02 o 6 7 0 56.04 -188.50 125.67 o 7 7 0 0.11 -52.91 98.89 o -21 1 1 4.06 11.12 57.56 o -20 1 1 196.84 230.22 65.40 o -19 1 1 28.49 51.66 51.06 o -18 1 1 7.76 -29.95 45.46 o -17 1 1 60.50 77.12 48.78 o -16 1 1 135.17 117.68 48.85 o -15 1 1 49.97 27.33 42.52 o -14 1 1 1049.21 1022.90 75.09 o -13 1 1 0.33 -47.56 31.71 o -12 1 1 131.97 89.52 37.97 o -11 1 1 291.99 389.83 41.75 o -10 1 1 18.42 26.92 25.49 o -9 1 1 397.72 323.10 29.76 o -8 1 1 5174.65 5193.84 83.22 o -7 1 1 7289.52 7238.96 98.80 o -6 1 1 280.59 249.60 17.49 o -5 1 1 1.06 -16.95 11.30 o -4 1 1 192.13 193.73 13.76 o -3 1 1 2617.73 2420.81 37.45 o -2 1 1 3198.22 3119.52 35.23 o -1 1 1 5538.56 5916.01 58.17 o 0 1 1 3914.38 3744.23 50.52 o 1 1 1 12072.88 12727.47 131.76 o 2 1 1 112.87 145.46 10.17 o 3 1 1 4277.87 4193.94 52.76 o 4 1 1 858.20 841.47 25.74 o 5 1 1 3712.20 3465.72 57.62 o 6 1 1 143.31 165.60 20.25 o 7 1 1 637.96 690.51 32.67 o 8 1 1 194.06 303.14 25.13 o 9 1 1 1150.91 1204.34 42.02 o 10 1 1 334.04 306.46 27.06 o 11 1 1 0.76 12.40 19.26 o 12 1 1 37.03 42.50 27.90 o 13 1 1 788.97 789.68 48.78 o 14 1 1 1.37 -51.44 34.29 o 15 1 1 149.14 108.68 46.87 o 16 1 1 106.92 86.89 47.77 o 17 1 1 65.18 137.00 51.06 o 18 1 1 15.53 18.24 49.51 o 19 1 1 26.18 -29.72 48.64 o 20 1 1 13.00 76.05 57.79 o 21 1 1 0.06 -72.51 58.66 o -20 2 1 9.58 3.87 85.97 o -19 2 1 78.47 -20.23 57.78 o -18 2 1 40.02 34.74 55.56 o -17 2 1 625.92 674.87 73.68 o -16 2 1 140.66 161.75 51.72 o -15 2 1 1358.53 1541.85 95.57 o -14 2 1 51.11 5.63 41.23 o -13 2 1 17.85 5.93 36.71 o -12 2 1 1083.50 1275.17 87.74 o -11 2 1 346.32 351.31 42.26 o -10 2 1 563.67 560.08 42.00 o -9 2 1 29.26 -11.31 20.78 o -8 2 1 846.79 909.68 38.84 o -7 2 1 272.26 365.89 23.89 o -6 2 1 1814.71 1821.31 41.95 o -5 2 1 2205.75 2232.11 43.09 o -4 2 1 1009.99 1007.50 34.57 o -3 2 1 8246.71 7767.04 87.97 o -2 2 1 1999.18 2036.82 37.21 o -1 2 1 373.86 384.59 20.22 o 0 2 1 16718.03 15996.03 171.66 o 1 2 1 81.84 57.07 20.30 o 2 2 1 6182.95 5782.26 79.26 o 3 2 1 1485.88 1509.85 38.79 o 4 2 1 1993.90 1903.35 44.93 o 5 2 1 1015.98 987.32 33.07 o 6 2 1 2.96 -24.45 16.30 o 7 2 1 2294.21 2429.14 60.49 o 8 2 1 5.33 77.87 25.29 o 9 2 1 1905.90 1980.96 60.72 o 10 2 1 51.80 92.01 24.90 o 11 2 1 924.40 934.13 63.12 o 12 2 1 918.25 1016.09 50.04 o 13 2 1 256.26 206.56 34.52 o 14 2 1 731.29 757.51 55.31 o 15 2 1 200.46 236.07 54.14 o 16 2 1 171.05 145.43 52.82 o 17 2 1 418.56 475.88 81.85 o 18 2 1 24.86 -54.64 52.03 o 19 2 1 29.23 10.29 57.78 o 20 2 1 27.94 13.34 81.14 o -19 3 1 14.49 126.87 67.92 o -18 3 1 171.46 281.23 89.59 o -17 3 1 56.44 35.57 57.67 o -16 3 1 124.41 93.66 54.98 o -15 3 1 567.57 615.02 90.39 o -14 3 1 122.72 89.60 52.29 o -13 3 1 0.14 -22.68 43.00 o -12 3 1 236.95 282.16 43.10 o -11 3 1 224.70 291.32 37.67 o -10 3 1 1179.47 1240.77 54.53 o -9 3 1 2436.33 2596.73 63.50 o -8 3 1 2.11 6.97 25.14 o -7 3 1 26.07 37.28 27.71 o -6 3 1 2633.28 2570.64 69.04 o -5 3 1 357.92 325.34 38.05 o -4 3 1 5540.36 5293.59 92.40 o -3 3 1 532.32 461.15 34.82 o -2 3 1 37.87 63.94 29.59 o -1 3 1 298.65 411.58 39.41 o 0 3 1 2226.14 2101.29 105.22 o 1 3 1 492.82 664.92 48.06 o 2 3 1 6149.13 6083.85 142.05 o 3 3 1 2228.83 1991.34 58.75 o 4 3 1 448.46 502.69 41.44 o 5 3 1 2163.37 1981.81 64.21 o 6 3 1 1322.05 1294.01 59.84 o 7 3 1 9.33 -9.87 24.36 o 8 3 1 4946.76 5086.66 114.81 o 9 3 1 66.45 101.71 26.70 o 10 3 1 247.51 250.82 32.83 o 11 3 1 263.61 190.91 36.37 o 12 3 1 43.92 43.00 34.44 o 13 3 1 1017.60 999.24 83.25 o 14 3 1 4.88 22.60 41.33 o 15 3 1 455.96 464.70 72.79 o 16 3 1 91.23 112.69 58.55 o 17 3 1 39.96 72.44 60.36 o 18 3 1 245.80 245.42 71.72 o 19 3 1 7.33 84.08 68.39 o -18 4 1 71.22 60.55 68.88 o -17 4 1 202.94 251.48 71.34 o -16 4 1 53.73 183.61 64.95 o -15 4 1 225.93 224.79 96.00 o -14 4 1 113.24 215.84 91.59 o -13 4 1 568.44 549.96 75.47 o -12 4 1 401.75 571.18 123.52 o -11 4 1 1817.80 1746.97 109.12 o -10 4 1 272.19 241.68 50.42 o -9 4 1 1057.37 1277.21 80.29 o -8 4 1 417.07 522.73 80.53 o -7 4 1 827.56 906.28 50.74 o -6 4 1 2569.79 2524.93 81.70 o -5 4 1 694.26 690.03 50.85 o -4 4 1 415.53 327.99 51.20 o -3 4 1 929.98 915.69 95.74 o -2 4 1 457.70 487.79 52.61 o -1 4 1 1739.43 1636.76 116.75 o 0 4 1 687.04 651.61 51.37 o 1 4 1 495.13 564.02 53.27 o 2 4 1 352.13 304.10 51.82 o 3 4 1 611.88 588.06 79.50 o 4 4 1 1682.00 1693.10 92.95 o 5 4 1 872.00 976.22 52.60 o 6 4 1 1383.36 1409.99 64.50 o 7 4 1 17.94 5.83 28.51 o 8 4 1 868.83 701.94 87.35 o 9 4 1 4189.99 3913.72 138.57 o 10 4 1 34.92 99.10 50.79 o 11 4 1 268.38 318.04 61.71 o 12 4 1 30.03 97.42 51.78 o 13 4 1 134.28 161.35 58.88 o 14 4 1 18.42 8.35 76.89 o 15 4 1 328.77 341.10 61.27 o 16 4 1 49.78 73.27 57.14 o 17 4 1 106.63 122.93 67.31 o -15 5 1 30.05 65.59 93.66 o -14 5 1 520.09 418.55 112.92 o -13 5 1 74.20 8.05 119.19 o -12 5 1 102.49 102.27 66.68 o -11 5 1 198.28 273.25 84.64 o -10 5 1 505.98 601.79 73.42 o -9 5 1 152.49 106.11 51.58 o -8 5 1 684.76 631.36 68.90 o -7 5 1 14.50 -18.05 57.34 o -6 5 1 270.47 315.68 75.57 o -5 5 1 977.64 919.29 133.42 o -4 5 1 12.31 12.38 59.07 o -3 5 1 1147.54 1064.39 107.23 o -2 5 1 200.93 192.92 76.05 o -1 5 1 331.22 286.76 84.72 o 0 5 1 219.94 222.75 115.86 o 1 5 1 100.46 -32.63 198.93 o 2 5 1 1273.62 966.54 100.86 o 3 5 1 31.43 34.46 56.93 o 4 5 1 31.22 48.04 60.13 o 5 5 1 194.03 185.14 111.84 o 6 5 1 1438.35 1162.28 111.11 o 7 5 1 2100.04 2051.04 114.67 o 8 5 1 19.52 27.73 84.27 o 9 5 1 139.37 86.52 60.63 o 10 5 1 6.06 55.22 70.52 o 11 5 1 462.64 563.20 86.94 o 12 5 1 458.24 404.33 111.63 o 13 5 1 30.05 -36.05 65.17 o 14 5 1 45.87 264.89 101.89 o 15 5 1 34.47 32.43 253.79 o -12 6 1 265.23 181.25 85.64 o -11 6 1 1.06 -20.95 72.65 o -10 6 1 38.04 1.45 163.68 o -9 6 1 182.08 293.35 92.31 o -8 6 1 3.17 -65.57 78.32 o -7 6 1 956.46 1040.94 122.69 o -6 6 1 106.21 -92.47 63.53 o -5 6 1 147.14 98.56 76.40 o -4 6 1 66.22 51.51 88.58 o -3 6 1 0.45 -9.70 69.72 o -2 6 1 166.19 150.23 87.81 o -1 6 1 301.77 285.22 227.43 o 0 6 1 1.39 -40.07 76.20 o 1 6 1 89.07 43.32 70.65 o 2 6 1 337.56 303.16 165.82 o 3 6 1 1169.64 991.84 206.90 o 4 6 1 6.14 -20.37 64.89 o 5 6 1 170.29 168.65 81.95 o 6 6 1 277.21 348.87 109.29 o 7 6 1 122.12 79.74 87.94 o 8 6 1 2.66 36.99 89.65 o 9 6 1 239.08 125.73 102.52 o 10 6 1 187.44 168.69 108.85 o 11 6 1 35.21 -20.69 63.11 o 12 6 1 1.69 121.26 74.84 o -7 7 1 29.29 -179.77 119.85 o -6 7 1 91.66 29.35 108.11 o -5 7 1 46.86 -82.45 98.30 o -4 7 1 40.89 -35.18 102.07 o -3 7 1 63.93 -35.55 97.51 o -2 7 1 17.49 64.56 220.08 o -1 7 1 9.99 -184.56 140.08 o 0 7 1 81.73 165.47 104.83 o 1 7 1 23.21 -23.63 89.01 o 2 7 1 296.69 317.13 158.77 o 3 7 1 0.17 12.45 99.63 o 4 7 1 2.40 95.63 150.80 o 5 7 1 0.11 -19.00 139.77 o 6 7 1 127.27 214.08 117.81 o 7 7 1 49.05 230.40 121.58 o -21 0 2 286.40 288.32 119.35 o -20 0 2 425.48 343.05 118.62 o -19 0 2 968.46 1061.88 197.26 o -18 0 2 51.34 38.65 54.37 o -17 0 2 585.31 674.01 135.75 o -16 0 2 953.46 885.89 86.92 o -15 0 2 3748.97 3794.09 284.44 o -14 0 2 2923.60 3444.61 229.05 o -13 0 2 103.46 58.02 66.53 o -12 0 2 423.96 527.06 94.69 o -11 0 2 532.79 536.21 88.66 o -10 0 2 6356.39 6018.06 370.88 o -9 0 2 23.74 -10.92 43.98 o -8 0 2 440.75 487.04 71.52 o -7 0 2 1285.14 1409.25 118.32 o -6 0 2 6931.89 6757.92 173.97 o -5 0 2 137.73 106.93 30.80 o -4 0 2 43299.39 44321.03 681.29 o -3 0 2 26456.26 27576.06 429.96 o -2 0 2 24177.75 23067.60 275.30 o -1 0 2 3.28 17.11 11.67 o 0 0 2 27.24 43.82 10.20 o 1 0 2 516.73 475.47 22.80 o 2 0 2 16629.16 17687.92 279.92 o 3 0 2 756.52 750.11 38.00 o 4 0 2 37197.77 37862.85 589.10 o 5 0 2 6602.89 6764.90 145.19 o 6 0 2 11.31 -15.92 29.45 o 7 0 2 54.71 54.76 35.74 o 8 0 2 15850.43 14817.44 426.66 o 9 0 2 7316.54 6922.42 245.12 o 10 0 2 181.24 341.87 91.34 o 11 0 2 3904.25 3796.39 189.42 o 12 0 2 0.13 47.65 60.52 o 13 0 2 5808.63 6078.37 510.96 o 14 0 2 3157.08 3260.13 221.68 o 15 0 2 19.07 19.87 70.70 o 16 0 2 265.88 205.35 94.68 o 17 0 2 4.82 -25.19 82.41 o 18 0 2 643.23 575.43 171.34 o 19 0 2 327.33 258.31 155.09 o 20 0 2 369.19 469.51 118.05 o 21 0 2 56.68 141.37 77.18 o -21 1 2 163.64 202.46 87.88 o -20 1 2 143.08 309.67 67.23 o -19 1 2 216.45 268.53 61.42 o -18 1 2 335.83 513.13 81.66 o -17 1 2 503.64 448.98 62.02 o -16 1 2 776.46 848.71 74.89 o -15 1 2 1868.37 1920.46 133.10 o -14 1 2 1147.63 1249.05 81.62 o -13 1 2 1686.97 1699.09 93.45 o -12 1 2 1868.09 1823.56 151.80 o -11 1 2 1511.85 1677.68 151.61 o -10 1 2 626.56 665.27 48.41 o -9 1 2 147.21 195.36 31.83 o -8 1 2 280.14 284.06 27.34 o -7 1 2 10801.33 10433.44 129.70 o -6 1 2 8.69 23.65 14.19 o -5 1 2 4.36 -14.78 12.42 o -4 1 2 57.39 19.75 11.85 o -3 1 2 127.98 120.11 11.97 o -2 1 2 652.42 620.26 16.58 o -1 1 2 19324.96 19701.95 162.65 o 0 1 2 8497.26 8234.69 84.24 o 1 1 2 11142.87 11150.63 112.08 o 2 1 2 6797.10 7049.76 74.15 o 3 1 2 994.58 941.39 32.49 o 4 1 2 31.49 25.91 14.04 o 5 1 2 8247.15 7775.71 107.53 o 6 1 2 1116.01 997.99 42.21 o 7 1 2 541.91 539.84 31.73 o 8 1 2 9875.69 9917.60 147.19 o 9 1 2 247.01 240.39 27.31 o 10 1 2 3710.22 3422.59 77.14 o 11 1 2 4208.91 4317.97 127.88 o 12 1 2 1464.56 1444.33 92.07 o 13 1 2 1604.76 1729.41 74.34 o 14 1 2 834.61 757.60 69.22 o 15 1 2 820.11 725.25 68.59 o 16 1 2 527.31 600.38 68.18 o 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