#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/62/2226273.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_2226273_Fobs loop_ _publ_author_name 'Vikneswaran, M. R.' 'Teoh, Siang Guan' 'Yeap, Chin Sing' 'Fun, Hoong-Kun' _publ_section_title ; Ferrocene-1-carbaldehyde thiosemicarbazone ; _journal_coeditor_code RZ2447 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m679 _journal_volume 66 _journal_year 2010 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 94.447 _cell_angle_beta 97.965 _cell_angle_gamma 97.639 _cell_length_a 5.8390 _cell_length_b 12.7092 _cell_length_c 16.7675 _exptl_crystal_F_000 592.00 _reflns_d_resolution_high 0.7697 _[local]_cod_data_source_file rz2447Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' fe1aam in P-1 (100K)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 153.76 _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' 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 2468.81 2410.70 35.21 o 2 0 0 52.28 54.94 11.66 o 3 0 0 4759.47 4768.08 70.71 o 4 0 0 2091.11 2024.58 55.61 o 5 0 0 164.09 267.02 32.85 o 6 0 0 599.15 680.20 56.45 o 7 0 0 75.21 121.30 49.36 o -7 1 0 61.19 13.70 56.77 o -6 1 0 66.44 23.29 28.26 o -5 1 0 269.40 339.67 31.54 o -4 1 0 900.86 855.37 38.34 o -3 1 0 1435.74 1413.73 50.54 o -2 1 0 6443.43 5939.21 83.16 o -1 1 0 4745.52 4862.61 55.85 o 0 1 0 6.91 -6.94 3.47 o 1 1 0 1266.33 1268.97 20.89 o 2 1 0 3721.06 3660.74 44.35 o 3 1 0 8.90 6.13 10.53 o 4 1 0 48.46 42.37 17.48 o 5 1 0 193.10 233.15 32.23 o 6 1 0 259.08 309.05 59.93 o 7 1 0 0.62 14.65 45.63 o -7 2 0 459.41 491.74 59.95 o -6 2 0 1458.83 1409.85 56.70 o -5 2 0 3.84 45.70 21.34 o -4 2 0 3.34 -6.64 13.97 o -3 2 0 6058.75 5697.81 77.02 o -2 2 0 699.05 702.39 26.02 o -1 2 0 5944.38 5950.01 63.72 o 0 2 0 18193.28 23592.60 128.20 o 1 2 0 1048.53 983.38 29.06 o 2 2 0 2065.89 1933.09 32.26 o 3 2 0 7853.89 7389.00 76.84 o 4 2 0 1275.61 1299.75 49.46 o 5 2 0 225.09 386.03 54.15 o 6 2 0 428.53 416.22 66.46 o 7 2 0 69.81 58.41 51.04 o -7 3 0 115.16 96.92 39.86 o -6 3 0 182.07 207.03 34.89 o -5 3 0 951.54 1158.38 50.89 o -4 3 0 1141.81 1129.37 47.85 o -3 3 0 577.13 506.03 29.55 o -2 3 0 158.30 150.58 23.01 o -1 3 0 4311.55 4327.10 68.87 o 0 3 0 362.45 533.33 16.61 o 1 3 0 274.36 367.05 20.74 o 2 3 0 55.37 74.84 12.50 o 3 3 0 0.44 -1.44 9.76 o 4 3 0 49.32 61.46 15.41 o 5 3 0 24.39 16.38 33.97 o 6 3 0 47.78 16.81 53.29 o 7 3 0 87.94 76.46 58.56 o -7 4 0 80.43 143.19 71.54 o -6 4 0 662.33 686.62 51.91 o -5 4 0 335.04 474.66 93.10 o -4 4 0 653.70 741.46 40.79 o -3 4 0 9529.27 8979.80 120.39 o -2 4 0 124.65 148.53 20.44 o -1 4 0 3184.42 2964.16 56.16 o 0 4 0 4304.18 5490.34 43.19 o 1 4 0 2441.43 2270.95 29.74 o 2 4 0 23.98 16.27 11.35 o 3 4 0 1425.41 1320.44 34.39 o 4 4 0 271.07 299.68 33.00 o 5 4 0 9.07 60.62 43.44 o 6 4 0 301.78 348.07 75.61 o -7 5 0 672.84 674.74 98.95 o -6 5 0 173.81 209.23 44.18 o -5 5 0 183.54 185.97 35.66 o -4 5 0 104.35 74.34 25.83 o -3 5 0 104.65 95.26 24.79 o -2 5 0 1537.59 1478.75 45.60 o -1 5 0 3233.75 3072.55 40.13 o 0 5 0 187.14 261.78 15.55 o 1 5 0 1.77 -0.69 9.08 o 2 5 0 1237.54 1176.83 34.92 o 3 5 0 777.20 674.73 26.67 o 4 5 0 3.98 28.12 29.50 o 5 5 0 494.63 547.46 82.31 o 6 5 0 174.96 184.00 65.56 o -7 6 0 439.01 649.66 132.29 o -6 6 0 617.07 692.69 63.34 o -5 6 0 470.65 480.45 49.33 o -4 6 0 3273.83 3128.73 86.93 o -3 6 0 1747.39 1843.27 59.21 o -2 6 0 0.20 -14.52 14.84 o -1 6 0 325.13 375.27 20.51 o 0 6 0 863.09 1087.16 28.92 o 1 6 0 219.84 325.58 19.67 o 2 6 0 855.00 833.51 33.30 o 3 6 0 1234.99 1239.31 47.38 o 4 6 0 134.05 96.63 45.52 o 5 6 0 167.93 208.58 72.86 o 6 6 0 944.36 943.35 113.87 o -7 7 0 120.12 120.96 63.16 o -6 7 0 745.91 852.63 81.25 o -5 7 0 68.25 138.60 38.99 o -4 7 0 365.64 483.40 54.42 o -3 7 0 53.45 101.90 31.66 o -2 7 0 1065.12 1087.83 38.97 o -1 7 0 542.87 594.84 31.53 o 0 7 0 1038.57 1261.91 33.00 o 1 7 0 2023.59 2168.72 38.06 o 2 7 0 3997.92 3722.08 86.45 o 3 7 0 832.97 752.32 63.67 o 4 7 0 480.72 404.38 71.54 o 5 7 0 719.18 940.56 177.58 o 6 7 0 419.91 499.02 91.16 o -7 8 0 700.78 692.97 72.27 o -6 8 0 271.83 274.72 60.55 o -5 8 0 736.47 942.42 111.25 o -4 8 0 3344.28 3143.72 157.32 o -3 8 0 12.32 14.73 26.87 o -2 8 0 241.98 272.26 24.10 o -1 8 0 1352.01 1308.94 33.55 o 0 8 0 7287.04 8866.48 83.81 o 1 8 0 1060.22 1274.19 55.64 o 2 8 0 125.12 117.28 32.80 o 3 8 0 1554.59 1520.56 81.25 o 4 8 0 69.73 38.97 46.86 o 5 8 0 196.40 250.82 146.89 o -6 9 0 536.10 688.46 81.94 o -5 9 0 256.57 471.87 161.23 o -4 9 0 543.39 594.15 95.13 o -3 9 0 215.43 175.60 35.52 o -2 9 0 438.23 416.42 30.20 o -1 9 0 300.26 307.31 24.07 o 0 9 0 183.30 270.97 26.13 o 1 9 0 0.63 21.91 21.87 o 2 9 0 863.28 940.00 67.90 o 3 9 0 222.46 185.08 47.58 o 4 9 0 307.44 252.41 67.83 o 5 9 0 1023.33 1330.73 129.40 o -6 10 0 239.85 253.90 74.25 o -5 10 0 236.95 202.92 50.87 o -4 10 0 7.10 28.58 31.05 o -3 10 0 1845.59 1757.55 71.16 o -2 10 0 1097.80 1148.14 41.49 o -1 10 0 1324.53 1238.10 38.45 o 0 10 0 1458.92 1816.63 61.91 o 1 10 0 339.80 271.25 32.10 o 2 10 0 342.83 344.07 57.47 o 3 10 0 797.97 940.53 101.91 o 4 10 0 34.46 65.08 79.75 o 5 10 0 275.89 386.00 88.89 o -6 11 0 1.47 -37.28 39.63 o -5 11 0 117.03 156.96 42.42 o -4 11 0 309.37 348.42 50.82 o -3 11 0 973.61 1037.02 63.58 o -2 11 0 954.57 964.18 42.13 o -1 11 0 1389.55 1394.67 53.35 o 0 11 0 0.63 -19.26 23.62 o 1 11 0 53.83 57.76 29.62 o 2 11 0 56.30 12.90 36.16 o 3 11 0 122.26 43.75 97.57 o 4 11 0 446.14 445.16 91.98 o -5 12 0 0.16 -54.60 36.69 o -4 12 0 155.71 199.19 43.01 o -3 12 0 1160.22 1120.94 60.13 o -2 12 0 83.05 46.88 25.98 o -1 12 0 1560.66 1476.11 62.42 o 0 12 0 196.05 243.27 40.68 o 1 12 0 3.48 67.65 59.02 o 2 12 0 1009.15 895.57 84.58 o 3 12 0 259.79 325.14 78.61 o 4 12 0 13.63 20.18 64.05 o -5 13 0 16.61 -9.82 38.36 o -4 13 0 363.87 340.76 47.24 o -3 13 0 4.65 66.69 39.87 o -2 13 0 392.40 453.22 37.65 o -1 13 0 599.92 623.55 53.28 o 0 13 0 467.34 568.65 63.13 o 1 13 0 339.71 397.29 48.45 o 2 13 0 484.24 443.20 74.53 o 3 13 0 116.08 9.96 92.83 o -4 14 0 1123.39 1105.47 68.82 o -3 14 0 22.48 16.20 34.80 o -2 14 0 3.45 -16.81 30.70 o -1 14 0 606.13 652.40 56.72 o 0 14 0 64.37 73.38 49.53 o 1 14 0 186.04 181.06 67.97 o 2 14 0 1152.73 1034.64 99.34 o -4 15 0 147.35 140.31 44.37 o -3 15 0 32.74 59.70 40.51 o -2 15 0 2041.74 1878.91 114.90 o -1 15 0 69.44 81.67 49.06 o 0 15 0 66.35 19.42 60.16 o 1 15 0 680.54 624.11 68.86 o 2 15 0 808.48 660.88 98.84 o -2 16 0 46.19 41.67 63.89 o -1 16 0 179.18 127.83 55.35 o 0 16 0 50.79 102.85 56.97 o 0 -16 1 227.15 283.64 64.88 o 1 -16 1 15.94 12.92 53.80 o 2 -16 1 12.15 65.26 63.84 o -2 -15 1 125.14 72.99 70.81 o -1 -15 1 671.76 525.76 82.78 o 0 -15 1 171.20 208.95 58.75 o 1 -15 1 65.65 144.04 53.12 o 2 -15 1 82.47 103.59 59.91 o 3 -15 1 405.31 300.35 43.64 o 4 -15 1 35.67 32.37 38.33 o -3 -14 1 104.15 87.62 73.91 o -2 -14 1 104.64 106.72 55.73 o -1 -14 1 254.22 205.49 46.23 o 0 -14 1 2.79 -21.41 59.03 o 1 -14 1 326.11 286.92 90.37 o 2 -14 1 32.93 4.46 27.87 o 3 -14 1 496.73 435.03 45.19 o 4 -14 1 66.51 43.79 37.11 o -3 -13 1 331.83 383.15 94.37 o -2 -13 1 291.40 283.62 56.89 o -1 -13 1 899.01 941.10 61.38 o 0 -13 1 138.06 165.91 38.76 o 1 -13 1 170.54 161.50 42.15 o 2 -13 1 655.73 584.66 39.29 o 3 -13 1 84.18 107.30 35.80 o 4 -13 1 196.21 207.84 46.99 o 5 -13 1 1494.31 1629.72 122.01 o -4 -12 1 286.39 353.66 87.96 o -3 -12 1 448.12 484.67 156.96 o -2 -12 1 2.28 8.44 50.20 o -1 -12 1 17.29 35.45 39.81 o 0 -12 1 408.64 505.75 46.40 o 1 -12 1 737.55 670.15 43.39 o 2 -12 1 234.48 212.61 30.44 o 3 -12 1 332.14 324.54 48.36 o 4 -12 1 747.39 730.37 82.25 o 5 -12 1 1.48 21.94 36.96 o -4 -11 1 14.24 96.80 101.10 o -3 -11 1 238.42 300.55 74.29 o -2 -11 1 1013.10 846.65 65.17 o -1 -11 1 289.87 367.22 41.47 o 0 -11 1 0.20 -59.92 36.39 o 1 -11 1 32.17 11.45 21.48 o 2 -11 1 3952.94 3945.61 67.38 o 3 -11 1 8.62 -0.07 28.44 o 4 -11 1 357.00 413.73 62.14 o 5 -11 1 715.19 723.16 66.99 o 6 -11 1 46.02 149.44 48.57 o -5 -10 1 71.99 103.63 168.86 o -4 -10 1 460.97 639.72 202.57 o -3 -10 1 234.14 223.21 55.33 o -2 -10 1 21.63 11.65 32.70 o -1 -10 1 41.24 17.47 39.79 o 0 -10 1 1138.00 1351.15 43.43 o 1 -10 1 354.53 363.31 32.30 o 2 -10 1 144.36 167.32 29.30 o 3 -10 1 379.96 363.14 52.29 o 4 -10 1 2836.21 2717.05 120.16 o 5 -10 1 11.74 62.80 48.68 o 6 -10 1 23.59 108.21 53.31 o -5 -9 1 121.42 234.44 134.05 o -4 -9 1 1579.83 1623.11 127.08 o -3 -9 1 515.99 347.78 55.46 o -2 -9 1 106.20 127.10 36.24 o -1 -9 1 1867.89 1666.58 59.69 o 0 -9 1 1048.12 1276.34 39.81 o 1 -9 1 2174.79 2067.70 43.11 o 2 -9 1 4248.17 4027.11 76.15 o 3 -9 1 4.24 -2.71 30.13 o 4 -9 1 5.69 8.89 33.80 o 5 -9 1 509.85 566.78 68.67 o 6 -9 1 128.91 65.34 49.62 o -6 -8 1 363.96 457.20 93.25 o -5 -8 1 79.86 155.14 61.42 o -4 -8 1 1379.40 1319.43 111.38 o -3 -8 1 103.55 119.11 42.89 o -2 -8 1 3300.74 2962.16 95.94 o -1 -8 1 1681.23 1562.08 44.42 o 0 -8 1 2309.20 2915.86 43.97 o 1 -8 1 789.91 766.45 35.93 o 2 -8 1 44.84 44.74 20.81 o 3 -8 1 3.63 67.14 26.33 o 4 -8 1 1.97 17.50 32.97 o 5 -8 1 2.26 75.74 48.09 o 6 -8 1 23.21 10.18 43.80 o -6 -7 1 29.20 112.45 147.30 o -5 -7 1 1355.49 1622.03 128.83 o -4 -7 1 1241.55 1353.44 104.38 o -3 -7 1 320.64 378.19 52.07 o -2 -7 1 1445.19 1353.64 42.78 o -1 -7 1 6798.61 6449.08 73.21 o 0 -7 1 975.85 1389.18 33.81 o 1 -7 1 6021.57 5631.62 78.85 o 2 -7 1 3005.51 3040.65 60.22 o 3 -7 1 94.83 129.12 29.57 o 4 -7 1 79.37 44.62 27.99 o 5 -7 1 1349.62 1415.90 83.12 o 6 -7 1 376.50 371.71 62.00 o 7 -7 1 13.00 62.74 50.38 o -6 -6 1 92.49 111.89 60.78 o -5 -6 1 581.84 902.50 100.83 o -4 -6 1 241.91 258.69 49.79 o -3 -6 1 120.61 89.34 34.59 o -2 -6 1 974.62 1034.99 35.38 o -1 -6 1 4691.68 4366.58 55.56 o 0 -6 1 463.47 622.54 21.17 o 1 -6 1 5732.38 5403.98 62.58 o 2 -6 1 734.14 756.89 35.11 o 3 -6 1 28.54 65.17 22.74 o 4 -6 1 10.09 7.82 26.90 o 5 -6 1 330.58 293.37 48.71 o 6 -6 1 20.25 -16.30 33.71 o 7 -6 1 184.79 292.32 78.22 o -6 -5 1 84.97 148.15 79.36 o -5 -5 1 750.91 846.45 93.67 o -4 -5 1 476.69 437.75 53.09 o -3 -5 1 304.81 267.98 25.15 o -2 -5 1 5969.11 5399.45 74.07 o -1 -5 1 491.36 423.64 20.86 o 0 -5 1 4304.98 5406.17 51.24 o 1 -5 1 1379.34 1365.34 32.38 o 2 -5 1 2843.43 2850.43 63.85 o 3 -5 1 2065.40 1966.73 68.94 o 4 -5 1 3935.03 3892.86 92.84 o 5 -5 1 914.43 1042.35 63.13 o 6 -5 1 5.09 59.10 43.04 o 7 -5 1 0.38 23.69 56.36 o -6 -4 1 483.75 327.57 77.01 o -5 -4 1 1633.04 1699.31 108.94 o -4 -4 1 531.93 593.44 56.57 o -3 -4 1 0.31 17.03 10.88 o -2 -4 1 71.20 58.11 13.24 o -1 -4 1 567.51 617.38 20.86 o 0 -4 1 3014.62 3538.76 42.45 o 1 -4 1 118.81 110.96 14.41 o 2 -4 1 280.37 329.48 27.05 o 3 -4 1 143.80 178.44 25.88 o 4 -4 1 1795.00 1636.93 52.90 o 5 -4 1 48.77 44.52 24.94 o 6 -4 1 0.25 -0.27 25.63 o 7 -4 1 624.97 654.70 81.27 o -7 -3 1 233.96 380.25 175.37 o -6 -3 1 129.23 151.87 58.30 o -5 -3 1 1055.14 1149.33 76.08 o -4 -3 1 507.29 506.75 40.61 o -3 -3 1 384.44 451.35 24.37 o -2 -3 1 5414.53 4977.44 50.36 o -1 -3 1 196.09 199.98 31.59 o 0 -3 1 9399.91 11591.09 73.88 o 1 -3 1 1938.96 1790.06 40.70 o 2 -3 1 3913.52 3499.59 66.18 o 3 -3 1 1745.28 1720.66 45.26 o 4 -3 1 1291.67 1337.19 51.93 o 5 -3 1 2385.22 2274.89 66.95 o 6 -3 1 172.09 238.98 37.83 o 7 -3 1 287.27 274.58 64.78 o -7 -2 1 464.32 479.48 86.45 o -6 -2 1 326.27 321.61 60.47 o -5 -2 1 0.01 39.96 20.72 o -4 -2 1 1072.48 1006.25 42.76 o -3 -2 1 376.64 364.81 22.99 o -2 -2 1 461.07 572.58 23.71 o -1 -2 1 2043.47 2155.90 48.53 o 0 -2 1 8845.58 10776.84 80.95 o 1 -2 1 449.58 479.58 32.09 o 2 -2 1 83.50 67.41 14.23 o 3 -2 1 478.05 590.02 33.28 o 4 -2 1 7690.64 7244.84 99.75 o 5 -2 1 163.55 253.41 32.11 o 6 -2 1 281.79 284.85 56.73 o 7 -2 1 506.21 651.95 73.26 o -7 -1 1 3.18 72.91 47.96 o -6 -1 1 202.81 152.66 49.88 o -5 -1 1 1388.58 1535.75 60.91 o -4 -1 1 43.77 72.84 18.71 o -3 -1 1 1081.06 1013.11 35.03 o -2 -1 1 2569.67 2388.36 45.52 o -1 -1 1 16047.64 15701.23 102.45 o 1 -1 1 19912.21 19774.29 139.08 o 2 -1 1 4312.45 4199.11 48.78 o 3 -1 1 1.87 6.85 10.39 o 4 -1 1 222.31 264.24 45.16 o 5 -1 1 1153.18 1156.23 46.51 o 6 -1 1 35.60 24.10 27.81 o 7 -1 1 856.88 929.71 151.51 o -7 0 1 114.27 115.07 51.63 o -6 0 1 63.37 114.69 29.92 o -5 0 1 2040.10 1936.71 61.63 o -4 0 1 1231.63 1234.81 54.18 o -3 0 1 3512.11 3284.51 109.31 o -2 0 1 1464.85 1444.25 36.46 o -1 0 1 7139.34 6747.54 167.12 o 0 0 1 128.56 -0.27 1.81 o 1 0 1 12788.00 12652.97 162.55 o 2 0 1 12.51 5.46 15.40 o 3 0 1 3591.28 3379.01 53.51 o 4 0 1 2353.27 2245.41 51.70 o 5 0 1 346.66 344.84 31.67 o 6 0 1 136.48 139.46 37.41 o 7 0 1 678.38 809.92 90.87 o -7 1 1 76.19 107.13 48.52 o -6 1 1 738.53 843.14 49.04 o -5 1 1 1023.03 1279.57 56.41 o -4 1 1 427.78 476.33 36.27 o -3 1 1 130.91 130.75 21.36 o -2 1 1 7.59 -20.25 12.21 o -1 1 1 1859.27 1982.37 45.06 o 0 1 1 324.99 357.57 13.58 o 1 1 1 15618.52 15407.01 116.81 o 2 1 1 2633.14 2605.30 38.79 o 3 1 1 1993.52 1861.54 40.35 o 4 1 1 2062.73 1972.91 48.47 o 5 1 1 178.78 233.90 35.62 o 6 1 1 15.51 52.29 40.65 o 7 1 1 304.94 236.03 62.96 o -7 2 1 218.65 177.56 37.31 o -6 2 1 121.96 101.40 27.03 o -5 2 1 287.85 358.74 51.90 o -4 2 1 14.63 66.92 18.93 o -3 2 1 586.26 589.50 29.70 o -2 2 1 411.09 512.16 23.14 o -1 2 1 2932.20 2900.23 45.32 o 0 2 1 7018.56 8837.34 59.32 o 1 2 1 8511.55 8453.91 70.61 o 2 2 1 1587.30 1547.10 30.51 o 3 2 1 1409.53 1379.72 35.40 o 4 2 1 88.04 42.32 16.35 o 5 2 1 87.84 148.48 29.56 o 6 2 1 1447.34 1487.75 105.07 o 7 2 1 391.71 451.79 81.31 o -7 3 1 0.11 21.53 32.62 o -6 3 1 813.56 912.51 55.34 o -5 3 1 1531.65 1462.80 55.47 o -4 3 1 3220.80 3239.33 68.20 o -3 3 1 457.93 517.98 28.36 o -2 3 1 4579.04 4190.68 55.68 o -1 3 1 1917.33 1924.82 37.52 o 0 3 1 5383.43 6741.23 53.89 o 1 3 1 2017.31 2092.14 34.82 o 2 3 1 13.59 5.72 9.43 o 3 3 1 77.30 94.41 15.24 o 4 3 1 3348.38 3315.90 61.09 o 5 3 1 67.46 50.53 27.86 o 6 3 1 27.28 52.48 48.65 o 7 3 1 43.93 107.88 72.86 o -7 4 1 13.21 100.75 49.11 o -6 4 1 354.02 410.49 63.50 o -5 4 1 85.86 156.85 29.28 o -4 4 1 715.93 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