#------------------------------------------------------------------------------ #$Date: 2011-09-16 16:46:08 +0100 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: svn://www.crystallography.net/cod/hkl/2/2011902.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_2011902_Fobs loop_ _publ_author_name 'Elmali, Ayhan' 'Elerman, Yalc\?in' 'Svoboda, Ingrid' _publ_section_title ; {Bis[2-(2-oxido-1-naphthylmethylideneamino)phenyl] disulfide}chloroiron(III) ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 375 _journal_page_last 376 _journal_volume 57 _journal_year 2001 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 8.5580 _cell_length_b 12.9890 _cell_length_c 24.9910 _exptl_crystal_F_000 1324.00 _reflns_d_resolution_high 0.8117 _[local]_cod_data_source_file sk1428Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' AY61 P212121 29.5.2000' _shelx_refln_list_code 4 _shelx_f_calc_maximum 268.33 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' '-x+1/2, -y, 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 72000.26 68296.45 1188.58 o 4 0 0 2240.51 2268.98 44.00 o 6 0 0 1597.20 1671.79 19.41 o 8 0 0 182.92 186.48 5.21 o 10 0 0 1221.59 1335.69 36.07 o 1 1 0 6345.75 6822.86 112.89 o 2 1 0 14291.02 14724.16 154.37 o 3 1 0 2407.51 2412.97 38.04 o 4 1 0 979.36 919.88 8.29 o 5 1 0 783.75 812.15 8.94 o 6 1 0 5172.29 5121.55 24.29 o 7 1 0 907.97 881.76 18.87 o 8 1 0 47.27 39.93 3.00 o 9 1 0 1.08 -12.33 17.65 o 10 1 0 73.45 86.25 4.55 o 0 2 0 4348.37 4787.82 24.40 o 1 2 0 347.87 341.05 6.67 o 2 2 0 12019.79 12831.58 120.28 o 3 2 0 6859.50 7199.02 210.15 o 4 2 0 1072.31 1161.61 21.51 o 5 2 0 9857.57 9411.10 219.36 o 6 2 0 281.35 268.64 5.39 o 7 2 0 18.01 19.88 3.75 o 8 2 0 93.72 106.41 4.93 o 9 2 0 1362.35 1425.84 34.61 o 10 2 0 0.81 15.15 16.47 o 1 3 0 7288.93 7698.82 114.51 o 2 3 0 649.34 611.73 8.44 o 3 3 0 0.74 4.90 1.56 o 4 3 0 6114.35 6071.62 32.72 o 5 3 0 43.10 49.33 3.93 o 6 3 0 1558.23 1561.20 26.31 o 7 3 0 512.73 534.57 15.01 o 8 3 0 114.57 122.19 5.07 o 9 3 0 43.21 36.70 5.21 o 10 3 0 98.87 108.71 6.74 o 0 4 0 31239.17 32530.61 124.35 o 1 4 0 22.48 27.56 1.42 o 2 4 0 450.32 480.79 7.98 o 3 4 0 51.29 79.23 6.33 o 4 4 0 438.43 448.66 15.85 o 5 4 0 86.74 111.32 20.12 o 6 4 0 778.78 773.04 17.48 o 7 4 0 504.44 480.07 15.15 o 8 4 0 31.76 30.44 4.10 o 9 4 0 294.23 332.51 10.15 o 10 4 0 361.33 395.97 9.52 o 1 5 0 170.01 156.77 3.46 o 2 5 0 560.96 524.00 8.90 o 3 5 0 188.57 274.99 6.64 o 4 5 0 2996.80 3147.59 23.74 o 5 5 0 515.69 527.26 10.34 o 6 5 0 2154.92 2090.57 24.07 o 7 5 0 46.60 39.69 4.17 o 8 5 0 80.88 74.23 4.80 o 9 5 0 43.64 48.38 5.49 o 10 5 0 538.42 582.18 16.82 o 0 6 0 7044.93 7601.26 48.51 o 1 6 0 158.64 145.52 8.41 o 2 6 0 3404.73 3894.49 75.62 o 3 6 0 270.02 227.74 4.99 o 4 6 0 578.98 598.72 11.85 o 5 6 0 10004.17 9817.22 86.15 o 6 6 0 12.44 27.35 2.90 o 7 6 0 144.39 131.09 4.87 o 8 6 0 3.60 8.97 14.04 o 9 6 0 419.32 398.27 12.09 o 1 7 0 10918.83 11903.51 49.25 o 2 7 0 170.60 156.91 3.65 o 3 7 0 209.48 206.29 4.51 o 4 7 0 207.39 210.69 4.26 o 5 7 0 1240.73 1228.94 21.30 o 6 7 0 580.33 592.43 13.45 o 7 7 0 333.34 353.37 10.70 o 8 7 0 77.80 56.58 5.28 o 9 7 0 3.18 -3.96 15.85 o 0 8 0 12826.26 13056.54 77.71 o 1 8 0 1476.66 1541.50 17.18 o 2 8 0 26.44 14.19 5.39 o 3 8 0 80.35 98.88 2.54 o 4 8 0 889.62 913.71 16.18 o 5 8 0 313.39 338.10 7.49 o 6 8 0 1062.93 1078.17 21.37 o 7 8 0 286.95 285.46 8.69 o 8 8 0 25.97 20.37 4.93 o 9 8 0 37.77 58.25 5.56 o 1 9 0 246.59 248.01 5.70 o 2 9 0 1531.96 1673.32 54.87 o 3 9 0 98.25 107.47 2.94 o 4 9 0 712.32 761.83 18.28 o 5 9 0 0.62 -8.12 9.45 o 6 9 0 36.45 35.58 3.30 o 7 9 0 130.38 129.14 5.84 o 8 9 0 0.54 -7.78 13.69 o 0 10 0 1359.76 1356.47 26.48 o 1 10 0 161.31 173.73 3.80 o 2 10 0 548.33 558.87 11.76 o 3 10 0 157.04 177.10 4.24 o 4 10 0 1856.07 1815.88 23.57 o 5 10 0 2397.80 2375.60 28.54 o 6 10 0 133.75 121.62 4.27 o 7 10 0 7.94 -14.25 14.25 o 8 10 0 5.75 2.02 4.80 o 1 11 0 1628.34 1727.11 22.21 o 2 11 0 30.01 29.22 4.41 o 3 11 0 137.52 136.28 3.47 o 4 11 0 36.00 33.18 3.72 o 5 11 0 222.24 226.59 5.38 o 6 11 0 379.51 389.25 8.22 o 7 11 0 92.75 90.64 5.98 o 0 12 0 3488.45 3721.95 48.86 o 1 12 0 878.05 842.02 17.87 o 2 12 0 40.49 53.16 2.98 o 3 12 0 2.26 4.59 9.23 o 4 12 0 0.78 -4.64 17.86 o 5 12 0 384.15 388.00 7.94 o 6 12 0 308.55 302.43 7.68 o 1 13 0 123.24 129.08 7.16 o 2 13 0 276.29 282.22 8.41 o 3 13 0 148.68 137.63 5.21 o 4 13 0 910.58 900.68 18.05 o 5 13 0 9.42 13.57 4.95 o 6 13 0 448.24 380.08 8.41 o 0 14 0 2650.94 2629.95 46.08 o 1 14 0 30.04 39.50 3.78 o 2 14 0 446.63 431.34 9.18 o 3 14 0 261.99 266.43 5.33 o 4 14 0 637.57 689.98 21.03 o 5 14 0 421.07 387.73 7.61 o 1 15 0 1607.87 1606.94 28.41 o 2 15 0 36.22 39.08 3.96 o 3 15 0 63.39 72.78 4.35 o 0 16 0 430.52 412.65 10.56 o 1 0 1 24.02 26.78 3.23 o 2 0 1 7519.44 7819.63 77.86 o 3 0 1 471.25 416.41 8.73 o 4 0 1 62.83 64.88 1.30 o 5 0 1 24234.66 23620.97 191.39 o 6 0 1 139.91 140.60 2.11 o 7 0 1 647.92 668.41 14.49 o 8 0 1 8.43 11.95 3.02 o 9 0 1 1256.71 1336.45 23.93 o 10 0 1 10.99 24.28 15.01 o -10 1 1 235.70 248.44 6.05 o -9 1 1 133.50 140.21 4.32 o -8 1 1 425.80 414.32 9.22 o -7 1 1 1303.26 1282.18 26.41 o -6 1 1 581.62 565.75 7.89 o -5 1 1 374.46 362.40 12.47 o -4 1 1 421.27 385.02 5.29 o -3 1 1 139.83 126.75 4.68 o -2 1 1 6120.65 6148.78 73.04 o -1 1 1 18865.58 19841.48 338.75 o 0 1 1 1291.68 1440.75 53.55 o 1 1 1 18655.26 19659.49 286.56 o 2 1 1 5673.85 5731.27 92.93 o 3 1 1 136.57 122.83 5.17 o 4 1 1 464.99 433.14 7.50 o 5 1 1 369.45 361.53 7.36 o 6 1 1 630.57 623.11 8.54 o 7 1 1 1282.60 1248.62 19.24 o 8 1 1 415.77 413.88 14.07 o 9 1 1 150.24 148.54 4.30 o 10 1 1 241.06 247.39 5.50 o -10 2 1 669.49 708.26 22.66 o -9 2 1 57.55 69.30 5.77 o -8 2 1 71.95 78.54 4.45 o -7 2 1 186.12 188.50 6.26 o -6 2 1 680.51 684.72 21.86 o -5 2 1 111.25 130.21 2.83 o -4 2 1 4129.17 4267.50 25.07 o -3 2 1 4705.35 4812.26 193.36 o -2 2 1 54240.98 60142.13 1307.16 o -1 2 1 4918.56 5465.39 36.53 o 0 2 1 13783.29 15056.99 230.52 o 1 2 1 4801.64 5297.89 106.00 o 2 2 1 53248.25 57798.62 940.58 o 3 2 1 4749.35 4865.99 159.58 o 4 2 1 4160.56 4339.44 28.84 o 5 2 1 124.36 187.48 33.99 o 6 2 1 667.29 654.15 14.46 o 7 2 1 164.55 176.61 5.35 o 8 2 1 79.18 80.21 4.38 o 9 2 1 66.83 81.46 5.70 o 10 2 1 702.03 768.45 22.87 o -10 3 1 91.36 111.07 6.74 o -9 3 1 27.93 29.05 5.21 o -8 3 1 48.25 46.85 4.52 o -7 3 1 599.85 565.78 17.58 o -6 3 1 191.68 173.89 5.87 o -5 3 1 535.26 530.94 10.55 o -4 3 1 551.00 627.63 21.23 o -3 3 1 7.01 10.92 1.59 o -2 3 1 3265.52 3308.74 128.93 o -1 3 1 5387.47 5736.90 130.29 o 0 3 1 4605.58 5047.63 203.48 o 1 3 1 5215.13 5561.13 22.51 o 2 3 1 3051.49 3070.46 34.16 o 3 3 1 1.84 3.45 4.94 o 4 3 1 472.86 583.76 21.65 o 5 3 1 464.55 484.43 50.25 o 6 3 1 148.97 138.38 9.97 o 7 3 1 605.64 586.07 17.79 o 8 3 1 51.71 50.60 4.45 o 9 3 1 30.46 26.76 5.21 o 10 3 1 100.29 114.82 6.60 o -10 4 1 85.60 81.74 6.12 o -9 4 1 438.21 439.00 13.14 o -8 4 1 71.61 64.78 4.66 o -7 4 1 12.51 13.76 3.96 o -6 4 1 246.76 256.89 12.86 o -5 4 1 15993.88 15441.03 200.28 o -4 4 1 4271.66 4476.68 27.59 o -3 4 1 229.00 233.87 4.78 o -2 4 1 1492.95 1679.11 13.83 o -1 4 1 1155.76 1310.22 11.28 o 0 4 1 106.62 110.00 5.14 o 1 4 1 1064.20 1196.02 12.86 o 2 4 1 1572.74 1753.71 73.09 o 3 4 1 213.95 242.18 7.65 o 4 4 1 4189.38 4562.20 55.85 o 5 4 1 16327.02 16009.97 66.36 o 6 4 1 237.14 238.71 9.59 o 7 4 1 13.86 14.18 3.96 o 8 4 1 69.87 65.34 4.66 o 9 4 1 448.63 481.67 13.21 o 10 4 1 77.18 66.38 6.81 o -10 5 1 49.44 58.59 6.33 o -9 5 1 73.64 82.64 6.19 o -8 5 1 378.26 364.90 10.22 o -7 5 1 1645.22 1580.07 32.25 o -6 5 1 1655.19 1659.17 58.07 o -5 5 1 337.86 315.42 11.85 o -4 5 1 893.01 870.63 13.24 o -3 5 1 221.90 214.77 4.17 o -2 5 1 1752.16 2044.97 26.38 o -1 5 1 5125.03 5668.37 53.38 o 0 5 1 943.97 1075.37 60.71 o 1 5 1 4864.99 5347.94 36.63 o 2 5 1 1986.65 2336.46 41.04 o 3 5 1 213.39 207.11 4.34 o 4 5 1 872.68 862.12 13.00 o 5 5 1 396.38 365.50 8.65 o 6 5 1 1606.00 1646.27 21.72 o 7 5 1 1720.02 1732.70 33.29 o 8 5 1 385.59 358.09 10.63 o 9 5 1 70.82 75.55 6.12 o 10 5 1 42.34 45.80 6.33 o -9 6 1 611.11 606.78 19.18 o -8 6 1 35.89 30.65 5.00 o -7 6 1 1.04 -12.72 12.72 o -6 6 1 883.41 855.94 16.41 o -5 6 1 396.85 406.82 31.14 o -4 6 1 236.75 224.17 4.64 o -3 6 1 302.60 266.48 5.96 o -2 6 1 1411.89 1548.12 27.00 o -1 6 1 128.30 127.77 4.76 o 0 6 1 36835.43 39136.36 152.74 o 1 6 1 138.99 149.46 7.23 o 2 6 1 1412.70 1558.66 15.43 o 3 6 1 297.67 272.50 12.02 o 4 6 1 225.27 206.88 7.82 o 5 6 1 403.48 436.16 9.77 o 6 6 1 865.14 872.94 16.63 o 7 6 1 0.07 -11.19 12.65 o 8 6 1 18.62 18.98 5.00 o 9 6 1 638.43 622.56 19.04 o -9 7 1 48.17 50.60 5.35 o -8 7 1 22.72 11.05 15.15 o -7 7 1 832.47 776.10 22.03 o -6 7 1 1469.98 1374.37 21.28 o -5 7 1 958.02 963.19 17.29 o -4 7 1 1370.87 1326.47 20.64 o -3 7 1 302.82 314.56 17.62 o -2 7 1 2383.95 2553.50 21.27 o -1 7 1 2958.23 3272.02 23.91 o 0 7 1 3871.74 4635.49 100.89 o 1 7 1 2938.19 3232.36 23.10 o 2 7 1 2104.45 2277.11 19.85 o 3 7 1 288.36 295.05 6.86 o 4 7 1 1395.80 1366.79 17.59 o 5 7 1 911.22 912.04 17.52 o 6 7 1 1419.19 1356.67 20.69 o 7 7 1 797.49 782.63 21.69 o 8 7 1 20.84 24.47 4.66 o 9 7 1 58.53 55.12 5.91 o -9 8 1 159.76 179.32 6.95 o -8 8 1 39.57 35.31 4.93 o -7 8 1 15.40 22.94 4.38 o -6 8 1 16.09 21.50 4.73 o -5 8 1 3811.25 3682.12 32.39 o -4 8 1 1581.33 1636.83 89.80 o -3 8 1 19.30 20.44 2.17 o -2 8 1 201.79 213.36 4.61 o -1 8 1 255.87 295.02 6.48 o 0 8 1 188.20 168.46 4.21 o 1 8 1 193.27 237.56 11.89 o 2 8 1 219.50 232.99 4.78 o 3 8 1 60.40 61.67 2.43 o 4 8 1 1623.68 1675.83 22.59 o 5 8 1 3884.02 3764.90 49.94 o 6 8 1 14.80 15.85 3.13 o 7 8 1 16.47 25.51 4.38 o 8 8 1 36.87 31.83 4.93 o 9 8 1 140.53 154.16 6.88 o -8 9 1 118.13 120.52 5.91 o -7 9 1 451.33 446.16 13.48 o -6 9 1 89.59 105.43 3.72 o -5 9 1 515.76 523.57 10.78 o -4 9 1 288.38 289.22 14.77 o -3 9 1 54.92 53.47 3.02 o -2 9 1 617.96 641.36 15.08 o -1 9 1 1055.00 1031.05 15.48 o 0 9 1 64.07 70.39 5.04 o 1 9 1 940.38 942.55 14.78 o 2 9 1 587.99 618.88 14.94 o 3 9 1 38.02 38.52 3.44 o 4 9 1 263.16 273.95 8.38 o 5 9 1 546.14 543.70 11.82 o 6 9 1 79.52 88.13 4.48 o 7 9 1 433.20 416.76 12.79 o 8 9 1 112.05 105.72 5.84 o -8 10 1 13.22 14.39 15.78 o -7 10 1 209.88 213.17 6.88 o -6 10 1 275.83 281.49 5.87 o -5 10 1 518.29 523.83 17.06 o -4 10 1 232.30 225.78 12.23 o -3 10 1 96.27 100.07 3.51 o -2 10 1 36.78 38.10 7.23 o -1 10 1 506.96 500.70 18.25 o 0 10 1 5712.82 6013.52 39.00 o 1 10 1 478.96 446.84 9.95 o 2 10 1 27.33 29.84 2.69 o 3 10 1 88.39 90.25 5.25 o 4 10 1 225.68 225.25 9.84 o 5 10 1 499.48 503.26 9.82 o 6 10 1 272.65 280.69 6.66 o 7 10 1 194.39 200.45 6.19 o 8 10 1 5.87 4.10 5.42 o -7 11 1 68.01 68.88 5.28 o -6 11 1 154.01 171.31 6.29 o -5 11 1 88.91 82.91 4.19 o -4 11 1 657.36 656.60 22.59 o -3 11 1 85.40 93.02 3.31 o -2 11 1 341.02 321.79 8.27 o -1 11 1 211.07 217.09 8.65 o 0 11 1 28.41 34.22 10.29 o 1 11 1 173.35 169.79 6.78 o 2 11 1 319.75 314.09 11.36 o 3 11 1 76.79 80.38 3.13 o 4 11 1 607.20 634.37 14.32 o 5 11 1 77.35 77.65 9.04 o 6 11 1 150.61 173.74 8.38 o 7 11 1 60.49 68.88 5.28 o -6 12 1 150.26 148.52 4.94 o -5 12 1 1294.10 1260.74 30.37 o -4 12 1 1561.80 1553.70 24.74 o -3 12 1 283.77 279.02 6.57 o -2 12 1 249.43 276.27 5.87 o -1 12 1 4.91 6.67 4.14 o 0 12 1 855.76 925.80 18.57 o 1 12 1 0.28 4.64 8.68 o 2 12 1 256.99 273.52 5.77 o 3 12 1 252.09 252.24 5.30 o 4 12 1 1600.22 1614.62 24.94 o 5 12 1 1311.49 1362.15 24.23 o 6 12 1 140.18 141.22 5.73 o -6 13 1 86.88 89.23 5.98 o -5 13 1 544.90 557.44 12.32 o -4 13 1 41.02 43.96 14.35 o -3 13 1 113.98 110.84 4.08 o -2 13 1 65.54 62.98 3.74 o -1 13 1 667.58 697.40 15.06 o 0 13 1 18.53 6.94 18.52 o 1 13 1 636.17 629.06 14.71 o 2 13 1 57.48 57.74 3.67 o 3 13 1 126.33 116.89 4.21 o 4 13 1 50.67 52.77 4.01 o 5 13 1 555.48 542.83 22.42 o 6 13 1 88.14 82.77 4.81 o -5 14 1 414.00 407.59 8.35 o -4 14 1 12.74 12.53 5.57 o -3 14 1 233.78 232.14 8.17 o -2 14 1 116.24 113.64 4.30 o -1 14 1 792.46 813.95 16.52 o 0 14 1 1482.64 1448.90 85.35 o 1 14 1 758.29 785.19 15.38 o 2 14 1 116.01 114.81 9.49 o 3 14 1 235.65 233.56 5.52 o 4 14 1 10.31 -9.41 12.41 o 5 14 1 409.74 400.95 8.38 o -3 15 1 134.84 140.15 6.33 o -2 15 1 34.75 40.16 3.96 o -1 15 1 61.60 51.66 19.46 o 0 15 1 66.53 56.41 4.08 o 1 15 1 63.53 58.59 4.18 o 2 15 1 14.72 8.96 20.96 o 3 15 1 123.52 133.64 5.46 o 0 0 2 46276.96 37098.09 188.92 o 1 0 2 17939.13 18213.75 132.58 o 2 0 2 466.58 568.02 7.22 o 3 0 2 24.00 19.99 3.75 o 4 0 2 42.95 37.83 1.82 o 5 0 2 145.52 163.05 3.27 o 6 0 2 851.91 805.17 20.64 o 7 0 2 277.60 269.47 9.11 o 8 0 2 7.21 5.35 13.14 o 9 0 2 1211.27 1218.99 32.39 o 10 0 2 797.56 822.88 23.56 o -10 1 2 17.49 19.81 5.91 o -9 1 2 197.57 194.41 6.81 o -8 1 2 321.45 320.84 9.73 o -7 1 2 1676.42 1663.06 30.79 o -6 1 2 2265.46 2207.15 22.39 o -5 1 2 614.92 635.64 31.38 o -4 1 2 1404.03 1276.19 13.61 o -3 1 2 4363.04 4174.15 70.24 o -2 1 2 2767.70 2691.37 89.70 o -1 1 2 3189.16 3186.37 32.29 o 0 1 2 4668.10 4783.91 261.48 o 1 1 2 3175.97 3349.59 61.69 o 2 1 2 2642.64 2721.86 109.23 o 3 1 2 4286.16 4363.00 22.31 o 4 1 2 1433.66 1356.77 23.32 o 5 1 2 543.71 566.42 17.34 o 6 1 2 2162.74 2070.06 41.15 o 7 1 2 1750.63 1672.03 31.14 o 8 1 2 280.14 293.17 9.24 o 9 1 2 169.23 175.57 6.74 o 10 1 2 9.08 1.32 5.91 o -10 2 2 160.72 153.05 6.60 o -9 2 2 647.00 682.20 20.16 o -8 2 2 97.31 95.01 4.93 o -7 2 2 37.73 43.51 3.82 o -6 2 2 119.47 124.83 3.89 o -5 2 2 11318.76 10924.25 70.69 o -4 2 2 1313.52 1471.85 21.27 o -3 2 2 2094.71 2241.97 22.94 o -2 2 2 12125.92 13101.72 59.91 o -1 2 2 2554.58 2806.42 19.25 o 0 2 2 12520.76 13284.73 53.17 o 1 2 2 2335.05 2625.15 18.77 o 2 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