#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/52/2205206.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_2205206_Fobs loop_ _publ_author_name 'Wu, Hong-Fei' 'Wang, Hong-Xing' _publ_section_title ; trans-4-(Ferrocenylideneamino)-1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H)-one ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m580 _journal_page_last m581 _journal_volume 61 _journal_year 2005 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 101.090 _cell_angle_gamma 90.000 _cell_length_a 7.4750 _cell_length_b 17.4260 _cell_length_c 14.4430 _exptl_crystal_F_000 832.00 _reflns_d_resolution_high 0.8332 _[local]_cod_data_source_file br6181Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' C:\XSCANS\Y1808 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 181.02 _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+1/2' '-x, -y, -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 2 0 0 346.85 305.18 10.46 o 4 0 0 2419.88 2319.52 36.51 o 6 0 0 2945.96 2991.12 54.81 o 8 0 0 24.01 28.25 17.77 o 1 1 0 12744.54 11554.28 44.56 o 2 1 0 14.24 13.25 6.49 o 3 1 0 48.06 56.64 8.65 o 4 1 0 1619.89 1552.28 30.56 o 5 1 0 8.02 14.48 11.61 o 6 1 0 96.02 86.30 17.96 o 7 1 0 198.01 203.29 23.32 o 8 1 0 145.18 150.47 24.54 o 0 2 0 3791.67 3762.96 20.55 o 1 2 0 773.73 783.10 12.92 o 2 2 0 384.55 418.61 13.28 o 3 2 0 301.99 248.67 13.13 o 4 2 0 497.92 434.62 18.87 o 5 2 0 212.98 226.36 18.81 o 6 2 0 443.32 445.66 24.70 o 7 2 0 0.55 3.99 17.29 o 8 2 0 148.83 136.32 23.97 o 1 3 0 3524.99 3688.37 28.94 o 2 3 0 1369.41 1372.67 22.34 o 3 3 0 8.59 18.56 8.69 o 4 3 0 373.40 347.69 18.73 o 5 3 0 1718.37 1765.81 39.78 o 6 3 0 27.27 38.59 16.64 o 7 3 0 835.00 896.08 38.36 o 8 3 0 28.23 20.30 20.30 o 0 4 0 332.50 335.70 10.41 o 1 4 0 976.09 963.46 16.93 o 2 4 0 924.53 939.65 19.73 o 3 4 0 6838.51 6856.92 60.51 o 4 4 0 418.58 403.34 20.14 o 5 4 0 23.82 19.88 13.82 o 6 4 0 16.07 3.76 15.93 o 7 4 0 167.12 179.91 25.86 o 8 4 0 0.75 -3.34 20.68 o 1 5 0 4710.98 4710.75 38.76 o 2 5 0 549.25 578.13 16.77 o 3 5 0 28.50 25.38 10.01 o 4 5 0 88.11 73.14 14.24 o 5 5 0 879.49 891.32 32.35 o 6 5 0 9.22 13.91 16.03 o 7 5 0 612.08 593.65 37.21 o 8 5 0 49.83 42.07 23.69 o 0 6 0 2828.74 2788.31 30.63 o 1 6 0 1871.59 1956.49 27.63 o 2 6 0 33.99 24.11 8.18 o 3 6 0 3780.64 3776.93 48.27 o 4 6 0 872.44 784.34 27.41 o 5 6 0 397.96 385.90 23.33 o 6 6 0 1.18 1.55 16.35 o 7 6 0 506.15 503.21 34.71 o 8 6 0 65.65 40.05 23.97 o 1 7 0 84.56 116.45 10.44 o 2 7 0 215.69 146.97 12.42 o 3 7 0 615.87 641.30 22.98 o 4 7 0 3301.42 3430.01 54.49 o 5 7 0 269.70 267.61 22.95 o 6 7 0 0.19 6.02 18.56 o 7 7 0 1381.24 1436.65 50.78 o 8 7 0 162.71 188.32 27.83 o 0 8 0 8686.71 8962.40 64.71 o 1 8 0 364.88 323.23 15.43 o 2 8 0 18.25 38.35 10.67 o 3 8 0 16.82 18.38 10.39 o 4 8 0 235.03 242.87 18.95 o 5 8 0 30.69 33.46 16.40 o 6 8 0 3592.57 3669.57 73.19 o 7 8 0 3.58 21.95 21.48 o 8 8 0 3.43 12.22 22.37 o 1 9 0 1218.17 1302.32 27.93 o 2 9 0 2560.00 2447.71 40.10 o 3 9 0 137.98 130.32 15.51 o 4 9 0 1218.47 1223.57 35.30 o 5 9 0 2.17 -0.14 16.12 o 6 9 0 491.03 476.03 33.40 o 7 9 0 0.58 -7.43 19.88 o 0 10 0 6546.20 6324.42 61.98 o 1 10 0 385.32 382.46 19.05 o 2 10 0 1527.49 1609.45 34.45 o 3 10 0 35.70 17.77 13.25 o 4 10 0 446.77 417.36 25.07 o 5 10 0 21.17 33.60 17.62 o 6 10 0 129.87 170.45 24.35 o 7 10 0 78.59 82.91 23.13 o 1 11 0 706.09 732.48 25.28 o 2 11 0 343.24 293.08 19.71 o 3 11 0 91.44 78.64 16.73 o 4 11 0 404.03 389.69 25.31 o 5 11 0 1040.47 1067.64 39.84 o 6 11 0 40.15 21.29 22.98 o 7 11 0 0.59 -11.47 21.57 o 0 12 0 1116.39 1109.26 31.48 o 1 12 0 766.85 734.84 27.50 o 2 12 0 10.00 6.58 13.11 o 3 12 0 627.58 578.41 28.19 o 4 12 0 205.02 207.15 22.00 o 5 12 0 272.54 280.75 28.31 o 6 12 0 64.45 90.05 22.89 o 7 12 0 297.64 253.90 30.00 o 1 13 0 250.93 240.34 20.03 o 2 13 0 948.52 947.42 32.78 o 3 13 0 65.72 54.85 18.52 o 4 13 0 195.82 225.38 22.90 o 5 13 0 684.09 754.92 36.89 o 6 13 0 50.80 18.38 21.76 o 0 14 0 1439.07 1529.47 40.78 o 1 14 0 1072.62 1100.62 35.70 o 2 14 0 140.85 175.53 19.79 o 3 14 0 1280.50 1371.18 41.79 o 4 14 0 0.62 2.07 18.09 o 5 14 0 312.08 264.54 29.34 o 6 14 0 3.32 -1.79 19.03 o 1 15 0 1982.27 1979.73 49.68 o 2 15 0 570.41 531.69 29.78 o 3 15 0 13.06 5.73 17.62 o 4 15 0 112.18 130.58 21.86 o 5 15 0 205.80 202.72 27.41 o 6 15 0 1.09 -0.61 20.26 o 0 16 0 737.84 677.98 31.39 o 1 16 0 98.95 98.15 19.88 o 2 16 0 57.35 54.80 21.10 o 3 16 0 28.21 35.20 18.99 o 4 16 0 64.43 51.51 22.65 o 5 16 0 270.78 285.34 30.47 o 1 17 0 200.21 176.16 22.66 o 2 17 0 603.25 650.69 34.63 o 3 17 0 2.64 11.23 18.38 o 4 17 0 552.04 590.52 38.48 o 5 17 0 141.63 92.84 27.12 o 0 18 0 274.48 240.22 25.77 o 1 18 0 230.72 205.60 26.42 o 2 18 0 227.04 196.80 25.72 o 3 18 0 32.55 23.64 20.73 o 4 18 0 176.25 190.58 26.89 o 1 19 0 0.76 -0.42 19.17 o 2 19 0 78.15 92.08 23.03 o 3 19 0 1.42 10.20 18.94 o 0 20 0 780.45 688.55 43.48 o 1 20 0 342.62 270.00 31.65 o 2 20 0 156.77 139.71 26.14 o -7 0 1 8.57 4.42 17.44 o -5 0 1 174.40 110.63 16.27 o -3 0 1 728.38 685.17 17.63 o -1 0 1 1696.03 1683.90 16.01 o 1 0 1 3053.75 3079.86 22.22 o 3 0 1 1049.50 1073.32 22.04 o 5 0 1 396.03 405.92 20.28 o 7 0 1 376.99 353.23 28.17 o -8 1 1 47.53 70.78 20.30 o -7 1 1 177.95 172.53 22.00 o -6 1 1 140.86 118.51 16.92 o -5 1 1 2545.77 2577.35 44.65 o -4 1 1 1620.84 1763.07 32.21 o -3 1 1 4224.08 4218.05 41.45 o -2 1 1 7346.15 7166.08 45.76 o -1 1 1 278.48 300.65 7.54 o 0 1 1 486.54 504.03 5.08 o 1 1 1 21452.03 18499.16 236.13 o 2 1 1 732.83 702.43 15.67 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19.87 o 4 3 1 3003.38 2913.38 45.03 o 5 3 1 6.83 12.64 12.08 o 6 3 1 100.62 131.52 19.88 o 7 3 1 122.19 84.89 23.83 o 8 3 1 29.74 35.39 21.43 o -8 4 1 84.25 104.11 25.43 o -7 4 1 20.87 18.47 18.66 o -6 4 1 62.12 37.13 17.20 o -5 4 1 161.88 165.73 17.87 o -4 4 1 6470.47 6141.30 65.82 o -3 4 1 477.84 516.02 17.56 o -2 4 1 551.86 556.29 15.17 o -1 4 1 2635.31 2708.28 26.98 o 0 4 1 37.51 37.57 4.95 o 1 4 1 3122.60 3118.98 30.72 o 2 4 1 1473.92 1345.80 24.17 o 3 4 1 777.51 825.36 23.09 o 4 4 1 2092.68 2034.61 39.90 o 5 4 1 491.57 508.57 24.98 o 6 4 1 1.67 -3.34 15.74 o 7 4 1 907.40 926.90 40.43 o 8 4 1 781.77 731.76 41.08 o -8 5 1 791.68 894.64 43.67 o -7 5 1 5.45 -6.44 20.21 o -6 5 1 760.53 845.26 35.63 o -5 5 1 1287.18 1327.23 37.24 o -4 5 1 242.78 231.85 17.45 o -3 5 1 21.78 13.07 9.16 o -2 5 1 1930.45 1894.04 27.72 o -1 5 1 427.63 440.91 12.95 o 0 5 1 8641.29 8543.13 162.63 o 1 5 1 76.50 76.68 8.56 o 2 5 1 1294.48 1252.62 24.14 o 3 5 1 360.45 445.77 18.54 o 4 5 1 6156.86 6261.76 69.65 o 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1.27 18.42 o 7 7 1 455.94 436.04 35.89 o 8 7 1 7.90 14.85 23.50 o -8 8 1 30.53 33.84 21.71 o -7 8 1 161.12 182.91 25.06 o -6 8 1 49.71 30.93 19.22 o -5 8 1 1652.53 1669.61 43.86 o -4 8 1 762.51 871.37 28.67 o -3 8 1 866.14 882.46 26.33 o -2 8 1 9.10 14.80 9.35 o -1 8 1 2979.79 2892.96 38.08 o 0 8 1 1064.28 1093.72 16.69 o 1 8 1 1918.19 1845.57 31.79 o 2 8 1 23.08 10.67 9.78 o 3 8 1 1387.35 1509.62 34.39 o 4 8 1 7.06 5.78 13.68 o 5 8 1 375.95 441.83 27.47 o 6 8 1 69.15 59.22 21.01 o 7 8 1 374.29 394.55 32.68 o 8 8 1 132.84 176.13 31.12 o -8 9 1 0.66 -0.80 21.90 o -7 9 1 0.77 10.81 19.46 o -6 9 1 231.65 224.97 25.15 o -5 9 1 218.76 254.65 23.18 o -4 9 1 10.31 18.89 13.21 o -3 9 1 1493.09 1490.62 34.58 o -2 9 1 124.88 144.43 13.59 o -1 9 1 137.55 151.49 13.63 o 0 9 1 1154.01 1223.72 19.01 o 1 9 1 2699.40 2796.07 40.71 o 2 9 1 701.50 768.61 24.63 o 3 9 1 2065.39 1943.05 40.35 o 4 9 1 104.45 111.83 16.55 o 5 9 1 52.18 64.39 18.94 o 6 9 1 1036.96 1091.88 42.42 o 7 9 1 484.34 440.56 36.36 o 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