#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2201575.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_2201575_Fobs loop_ _publ_author_name 'Huang, Guo-Sheng' 'Li, Yi-Zhi' 'Ma, Yong-Xiang' 'Song, Qing-Bao' 'Liang, Yong-Min' _publ_section_title ; Bis[1-(2,4-dichlorobenzoylhydrazonomethyl)ferrocene(1--)]nickel(II) ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m574 _journal_page_last m576 _journal_volume 58 _journal_year 2002 _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 91.360 _cell_angle_gamma 90.000 _cell_length_a 7.0320 _cell_length_b 22.4550 _cell_length_c 11.0750 _exptl_crystal_F_000 868.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file ob6170Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ZGM3 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 199.19 _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+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 1 0 0 1285.48 1328.37 87.78 o 2 0 0 23764.58 23126.48 379.39 o 3 0 0 107.96 114.51 16.51 o 4 0 0 643.90 643.33 64.37 o 5 0 0 4440.60 4103.76 266.26 o 6 0 0 369.11 393.30 81.44 o 7 0 0 386.15 378.24 41.33 o 8 0 0 170.45 154.10 28.28 o 1 1 0 3060.51 3100.46 623.68 o 2 1 0 6225.69 6121.97 133.20 o 3 1 0 811.34 851.97 65.18 o 4 1 0 7398.59 7024.77 897.09 o 5 1 0 736.44 719.31 151.14 o 6 1 0 217.47 217.92 19.58 o 7 1 0 19.75 25.52 5.72 o 8 1 0 17.72 19.51 6.83 o 0 2 0 12390.06 12351.29 274.06 o 1 2 0 3171.42 3220.12 135.02 o 2 2 0 20.85 25.56 2.78 o 3 2 0 546.06 537.62 27.13 o 4 2 0 1208.24 1202.15 228.22 o 5 2 0 574.73 629.33 68.45 o 6 2 0 60.37 72.99 10.73 o 7 2 0 3.28 7.02 3.25 o 8 2 0 54.00 46.59 13.17 o 1 3 0 3798.77 3846.67 472.16 o 2 3 0 299.17 313.28 21.93 o 3 3 0 4557.80 4475.95 244.80 o 4 3 0 2543.36 2424.66 80.97 o 5 3 0 1932.36 1820.92 320.91 o 6 3 0 266.92 276.12 34.28 o 7 3 0 46.88 47.60 7.67 o 8 3 0 62.34 63.42 11.19 o 0 4 0 1208.82 1217.35 73.98 o 1 4 0 21594.32 21133.92 256.51 o 2 4 0 567.97 564.74 34.29 o 3 4 0 2137.56 2078.70 121.76 o 4 4 0 2646.26 2476.13 120.27 o 5 4 0 1053.35 970.68 55.80 o 6 4 0 1034.48 937.87 72.50 o 7 4 0 11.29 19.60 6.01 o 8 4 0 385.67 314.05 31.21 o 1 5 0 1132.86 1152.88 94.01 o 2 5 0 1643.54 1650.24 63.40 o 3 5 0 1157.53 1187.90 144.83 o 4 5 0 363.32 398.05 21.69 o 5 5 0 13.49 19.22 4.15 o 6 5 0 133.14 138.57 15.96 o 7 5 0 13.20 16.64 3.79 o 8 5 0 22.30 24.70 6.31 o 0 6 0 18.66 16.95 6.83 o 1 6 0 2516.57 2512.24 81.59 o 2 6 0 0.11 8.08 2.78 o 3 6 0 455.93 442.34 28.10 o 4 6 0 252.08 265.08 20.17 o 5 6 0 641.43 622.78 80.79 o 6 6 0 24.65 36.67 7.42 o 7 6 0 7.46 12.36 3.16 o 8 6 0 137.50 122.70 15.79 o 1 7 0 72.20 80.38 20.59 o 2 7 0 16.54 25.86 4.23 o 3 7 0 3043.41 2915.09 260.48 o 4 7 0 110.39 144.01 12.03 o 5 7 0 47.40 47.01 5.31 o 6 7 0 15.17 26.54 5.43 o 7 7 0 58.02 58.31 8.85 o 8 7 0 4.21 7.61 3.25 o 0 8 0 3512.22 3484.93 227.73 o 1 8 0 3707.85 3767.75 371.69 o 2 8 0 158.39 138.53 15.16 o 3 8 0 1387.96 1406.66 142.69 o 4 8 0 589.26 638.15 27.75 o 5 8 0 58.32 64.99 6.43 o 6 8 0 525.83 480.31 65.41 o 7 8 0 5.47 11.46 3.19 o 1 9 0 207.78 202.50 17.56 o 2 9 0 4730.02 4592.48 572.00 o 3 9 0 935.01 927.32 47.06 o 4 9 0 2606.26 2436.60 242.69 o 5 9 0 30.25 49.52 7.31 o 6 9 0 468.56 445.51 86.71 o 7 9 0 3.75 8.19 2.78 o 0 10 0 13548.55 13024.71 390.12 o 1 10 0 426.72 422.43 25.78 o 2 10 0 3082.15 2996.94 128.32 o 3 10 0 428.86 431.12 26.03 o 4 10 0 295.05 306.50 34.19 o 5 10 0 884.15 821.57 108.65 o 6 10 0 15.74 17.37 4.04 o 7 10 0 213.50 193.31 23.72 o 1 11 0 434.60 458.93 27.04 o 2 11 0 62.22 81.79 10.35 o 3 11 0 181.39 193.79 11.70 o 4 11 0 42.75 54.08 6.71 o 5 11 0 95.13 113.39 14.46 o 6 11 0 89.66 101.44 12.04 o 7 11 0 20.52 23.31 5.52 o 0 12 0 12721.31 12044.09 290.15 o 1 12 0 2745.52 2599.90 137.30 o 2 12 0 4799.88 4441.08 232.76 o 3 12 0 6.25 9.80 3.35 o 4 12 0 50.58 65.31 14.14 o 5 12 0 1759.24 1574.72 307.45 o 6 12 0 73.64 80.82 10.83 o 7 12 0 561.80 493.71 42.02 o 1 13 0 2350.52 2276.69 194.63 o 2 13 0 1212.77 1201.47 92.90 o 3 13 0 3560.01 3272.50 332.72 o 4 13 0 1025.96 977.62 79.39 o 5 13 0 605.64 622.53 63.38 o 6 13 0 46.22 56.24 8.36 o 7 13 0 49.15 50.33 8.85 o 0 14 0 742.78 720.54 53.90 o 1 14 0 7336.73 6902.02 685.10 o 2 14 0 1570.41 1507.90 173.77 o 3 14 0 1140.47 1087.98 119.88 o 4 14 0 107.09 119.67 13.18 o 5 14 0 76.21 74.26 10.88 o 6 14 0 72.06 79.78 13.15 o 7 14 0 1.24 7.11 3.90 o 1 15 0 105.63 101.48 10.97 o 2 15 0 267.45 281.14 24.32 o 3 15 0 402.40 436.39 27.95 o 4 15 0 78.22 78.36 9.73 o 5 15 0 1.83 6.96 3.90 o 6 15 0 73.69 71.28 9.67 o 0 16 0 5.73 12.35 3.90 o 1 16 0 5048.57 4558.23 285.60 o 2 16 0 8.62 17.26 4.76 o 3 16 0 1109.45 1024.40 150.73 o 4 16 0 242.70 253.25 24.71 o 5 16 0 116.02 126.26 19.90 o 6 16 0 128.05 119.49 15.97 o 1 17 0 184.26 187.82 16.33 o 2 17 0 21.33 30.39 5.58 o 3 17 0 46.06 48.75 7.18 o 4 17 0 121.11 122.69 15.70 o 5 17 0 180.00 184.63 17.24 o 6 17 0 8.95 9.33 2.78 o 0 18 0 13.50 20.63 6.01 o 1 18 0 12.64 21.14 5.07 o 2 18 0 5.48 13.15 5.64 o 3 18 0 272.03 273.12 25.05 o 4 18 0 434.67 417.33 51.75 o 5 18 0 259.67 255.02 24.28 o 6 18 0 149.68 140.00 18.75 o 1 19 0 4.54 13.37 6.73 o 2 19 0 258.44 259.77 24.28 o 3 19 0 1.87 10.78 5.28 o 4 19 0 77.39 87.39 11.08 o 5 19 0 175.17 162.01 18.75 o 0 20 0 796.12 745.25 58.93 o 1 20 0 431.10 416.99 46.08 o 2 20 0 212.19 205.43 21.66 o 3 20 0 259.58 256.78 28.44 o 4 20 0 215.54 210.22 19.18 o 5 20 0 8.86 12.71 3.52 o 1 21 0 734.09 685.19 92.06 o 2 21 0 60.05 69.04 10.73 o 3 21 0 376.18 336.26 30.86 o 4 21 0 151.36 149.23 20.06 o 5 21 0 238.17 214.81 39.71 o 0 22 0 2358.79 2161.14 171.65 o 1 22 0 155.36 160.49 17.99 o 2 22 0 146.22 152.54 26.11 o 3 22 0 14.55 18.27 4.55 o 4 22 0 71.91 85.58 14.08 o 1 23 0 82.08 100.13 12.46 o 2 23 0 42.41 45.85 7.90 o 3 23 0 70.21 68.08 10.07 o 4 23 0 0.70 3.90 3.90 o 0 24 0 1602.17 1378.77 119.96 o 1 24 0 41.11 51.70 11.03 o 2 24 0 435.38 395.02 35.63 o 3 24 0 54.26 63.50 9.45 o 1 25 0 151.20 137.35 17.21 o 2 25 0 92.49 98.37 14.88 o 0 26 0 208.23 187.44 26.77 o 1 26 0 450.68 376.75 38.32 o -8 1 1 73.69 81.93 21.46 o -7 1 1 26.47 38.04 13.65 o -6 1 1 90.21 102.41 21.46 o -5 1 1 1055.46 661.05 365.79 o -4 1 1 2.47 6.72 3.05 o -3 1 1 11600.65 11194.57 263.33 o -2 1 1 30.31 33.87 6.83 o -1 1 1 23204.39 22746.11 375.49 o 0 1 1 7154.12 7218.83 653.46 o 1 1 1 14126.53 14017.11 291.62 o 2 1 1 4209.71 4208.92 178.05 o 3 1 1 19.46 25.66 5.80 o 4 1 1 6614.68 6301.81 810.02 o 5 1 1 32.47 38.59 7.18 o 6 1 1 843.70 806.49 137.95 o 7 1 1 168.90 175.39 26.25 o 8 1 1 73.01 68.55 12.74 o -8 2 1 16.52 19.51 6.83 o -7 2 1 179.23 177.51 28.28 o -6 2 1 87.65 82.92 13.12 o -5 2 1 892.86 889.95 132.64 o -4 2 1 19.44 18.32 7.64 o -3 2 1 942.95 947.75 59.75 o -2 2 1 419.54 407.63 29.99 o -1 2 1 24309.06 24037.41 386.22 o 0 2 1 1248.95 1348.55 74.40 o 1 2 1 11487.45 11436.97 372.07 o 2 2 1 57.38 56.37 10.85 o 3 2 1 672.05 684.95 48.85 o 4 2 1 22.83 42.63 19.47 o 5 2 1 133.17 157.29 19.75 o 6 2 1 9.75 21.85 8.18 o 7 2 1 2.98 8.14 2.84 o 8 2 1 31.85 39.17 11.52 o -8 3 1 155.73 148.25 28.28 o -7 3 1 105.05 105.33 21.46 o -6 3 1 582.29 567.61 119.48 o -5 3 1 1726.85 1631.50 160.93 o -4 3 1 53.08 63.39 17.56 o -3 3 1 3402.94 3488.06 219.22 o -2 3 1 1410.56 1437.34 76.62 o -1 3 1 1624.51 1735.19 84.37 o 0 3 1 10387.54 10478.61 509.90 o 1 3 1 991.98 995.51 54.23 o 2 3 1 1967.82 1931.66 85.09 o 3 3 1 693.87 705.10 37.70 o 4 3 1 2689.08 2644.65 290.20 o 5 3 1 1.87 6.45 2.93 o 6 3 1 245.82 255.51 42.76 o 7 3 1 14.12 19.59 3.72 o 8 3 1 34.49 38.57 9.38 o -8 4 1 109.98 105.33 21.46 o -7 4 1 284.18 268.49 31.55 o -6 4 1 237.56 245.11 20.56 o -5 4 1 919.43 916.28 82.41 o -4 4 1 1425.53 1419.70 77.17 o -3 4 1 1202.97 1244.69 68.69 o -2 4 1 183.42 179.34 12.67 o -1 4 1 11285.17 11231.62 247.24 o 0 4 1 29585.78 29028.06 425.23 o 1 4 1 10011.53 10000.40 231.50 o 2 4 1 3580.92 3704.03 193.98 o 3 4 1 4961.12 4922.65 147.89 o 4 4 1 407.93 407.79 34.76 o 5 4 1 363.46 374.33 36.14 o 6 4 1 1.18 7.45 3.11 o 7 4 1 135.11 133.99 17.72 o 8 4 1 236.15 207.53 25.46 o -8 5 1 3.49 5.85 3.90 o -7 5 1 6.32 9.84 3.39 o -6 5 1 33.88 48.79 7.94 o -5 5 1 23.24 26.20 6.47 o -4 5 1 9736.10 9101.67 834.45 o -3 5 1 284.91 273.67 22.99 o -2 5 1 16484.15 16083.54 300.51 o -1 5 1 2546.19 2745.62 163.42 o 0 5 1 19832.90 19620.35 340.83 o 1 5 1 3748.41 3787.01 129.91 o 2 5 1 1046.64 1053.23 58.96 o 3 5 1 6438.98 6244.81 178.40 o 4 5 1 531.69 579.19 36.29 o 5 5 1 4262.12 4031.55 558.47 o 6 5 1 85.07 78.92 8.94 o 7 5 1 735.89 671.83 92.68 o 8 5 1 5.19 6.83 2.65 o -8 6 1 3.82 8.25 3.39 o -7 6 1 35.99 38.93 8.44 o -6 6 1 166.90 179.36 21.52 o -5 6 1 193.43 219.08 17.44 o -4 6 1 1238.13 1239.07 94.15 o -3 6 1 242.05 263.33 39.01 o -2 6 1 2223.51 2308.36 130.85 o -1 6 1 1530.75 1582.67 80.12 o 0 6 1 662.52 721.15 35.23 o 1 6 1 0.58 5.74 3.05 o 2 6 1 65.98 59.62 7.62 o 3 6 1 6.24 15.48 8.54 o 4 6 1 1932.25 1873.66 78.54 o 5 6 1 102.54 100.25 9.96 o 6 6 1 150.82 157.32 21.31 o 7 6 1 210.16 200.12 25.92 o 8 6 1 5.42 8.98 3.11 o -8 7 1 28.62 36.09 9.66 o -7 7 1 2.54 7.63 3.39 o -6 7 1 370.19 387.51 23.92 o -5 7 1 12.32 13.90 2.56 o -4 7 1 2819.84 2655.32 323.78 o -3 7 1 750.27 740.59 48.15 o -2 7 1 1588.78 1639.80 70.65 o -1 7 1 1150.43 1172.65 66.55 o 0 7 1 219.57 177.93 34.61 o 1 7 1 26.58 44.24 7.07 o 2 7 1 650.36 697.97 51.87 o 3 7 1 617.77 637.04 47.59 o 4 7 1 95.16 90.67 11.44 o 5 7 1 3230.45 2947.67 298.09 o 6 7 1 3.61 6.92 3.39 o 7 7 1 879.06 754.32 111.86 o 8 7 1 20.72 22.52 4.81 o -7 8 1 372.92 357.36 40.96 o -6 8 1 638.02 620.84 47.57 o -5 8 1 1334.06 1315.38 170.19 o -4 8 1 264.61 282.63 26.47 o -3 8 1 291.54 316.35 22.94 o -2 8 1 1297.57 1355.28 65.11 o -1 8 1 3822.43 3803.80 138.34 o 0 8 1 6685.00 6594.74 362.59 o 1 8 1 5146.36 5132.98 315.18 o 2 8 1 1243.86 1213.18 74.79 o 3 8 1 3139.36 3057.16 137.80 o 4 8 1 304.53 348.04 33.58 o 5 8 1 497.11 513.95 45.98 o 6 8 1 166.93 182.93 23.96 o 7 8 1 67.09 77.77 12.42 o -7 9 1 1.94 5.94 3.39 o -6 9 1 83.14 89.13 10.89 o -5 9 1 1167.80 1130.40 124.82 o -4 9 1 134.66 165.44 16.90 o -3 9 1 4005.14 3908.86 151.17 o -2 9 1 1273.74 1372.31 67.57 o -1 9 1 7904.30 7853.76 347.44 o 0 9 1 127.72 144.35 11.47 o 1 9 1 842.66 848.51 56.44 o 2 9 1 5746.03 5607.77 367.41 o 3 9 1 3.33 7.60 3.11 o 4 9 1 2287.46 2258.97 329.61 o 5 9 1 17.26 23.26 3.54 o 6 9 1 227.50 223.94 21.87 o 7 9 1 18.06 26.99 6.38 o -7 10 1 61.83 55.74 17.67 o -6 10 1 4.72 8.78 3.19 o -5 10 1 86.78 99.72 12.09 o -4 10 1 95.41 97.50 9.63 o -3 10 1 94.02 117.95 19.02 o -2 10 1 430.23 466.30 33.74 o -1 10 1 404.87 434.97 29.57 o 0 10 1 26.16 28.43 4.43 o 1 10 1 12.65 39.65 7.67 o 2 10 1 192.24 226.01 19.13 o 3 10 1 13.14 15.11 3.28 o 4 10 1 117.40 125.42 14.72 o 5 10 1 65.38 99.80 14.49 o 6 10 1 26.15 25.66 4.43 o 7 10 1 1.30 6.05 3.25 o -7 11 1 125.98 117.09 17.69 o -6 11 1 63.36 65.61 8.87 o -5 11 1 617.34 619.43 46.63 o -4 11 1 41.72 54.77 9.18 o -3 11 1 2976.44 2936.53 190.14 o -2 11 1 42.69 53.78 7.16 o -1 11 1 10443.55 10005.08 1183.34 o 0 11 1 913.26 869.93 71.27 o 1 11 1 3119.30 2990.43 185.48 o 2 11 1 2189.85 2118.70 125.82 o 3 11 1 177.28 211.52 25.89 o 4 11 1 1184.03 1196.19 87.70 o 5 11 1 237.25 228.86 23.77 o 6 11 1 242.73 231.88 29.14 o 7 11 1 7.21 10.05 3.00 o -7 12 1 8.38 14.92 4.43 o -6 12 1 18.78 30.69 6.90 o -5 12 1 21.30 26.46 4.70 o -4 12 1 2.41 6.83 3.49 o -3 12 1 76.36 82.70 6.24 o -2 12 1 241.86 258.87 20.80 o -1 12 1 198.27 252.89 24.46 o 0 12 1 3023.38 2919.35 91.18 o 1 12 1 407.44 475.33 67.27 o 2 12 1 182.45 169.17 14.28 o 3 12 1 7.44 15.96 5.90 o 4 12 1 53.30 57.56 10.09 o 5 12 1 127.87 145.88 21.94 o 6 12 1 0.19 1.25 8.78 o 7 12 1 0.85 6.50 3.49 o -7 13 1 22.32 28.33 5.65 o -6 13 1 166.32 154.11 18.16 o -5 13 1 334.86 402.22 46.80 o -4 13 1 386.02 395.53 31.65 o -3 13 1 1269.22 1285.09 112.27 o -2 13 1 603.26 621.07 48.55 o -1 13 1 3826.54 3753.89 425.07 o 0 13 1 29.08 43.08 6.63 o 1 13 1 1040.08 1093.96 134.56 o 2 13 1 788.70 871.04 81.13 o 3 13 1 20.10 27.85 6.72 o 4 13 1 635.91 674.28 68.42 o 5 13 1 7.90 16.95 4.63 o 6 13 1 145.49 164.44 27.22 o 7 13 1 22.22 27.47 5.31 o -7 14 1 19.38 27.13 7.21 o -6 14 1 376.27 344.15 37.21 o -5 14 1 233.26 253.88 26.45 o -4 14 1 620.56 638.44 37.19 o -3 14 1 405.18 417.48 26.86 o -2 14 1 63.11 69.65 10.01 o -1 14 1 1338.37 1345.88 121.16 o 0 14 1 1847.54 1823.10 86.65 o 1 14 1 1844.82 1881.60 217.87 o 2 14 1 200.50 202.82 16.68 o 3 14 1 34.14 37.03 6.08 o 4 14 1 483.56 491.45 74.05 o 5 14 1 77.71 89.21 12.25 o 6 14 1 1.70 5.85 3.90 o 7 14 1 8.49 16.05 5.39 o -6 15 1 34.80 37.50 7.94 o -5 15 1 67.41 89.04 15.34 o -4 15 1 715.41 675.95 56.54 o -3 15 1 696.81 625.67 58.50 o -2 15 1 2197.78 2082.39 232.61 o -1 15 1 3205.05 3031.96 162.13 o 0 15 1 4818.43 4563.32 361.18 o 1 15 1 2579.19 2461.58 202.09 o 2 15 1 2327.80 2217.35 267.47 o 3 15 1 637.98 662.54 45.24 o 4 15 1 1088.58 993.59 159.14 o 5 15 1 660.22 583.00 61.78 o 6 15 1 38.29 36.33 8.22 o -6 16 1 29.24 43.72 9.37 o -5 16 1 1753.12 1537.75 237.77 o -4 16 1 55.61 60.64 9.61 o -3 16 1 7.67 8.91 2.70 o -2 16 1 8.69 14.02 3.82 o -1 16 1 331.27 334.75 26.33 o 0 16 1 876.48 925.72 56.97 o 1 16 1 1263.61 1241.59 89.19 o 2 16 1 3.81 6.83 3.90 o 3 16 1 426.37 446.09 41.85 o 4 16 1 25.52 41.47 8.46 o 5 16 1 19.47 26.73 6.63 o 6 16 1 61.27 73.68 11.29 o -6 17 1 77.15 90.55 16.76 o -5 17 1 3.40 8.61 5.85 o -4 17 1 2622.88 2390.82 253.48 o -3 17 1 257.12 293.57 28.42 o -2 17 1 1464.69 1360.63 92.86 o -1 17 1 2228.06 2138.92 261.36 o 0 17 1 816.93 812.79 46.42 o 1 17 1 662.81 668.08 48.56 o 2 17 1 13.47 21.42 4.82 o 3 17 1 322.01 391.79 38.32 o 4 17 1 664.25 653.66 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