#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2210724.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_2210724_Fobs loop_ _publ_author_name 'Shi, Yao-Cheng' 'Zhu, Bei-Bei' 'Sui, Chun-Xia' _publ_section_title ; 1,1'-[1,1'-(Pentane-1,5-diyldicarbonyl)bis(5-methyl-1H-pyrazol-3-yl)]ferrocene ; _journal_coeditor_code NG2090 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2461 _journal_page_last m2463 _journal_volume 62 _journal_year 2006 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 112.310 _cell_angle_beta 94.390 _cell_angle_gamma 108.060 _cell_length_a 7.3830 _cell_length_b 11.4020 _cell_length_c 13.3750 _exptl_crystal_F_000 460.00 _reflns_d_resolution_high 0.8116 _[local]_cod_data_source_file ng2090Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' S in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 143.13 _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 0 651.96 669.62 13.55 o 2 0 0 1295.08 1245.38 25.71 o 3 0 0 606.51 660.25 23.91 o 4 0 0 1342.87 1398.21 39.21 o 5 0 0 216.10 238.90 20.17 o 6 0 0 83.93 51.74 19.35 o 7 0 0 171.65 135.37 24.09 o 8 0 0 172.93 145.35 27.60 o -8 1 0 1.35 22.04 12.74 o -7 1 0 70.47 74.92 18.67 o -6 1 0 79.96 67.44 14.44 o -5 1 0 728.63 681.07 31.94 o -4 1 0 612.41 627.21 26.55 o -3 1 0 218.39 167.06 13.23 o -2 1 0 4174.92 4445.83 45.73 o -1 1 0 2155.35 2177.52 23.46 o 0 1 0 801.15 860.80 14.50 o 1 1 0 1397.97 1477.77 23.37 o 2 1 0 116.73 136.59 10.33 o 3 1 0 2217.29 2130.32 43.54 o 4 1 0 225.64 234.36 18.25 o 5 1 0 178.47 186.88 18.44 o 6 1 0 19.17 12.83 12.83 o 7 1 0 299.50 281.26 29.44 o 8 1 0 10.04 -5.23 17.78 o -8 2 0 8.60 0.00 15.00 o -7 2 0 155.77 158.93 21.24 o -6 2 0 1.49 1.61 9.72 o -5 2 0 1289.26 1328.64 41.95 o -4 2 0 853.13 733.70 28.30 o -3 2 0 835.16 857.74 25.54 o -2 2 0 3481.20 3462.55 41.92 o -1 2 0 5637.22 5735.65 45.03 o 0 2 0 9802.06 9277.48 169.08 o 1 2 0 1999.69 2007.23 32.27 o 2 2 0 1785.32 1778.08 36.55 o 3 2 0 266.33 277.80 18.93 o 4 2 0 616.01 618.56 29.72 o 5 2 0 85.27 67.11 15.14 o 6 2 0 255.16 259.51 26.38 o 7 2 0 5.08 -2.34 16.94 o -8 3 0 65.40 113.97 19.05 o -7 3 0 76.43 57.86 14.93 o -6 3 0 100.15 128.60 16.59 o -5 3 0 255.92 271.42 20.82 o -4 3 0 1908.35 2029.62 45.90 o -3 3 0 2167.85 2315.74 42.53 o -2 3 0 1495.19 1476.35 30.66 o -1 3 0 2.21 5.94 6.29 o 0 3 0 2727.02 2981.37 76.84 o 1 3 0 334.94 318.84 15.54 o 2 3 0 1061.77 1069.67 31.43 o 3 3 0 1376.86 1283.93 39.77 o 4 3 0 198.28 180.05 19.40 o 5 3 0 181.46 133.06 20.87 o 6 3 0 196.19 208.45 24.07 o 7 3 0 208.00 181.08 27.81 o -9 4 0 29.18 13.69 21.03 o -8 4 0 1.28 0.00 13.51 o -7 4 0 238.65 223.52 23.63 o -6 4 0 6.34 18.79 12.74 o -5 4 0 704.06 630.93 31.03 o -4 4 0 46.05 64.17 10.54 o -3 4 0 1373.16 1369.67 36.34 o -2 4 0 180.29 199.73 13.18 o -1 4 0 1007.71 969.88 26.20 o 0 4 0 22.44 18.97 4.53 o 1 4 0 606.09 576.99 23.25 o 2 4 0 22.33 20.96 8.65 o 3 4 0 607.43 682.90 30.59 o 4 4 0 189.59 194.05 20.00 o 5 4 0 2.34 7.71 7.71 o 6 4 0 128.34 132.10 22.36 o -9 5 0 85.49 128.22 22.99 o -8 5 0 279.60 333.05 30.92 o -7 5 0 0.83 -1.89 12.17 o -6 5 0 4.24 4.86 10.87 o -5 5 0 99.61 85.83 13.41 o -4 5 0 3031.62 3044.56 63.33 o -3 5 0 14.55 11.66 9.51 o -2 5 0 989.64 919.43 29.54 o -1 5 0 978.13 1084.83 30.94 o 0 5 0 106.15 160.07 10.50 o 1 5 0 0.35 12.55 6.78 o 2 5 0 2617.80 2705.51 58.80 o 3 5 0 758.63 790.30 35.99 o 4 5 0 123.14 121.59 18.74 o 5 5 0 67.18 44.91 16.99 o 6 5 0 198.61 202.89 28.02 o -9 6 0 0.35 -19.16 19.16 o -8 6 0 32.57 67.42 14.89 o -7 6 0 394.00 413.41 32.16 o -6 6 0 190.53 203.26 22.22 o -5 6 0 338.56 392.22 28.91 o -4 6 0 375.30 362.42 22.97 o -3 6 0 2804.64 2983.01 59.05 o -2 6 0 153.49 135.33 14.58 o -1 6 0 528.70 480.81 23.81 o 0 6 0 465.47 523.66 21.78 o 1 6 0 259.11 235.27 19.70 o 2 6 0 26.88 17.36 12.27 o 3 6 0 323.02 313.58 25.96 o 4 6 0 4.18 2.03 13.20 o 5 6 0 312.10 360.62 32.53 o -8 7 0 33.37 16.78 17.78 o -7 7 0 158.54 156.41 23.49 o -6 7 0 0.86 1.89 14.75 o -5 7 0 203.66 197.84 21.64 o -4 7 0 914.19 964.53 38.70 o -3 7 0 142.75 121.80 16.26 o -2 7 0 130.28 129.58 16.71 o -1 7 0 179.72 189.28 18.46 o 0 7 0 208.21 191.65 17.33 o 1 7 0 18.30 20.61 12.15 o 2 7 0 1.52 -6.64 10.98 o 3 7 0 46.32 36.95 13.60 o 4 7 0 285.99 335.06 32.65 o 5 7 0 3.90 18.41 11.45 o -8 8 0 286.98 243.10 32.93 o -7 8 0 10.62 17.97 12.69 o -6 8 0 609.14 583.93 39.94 o -5 8 0 48.44 49.96 14.51 o -4 8 0 377.86 375.30 27.43 o -3 8 0 6.48 13.27 9.88 o -2 8 0 506.66 533.41 30.36 o -1 8 0 796.75 753.77 34.73 o 0 8 0 348.76 385.01 18.86 o 1 8 0 175.26 205.69 20.14 o 2 8 0 381.66 377.17 30.52 o 3 8 0 271.14 265.16 28.14 o 4 8 0 37.36 25.38 14.82 o -8 9 0 24.32 50.41 18.58 o -7 9 0 153.61 126.59 26.22 o -6 9 0 0.35 -4.07 14.65 o -5 9 0 148.65 138.86 22.43 o -4 9 0 179.79 151.38 21.29 o -3 9 0 20.99 30.43 12.43 o -2 9 0 0.79 0.00 7.99 o -1 9 0 750.99 712.74 36.71 o 0 9 0 127.54 140.36 21.79 o 1 9 0 17.51 35.66 11.87 o 2 9 0 96.39 90.69 20.14 o 3 9 0 26.38 27.48 13.46 o -7 10 0 176.45 150.56 23.81 o -6 10 0 534.37 591.43 39.94 o -5 10 0 96.50 90.18 19.33 o -4 10 0 27.33 45.57 14.42 o -3 10 0 693.33 635.51 36.55 o -2 10 0 355.49 335.34 28.72 o -1 10 0 215.13 227.23 24.28 o 0 10 0 283.35 306.19 19.39 o 1 10 0 44.13 63.61 14.37 o 2 10 0 48.52 47.79 15.31 o -7 11 0 0.55 0.00 15.70 o -6 11 0 0.34 -7.22 17.20 o -5 11 0 239.84 241.19 28.58 o -4 11 0 6.41 -12.60 12.60 o -3 11 0 192.11 163.88 21.08 o -2 11 0 34.23 8.79 16.71 o -1 11 0 525.08 523.29 36.50 o 0 11 0 11.87 38.25 28.64 o 1 11 0 59.62 56.88 16.36 o -6 12 0 28.97 35.24 18.98 o -5 12 0 57.39 61.76 16.69 o -4 12 0 11.20 27.43 14.75 o -3 12 0 60.61 74.03 20.91 o -2 12 0 33.88 12.41 14.68 o -1 12 0 2.59 20.45 13.02 o 0 12 0 69.30 64.30 17.61 o 2 -13 1 67.39 61.62 22.60 o 3 -13 1 52.43 42.34 19.09 o 4 -13 1 36.28 16.08 14.70 o 5 -13 1 6.19 -5.37 17.01 o 0 -12 1 0.17 -6.01 16.70 o 1 -12 1 154.35 194.24 24.93 o 2 -12 1 8.74 21.34 14.79 o 3 -12 1 147.12 190.99 26.78 o 4 -12 1 28.26 62.60 15.98 o 5 -12 1 67.13 74.97 18.37 o 6 -12 1 97.39 82.00 23.51 o -2 -11 1 62.21 87.35 19.30 o -1 -11 1 16.82 4.95 14.04 o 0 -11 1 177.09 172.81 15.34 o 1 -11 1 4.61 -6.38 13.30 o 2 -11 1 313.53 267.34 28.65 o 3 -11 1 2.38 12.55 5.14 o 4 -11 1 506.98 500.72 35.64 o 5 -11 1 4.64 -10.98 17.99 o 6 -11 1 244.80 232.31 26.52 o 7 -11 1 3.00 18.53 14.75 o -3 -10 1 101.84 116.16 22.11 o -2 -10 1 123.77 127.90 19.47 o -1 -10 1 227.54 187.27 27.36 o 0 -10 1 97.38 96.84 12.74 o 1 -10 1 17.34 16.90 12.60 o 2 -10 1 911.05 916.91 44.49 o 3 -10 1 145.47 140.40 22.46 o 4 -10 1 171.59 162.78 22.57 o 5 -10 1 17.22 22.41 13.04 o 6 -10 1 24.54 37.95 17.15 o 7 -10 1 559.80 554.09 39.42 o 8 -10 1 33.33 16.99 19.63 o -4 -9 1 80.84 38.21 19.28 o -3 -9 1 177.46 187.02 24.23 o -2 -9 1 0.56 6.36 9.72 o -1 -9 1 14.30 22.74 13.93 o 0 -9 1 163.59 153.94 13.84 o 1 -9 1 919.10 866.88 39.82 o 2 -9 1 456.76 456.06 29.40 o 3 -9 1 305.09 318.40 25.05 o 4 -9 1 216.33 220.08 24.19 o 5 -9 1 634.13 676.98 36.81 o 6 -9 1 292.00 331.55 27.93 o 7 -9 1 112.42 103.08 22.50 o 8 -9 1 153.38 142.17 24.65 o -4 -8 1 5.16 14.63 13.37 o -3 -8 1 0.15 2.13 9.23 o -2 -8 1 222.47 214.80 21.43 o -1 -8 1 121.44 98.38 17.50 o 0 -8 1 471.59 473.23 19.98 o 1 -8 1 112.77 111.68 16.52 o 2 -8 1 795.46 833.53 35.36 o 3 -8 1 263.07 251.49 21.03 o 4 -8 1 254.31 278.15 24.28 o 5 -8 1 237.27 271.05 24.79 o 6 -8 1 6.59 -16.38 16.38 o 7 -8 1 222.80 211.34 25.52 o 8 -8 1 27.68 -19.49 20.38 o -5 -7 1 302.27 299.07 31.45 o -4 -7 1 23.00 4.35 17.11 o -3 -7 1 189.10 214.59 23.39 o -2 -7 1 261.32 233.22 22.69 o -1 -7 1 616.93 585.47 31.06 o 0 -7 1 37.15 38.49 9.42 o 1 -7 1 1550.66 1530.70 44.07 o 2 -7 1 9.09 10.61 9.79 o 3 -7 1 591.32 590.78 28.39 o 4 -7 1 10.08 17.69 11.12 o 5 -7 1 460.17 462.46 31.38 o 6 -7 1 0.51 -12.17 14.02 o 7 -7 1 48.98 75.97 17.53 o 8 -7 1 32.10 52.49 16.17 o -6 -6 1 90.98 85.97 20.12 o -5 -6 1 46.20 47.98 15.33 o -4 -6 1 149.41 141.36 21.31 o -3 -6 1 421.70 389.69 28.28 o -2 -6 1 303.57 325.62 22.81 o -1 -6 1 272.57 283.53 20.49 o 0 -6 1 488.77 458.47 16.32 o 1 -6 1 12.35 25.52 9.11 o 2 -6 1 348.48 356.56 20.21 o 3 -6 1 117.31 132.64 14.58 o 4 -6 1 1208.79 1195.11 39.54 o 5 -6 1 11.72 15.75 13.95 o 6 -6 1 858.60 812.36 40.12 o 7 -6 1 52.02 39.61 18.37 o 8 -6 1 258.59 242.14 30.01 o -6 -5 1 25.17 -4.79 19.19 o -5 -5 1 229.05 220.83 25.19 o -4 -5 1 11.68 24.14 8.79 o -3 -5 1 607.02 556.50 30.12 o -2 -5 1 823.56 845.14 33.02 o -1 -5 1 2147.43 2274.24 47.91 o 0 -5 1 478.89 516.59 15.69 o 1 -5 1 10.65 -1.57 6.22 o 2 -5 1 57.21 65.60 10.61 o 3 -5 1 348.76 362.26 20.35 o 4 -5 1 1237.06 1286.48 39.59 o 5 -5 1 401.34 422.99 26.27 o 6 -5 1 10.83 12.92 13.93 o 7 -5 1 35.05 29.26 18.20 o 8 -5 1 22.28 30.24 15.26 o 9 -5 1 145.75 129.32 27.64 o -7 -4 1 100.08 125.65 23.46 o -6 -4 1 0.99 13.48 12.32 o -5 -4 1 288.28 265.42 25.35 o -4 -4 1 61.78 61.48 13.90 o -3 -4 1 540.80 570.31 27.86 o -2 -4 1 49.55 26.87 9.60 o -1 -4 1 1150.97 1147.13 31.01 o 0 -4 1 176.59 138.38 7.91 o 1 -4 1 2712.37 2886.66 42.69 o 2 -4 1 529.38 505.55 19.16 o 3 -4 1 54.77 44.14 10.40 o 4 -4 1 1856.20 1859.90 45.24 o 5 -4 1 8.47 21.94 9.39 o 6 -4 1 296.91 273.57 24.84 o 7 -4 1 220.54 222.42 24.26 o 8 -4 1 121.15 120.93 22.55 o -7 -3 1 3.75 14.91 13.60 o -6 -3 1 455.38 409.67 35.12 o -5 -3 1 200.53 215.85 20.89 o -4 -3 1 198.13 222.23 19.30 o -3 -3 1 69.30 54.07 11.36 o -2 -3 1 929.59 976.92 29.16 o -1 -3 1 173.26 175.40 11.96 o 0 -3 1 428.01 447.35 11.02 o 1 -3 1 4220.77 4590.57 46.48 o 2 -3 1 167.62 161.36 11.50 o 3 -3 1 1081.02 1105.54 30.38 o 4 -3 1 524.23 506.51 24.75 o 5 -3 1 137.67 155.59 16.03 o 6 -3 1 350.03 354.38 26.45 o 7 -3 1 174.54 173.44 21.27 o 8 -3 1 120.38 122.45 19.70 o -7 -2 1 66.09 65.03 17.69 o -6 -2 1 117.59 136.12 21.94 o -5 -2 1 63.49 43.54 14.58 o -4 -2 1 2.05 1.22 8.62 o -3 -2 1 2088.86 2089.91 45.43 o -2 -2 1 26.11 31.31 7.95 o -1 -2 1 2080.16 2131.79 31.66 o 0 -2 1 2969.41 2972.46 24.47 o 1 -2 1 7076.17 6862.69 48.58 o 2 -2 1 466.94 461.32 16.33 o 3 -2 1 313.09 293.76 15.96 o 4 -2 1 1048.45 1026.02 33.67 o 5 -2 1 344.93 406.77 25.40 o 6 -2 1 140.16 136.00 17.29 o 7 -2 1 104.71 113.55 20.42 o 8 -2 1 177.47 173.58 26.41 o -8 -1 1 33.81 13.16 18.02 o -7 -1 1 109.15 98.45 21.10 o -6 -1 1 76.20 82.37 15.61 o -5 -1 1 147.80 127.90 17.20 o -4 -1 1 1519.41 1423.19 41.48 o -3 -1 1 36.01 21.48 9.14 o -2 -1 1 3333.53 3397.61 43.98 o -1 -1 1 19.02 13.46 4.95 o 0 -1 1 1183.26 1177.66 10.26 o 1 -1 1 1426.10 1481.70 20.80 o 2 -1 1 1445.84 1471.72 27.64 o 3 -1 1 770.86 763.54 25.19 o 4 -1 1 843.41 868.86 31.31 o 5 -1 1 0.67 4.00 8.97 o 6 -1 1 530.79 474.92 32.16 o 7 -1 1 134.12 175.38 22.13 o 8 -1 1 88.13 99.83 19.98 o -8 0 1 5.35 7.52 14.42 o -7 0 1 26.40 37.39 15.28 o -6 0 1 336.70 335.15 25.21 o -5 0 1 29.05 20.19 10.68 o -4 0 1 154.81 142.06 15.75 o -3 0 1 174.99 139.49 12.27 o -2 0 1 14244.36 13624.05 342.98 o -1 0 1 4214.43 4168.42 32.86 o 0 0 1 127.60 129.88 3.66 o 1 0 1 20485.02 18743.07 321.53 o 2 0 1 206.12 217.12 12.67 o 3 0 1 1588.78 1635.04 37.83 o 4 0 1 150.52 183.61 15.96 o 5 0 1 786.34 768.71 35.05 o 6 0 1 255.30 265.00 25.96 o 7 0 1 227.45 183.91 26.59 o 8 0 1 85.20 75.64 20.05 o -8 1 1 7.04 16.92 13.46 o -7 1 1 172.73 183.68 20.94 o -6 1 1 265.02 273.48 23.49 o -5 1 1 157.45 166.08 17.90 o -4 1 1 1231.42 1192.19 35.68 o -3 1 1 4807.00 4971.01 60.38 o -2 1 1 492.65 517.24 16.71 o -1 1 1 179.26 202.14 9.39 o 0 1 1 84.27 92.63 6.46 o 1 1 1 160.85 182.65 10.47 o 2 1 1 1809.70 1824.75 35.36 o 3 1 1 663.83 746.32 27.01 o 4 1 1 1059.54 1144.80 39.33 o 5 1 1 16.53 7.59 11.68 o 6 1 1 159.64 171.38 20.70 o 7 1 1 49.01 39.00 19.33 o -8 2 1 124.89 108.06 24.86 o -7 2 1 66.81 96.79 15.96 o -6 2 1 6.69 6.26 11.94 o -5 2 1 0.82 -4.93 9.23 o -4 2 1 161.91 143.30 14.02 o -3 2 1 811.26 742.70 23.77 o -2 2 1 418.57 411.40 17.06 o -1 2 1 1869.27 1962.27 29.00 o 0 2 1 6082.25 6069.66 73.40 o 1 2 1 52.29 46.55 7.17 o 2 2 1 888.59 875.27 27.36 o 3 2 1 2592.82 2604.67 53.23 o 4 2 1 404.09 396.80 25.19 o 5 2 1 319.03 289.82 25.73 o 6 2 1 7.81 10.14 9.74 o 7 2 1 224.41 235.58 27.55 o -9 3 1 11.38 -18.34 18.34 o -8 3 1 20.56 48.26 14.35 o -7 3 1 220.63 216.09 25.85 o -6 3 1 219.15 219.38 20.33 o -5 3 1 159.84 148.79 17.11 o -4 3 1 161.45 148.20 14.16 o -3 3 1 2099.89 2209.89 44.59 o -2 3 1 566.39 614.05 20.80 o -1 3 1 703.37 734.91 21.48 o 0 3 1 1503.80 1579.64 22.33 o 1 3 1 371.94 344.08 17.22 o 2 3 1 847.94 889.92 29.68 o 3 3 1 133.34 158.74 15.31 o 4 3 1 212.68 225.67 22.22 o 5 3 1 89.58 80.13 17.48 o 6 3 1 151.18 163.28 21.83 o 7 3 1 25.67 26.41 17.92 o -9 4 1 87.44 67.60 24.93 o -8 4 1 170.26 129.20 25.14 o -7 4 1 14.63 45.59 11.38 o -6 4 1 133.35 99.50 16.64 o -5 4 1 49.12 41.39 15.28 o -4 4 1 260.14 277.94 20.45 o -3 4 1 76.74 60.08 10.68 o -2 4 1 2218.20 2240.71 42.60 o -1 4 1 7.35 15.47 6.12 o 0 4 1 2108.25 2346.56 85.81 o 1 4 1 2.50 5.63 5.63 o 2 4 1 548.69 556.01 26.20 o 3 4 1 9.05 15.17 11.61 o 4 4 1 358.57 361.84 27.43 o 5 4 1 201.38 183.23 23.23 o 6 4 1 14.80 16.87 14.65 o -9 5 1 26.72 18.79 20.96 o -8 5 1 100.68 105.11 18.27 o -7 5 1 199.30 164.56 23.79 o -6 5 1 23.05 19.49 13.20 o -5 5 1 653.53 637.09 32.60 o -4 5 1 27.60 25.24 10.40 o -3 5 1 1859.89 1883.92 45.17 o -2 5 1 606.23 655.63 25.78 o -1 5 1 183.22 127.38 13.55 o 0 5 1 931.50 1032.08 23.52 o 1 5 1 44.34 36.48 10.56 o 2 5 1 90.07 97.28 13.93 o 3 5 1 1172.01 1240.87 45.85 o 4 5 1 159.10 166.97 19.93 o 5 5 1 121.57 131.68 22.43 o 6 5 1 15.93 -10.31 19.30 o -9 6 1 1.62 10.87 17.18 o -8 6 1 28.77 37.39 17.78 o -7 6 1 300.49 309.00 27.55 o -6 6 1 81.98 88.12 18.48 o -5 6 1 4.10 -10.14 12.71 o -4 6 1 487.74 519.43 27.81 o -3 6 1 478.02 462.18 26.17 o -2 6 1 2057.24 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