#------------------------------------------------------------------------------ #$Date: 2012-02-14 12:59:18 +0200 (Tue, 14 Feb 2012) $ #$Revision: 34292 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/32/2233200.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_2233200_Fobs loop_ _publ_author_name 'Guzei, Ilia A.' 'Spencer, Lara C.' 'Munyaneza, Apollinaire' 'Darkwa, James' _publ_section_title ; Ethyl 3-ferrocenyl-1-(pyridin-2-ylmethyl)-1H-pyrazole-5-carboxylate ; _journal_coeditor_code IM2331 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m35 _journal_page_last m36 _journal_volume 68 _journal_year 2012 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 86.691 _cell_angle_beta 65.591 _cell_angle_gamma 63.878 _cell_length_a 10.3913 _cell_length_b 10.6343 _cell_length_c 10.7371 _exptl_crystal_F_000 432.00 _reflns_d_resolution_high 0.7988 _[local]_cod_data_source_file im2331Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title DARKWA129 _shelx_refln_list_code 4 _shelx_f_calc_maximum 87.30 _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 2008.74 2094.85 18.74 o 2 0 0 1665.12 1760.98 14.13 o 3 0 0 443.34 474.95 3.70 o 4 0 0 152.58 146.59 1.32 o 5 0 0 653.91 688.60 7.13 o 6 0 0 74.18 82.18 0.93 o 7 0 0 516.66 519.08 5.39 o 8 0 0 106.20 103.78 1.43 o 9 0 0 18.99 18.87 0.54 o 10 0 0 6.73 7.70 0.43 o -10 1 0 30.69 37.19 1.28 o -9 1 0 24.40 23.23 0.61 o -8 1 0 87.23 87.11 1.26 o -7 1 0 79.49 72.31 1.66 o -6 1 0 2.46 4.48 0.24 o -5 1 0 105.08 110.18 1.41 o -3 1 0 183.64 151.14 1.35 o -2 1 0 836.25 873.28 7.02 o -1 1 0 7103.81 6811.63 182.13 o 0 1 0 37.42 37.95 0.31 o 1 1 0 381.13 429.84 3.06 o 2 1 0 3142.07 3176.21 27.21 o 3 1 0 1024.13 1016.02 7.34 o 4 1 0 6.99 10.49 0.15 o 5 1 0 1698.40 1732.91 14.49 o 6 1 0 980.36 988.92 9.08 o 7 1 0 22.53 19.84 0.44 o 8 1 0 73.76 64.67 0.94 o 9 1 0 8.62 8.60 0.70 o 10 1 0 180.90 184.59 2.40 o -9 2 0 4.80 4.44 0.57 o -8 2 0 11.10 14.03 0.58 o -7 2 0 84.56 89.04 1.50 o -6 2 0 243.83 237.23 2.82 o -5 2 0 835.80 797.48 8.19 o -4 2 0 14.44 12.90 0.21 o -3 2 0 723.65 662.61 5.55 o -2 2 0 296.64 276.45 2.38 o -1 2 0 2295.74 2457.19 16.95 o 1 2 0 1782.01 1865.05 19.73 o 2 2 0 193.75 184.81 1.51 o 3 2 0 35.28 33.19 0.32 o 4 2 0 2343.95 2333.28 16.64 o 5 2 0 413.60 436.40 3.08 o 6 2 0 164.61 153.29 1.22 o 7 2 0 90.41 90.80 1.14 o 8 2 0 2.06 2.30 0.24 o 9 2 0 450.33 448.30 5.14 o 10 2 0 118.50 120.40 2.09 o 11 2 0 14.55 14.25 1.18 o -9 3 0 21.40 22.47 1.54 o -8 3 0 27.96 28.57 0.81 o -7 3 0 19.20 20.51 0.63 o -5 3 0 306.33 283.85 3.09 o -4 3 0 1.13 4.87 0.23 o -2 3 0 469.62 462.63 4.03 o -1 3 0 18.63 18.02 0.21 o 0 3 0 344.21 322.10 2.26 o 1 3 0 416.64 448.69 3.66 o 2 3 0 194.04 209.70 2.14 o 3 3 0 289.92 310.95 2.38 o 4 3 0 94.05 101.77 0.80 o 5 3 0 367.21 335.74 2.46 o 7 3 0 620.76 609.17 4.87 o 8 3 0 2.37 3.11 0.24 o 9 3 0 417.54 417.63 5.09 o 10 3 0 92.65 94.31 1.61 o 11 3 0 50.24 49.20 1.50 o -8 4 0 11.72 15.53 0.83 o -7 4 0 0.37 -0.24 0.27 o -6 4 0 296.37 282.53 4.56 o -5 4 0 135.45 141.16 1.69 o -4 4 0 122.71 120.25 1.35 o -3 4 0 288.44 282.71 2.29 o -2 4 0 357.33 355.06 2.68 o -1 4 0 2587.31 2644.55 19.07 o 0 4 0 464.59 505.41 3.63 o 1 4 0 9.42 5.90 0.13 o 2 4 0 238.15 252.27 2.46 o 3 4 0 25.55 38.13 0.45 o 4 4 0 3.08 3.51 0.14 o 5 4 0 889.45 883.79 8.83 o 6 4 0 124.14 115.10 0.94 o 7 4 0 129.62 137.12 1.22 o 8 4 0 179.73 186.88 2.13 o 9 4 0 89.84 87.99 2.23 o 10 4 0 132.31 133.67 2.09 o 11 4 0 9.82 8.83 0.53 o -7 5 0 11.95 12.15 0.77 o -6 5 0 20.45 17.59 0.61 o -5 5 0 98.82 98.80 1.84 o -4 5 0 97.90 97.27 1.23 o -3 5 0 1159.50 1179.10 10.40 o -2 5 0 705.09 771.19 5.71 o -1 5 0 27.21 25.66 0.32 o 0 5 0 987.43 979.76 6.99 o 1 5 0 7.45 10.23 0.25 o 2 5 0 801.15 809.56 8.05 o 3 5 0 80.19 82.44 1.06 o 4 5 0 1696.77 1734.73 15.35 o 5 5 0 127.64 118.81 0.97 o 6 5 0 0.86 2.07 0.12 o 7 5 0 137.26 138.51 1.15 o 8 5 0 39.74 38.42 0.56 o 9 5 0 41.58 40.45 1.64 o 10 5 0 149.68 146.95 2.68 o 11 5 0 185.49 187.88 2.81 o -6 6 0 40.55 47.12 1.36 o -5 6 0 1.10 1.28 0.25 o -4 6 0 20.09 20.94 0.59 o -2 6 0 96.16 95.41 1.02 o -1 6 0 14.52 15.20 0.34 o 0 6 0 1634.15 1821.29 12.67 o 1 6 0 87.12 66.41 0.58 o 2 6 0 247.77 222.66 2.62 o 3 6 0 856.04 926.60 7.75 o 4 6 0 8.22 7.44 0.23 o 5 6 0 474.82 464.01 4.27 o 6 6 0 19.83 17.36 0.36 o 7 6 0 233.09 232.02 2.21 o 8 6 0 171.50 179.84 2.43 o 9 6 0 134.40 132.04 1.69 o 10 6 0 64.54 68.79 1.52 o 11 6 0 2.57 2.78 0.48 o -6 7 0 8.64 11.59 1.16 o -5 7 0 9.25 10.01 0.69 o -4 7 0 42.87 40.55 0.77 o -3 7 0 470.95 468.42 4.54 o -2 7 0 0.08 0.36 0.16 o -1 7 0 105.60 111.66 1.08 o 1 7 0 52.59 46.21 0.57 o 2 7 0 113.25 111.77 1.40 o 3 7 0 1.25 1.22 0.14 o 4 7 0 45.84 43.24 0.60 o 5 7 0 35.54 35.47 0.78 o 6 7 0 617.63 615.19 5.91 o 7 7 0 2.39 3.94 0.23 o 8 7 0 83.62 82.81 1.38 o 9 7 0 2.48 2.18 0.25 o 10 7 0 127.35 126.68 5.78 o 11 7 0 85.24 85.71 3.61 o -4 8 0 0.07 1.65 0.45 o -3 8 0 55.86 57.02 1.12 o -2 8 0 14.79 15.85 0.70 o -1 8 0 126.47 117.91 1.52 o 0 8 0 192.27 190.84 1.86 o 1 8 0 19.35 20.28 0.43 o 2 8 0 170.31 161.21 1.96 o 3 8 0 61.31 60.63 0.91 o 4 8 0 220.76 208.90 2.17 o 5 8 0 232.57 228.51 2.61 o 6 8 0 0.70 1.15 0.18 o 7 8 0 284.07 286.16 2.78 o 8 8 0 2.64 3.88 0.24 o 9 8 0 364.35 355.96 4.84 o 10 8 0 2.28 3.02 0.36 o 11 8 0 9.70 10.98 1.15 o -3 9 0 23.47 25.61 0.91 o -2 9 0 7.00 4.70 0.33 o -1 9 0 8.08 7.85 0.47 o 0 9 0 23.82 28.51 0.52 o 1 9 0 50.19 45.51 0.67 o 2 9 0 9.31 7.59 0.34 o 3 9 0 13.23 17.57 0.47 o 4 9 0 9.11 9.43 0.38 o 5 9 0 9.36 10.25 0.34 o 6 9 0 324.48 318.18 3.24 o 7 9 0 258.47 250.68 2.63 o 8 9 0 18.44 19.09 0.50 o 9 9 0 120.60 116.17 1.91 o 10 9 0 120.39 125.41 2.03 o 11 9 0 3.90 2.55 0.44 o -2 10 0 2.28 2.04 0.50 o -1 10 0 91.62 92.58 1.39 o 0 10 0 18.82 22.90 0.60 o 1 10 0 114.79 106.99 1.48 o 2 10 0 41.80 42.32 0.77 o 3 10 0 8.93 8.24 0.41 o 4 10 0 208.82 194.84 2.97 o 5 10 0 0.83 1.38 0.38 o 6 10 0 164.96 168.47 1.98 o 7 10 0 49.47 45.46 0.78 o 8 10 0 239.40 234.05 2.64 o 9 10 0 100.64 98.86 1.90 o 10 10 0 9.82 11.35 0.73 o 11 10 0 7.93 11.50 1.16 o 0 11 0 53.06 57.56 2.82 o 1 11 0 14.45 15.35 0.48 o 2 11 0 13.44 12.03 0.40 o 3 11 0 1.14 0.90 0.27 o 4 11 0 75.20 74.43 1.28 o 5 11 0 62.77 62.52 1.33 o 6 11 0 1.98 2.46 0.29 o 7 11 0 135.68 128.64 1.63 o 8 11 0 0.29 0.31 0.27 o 9 11 0 41.87 41.33 1.00 o 10 11 0 7.26 8.47 0.61 o 2 12 0 0.60 -0.16 0.33 o 3 12 0 3.53 4.33 0.47 o 4 12 0 2.18 2.08 0.33 o 5 12 0 85.44 82.54 1.42 o 6 12 0 64.09 61.20 0.99 o 7 12 0 2.07 2.20 0.31 o 8 12 0 51.63 51.48 0.91 o 9 12 0 2.28 3.75 0.56 o 4 13 0 32.32 35.70 1.83 o 5 13 0 10.97 9.63 1.10 o 6 13 0 16.06 16.83 1.39 o 7 13 0 3.34 3.12 0.71 o -6 -13 1 5.94 2.70 0.84 o -5 -13 1 0.17 0.09 0.68 o -4 -13 1 1.07 0.71 0.75 o -8 -12 1 15.78 16.49 0.80 o -7 -12 1 12.10 11.43 0.55 o -6 -12 1 9.30 9.11 0.52 o -5 -12 1 3.73 3.16 0.41 o -4 -12 1 70.70 64.96 2.78 o -3 -12 1 64.65 60.85 1.32 o -2 -12 1 3.88 3.59 0.46 o -9 -11 1 7.29 7.60 0.51 o -8 -11 1 74.04 69.00 1.07 o -7 -11 1 31.67 31.01 0.68 o -6 -11 1 31.73 30.94 0.66 o -5 -11 1 103.30 99.25 1.58 o -4 -11 1 7.47 5.86 0.42 o -3 -11 1 99.99 90.76 1.48 o -2 -11 1 3.07 2.59 0.32 o -1 -11 1 2.63 3.10 0.27 o 0 -11 1 0.08 0.49 0.44 o -10 -10 1 0.06 -0.14 0.33 o -9 -10 1 85.34 89.94 1.61 o -8 -10 1 8.82 8.52 0.40 o -7 -10 1 87.70 88.96 1.23 o -6 -10 1 98.44 93.04 1.25 o -5 -10 1 300.50 286.00 3.12 o -4 -10 1 128.96 127.44 1.89 o -3 -10 1 0.57 0.21 0.26 o -2 -10 1 28.70 26.09 0.61 o -1 -10 1 34.65 35.09 0.70 o 0 -10 1 129.07 125.84 1.57 o 1 -10 1 40.94 39.26 0.78 o 2 -10 1 32.91 35.97 0.97 o -10 -9 1 18.72 20.39 0.71 o -9 -9 1 9.28 9.45 0.53 o -8 -9 1 263.82 249.34 2.78 o -7 -9 1 1.22 2.01 0.25 o -6 -9 1 17.29 17.19 0.67 o -5 -9 1 108.64 106.73 1.34 o -4 -9 1 17.51 18.14 0.73 o -3 -9 1 12.04 10.72 0.56 o -2 -9 1 141.81 130.15 2.01 o -1 -9 1 44.93 44.60 0.76 o 0 -9 1 2.19 2.60 0.22 o 1 -9 1 138.71 139.65 1.68 o 2 -9 1 39.01 39.30 0.75 o 3 -9 1 0.41 -0.02 0.23 o 4 -9 1 0.05 0.01 0.62 o -10 -8 1 185.04 184.10 4.03 o -9 -8 1 80.42 80.49 1.67 o -8 -8 1 188.08 188.89 2.40 o -7 -8 1 33.29 34.54 0.61 o -6 -8 1 25.90 26.74 0.47 o -5 -8 1 350.28 342.71 3.24 o -4 -8 1 4.13 4.10 0.21 o -3 -8 1 211.79 189.83 2.12 o -2 -8 1 0.84 1.21 0.23 o -1 -8 1 282.65 283.21 2.75 o 0 -8 1 232.10 235.55 2.33 o 1 -8 1 44.40 46.05 0.64 o 2 -8 1 6.93 5.19 0.38 o 3 -8 1 9.20 9.61 0.39 o 4 -8 1 142.56 145.52 2.44 o 5 -8 1 9.06 8.59 0.94 o -11 -7 1 28.99 28.69 1.64 o -10 -7 1 9.53 9.62 1.09 o -9 -7 1 159.54 159.61 2.38 o -8 -7 1 121.70 122.54 1.65 o -7 -7 1 5.83 5.32 0.34 o -6 -7 1 4.32 5.90 0.26 o -5 -7 1 11.18 11.72 0.33 o -4 -7 1 312.89 284.69 2.70 o -3 -7 1 47.34 50.34 0.72 o -2 -7 1 215.32 207.62 2.24 o -1 -7 1 52.65 53.01 0.68 o 0 -7 1 41.70 39.58 0.70 o 1 -7 1 72.26 71.04 0.68 o 2 -7 1 170.83 179.68 1.59 o 3 -7 1 39.08 40.95 0.62 o 4 -7 1 3.01 3.49 0.24 o 5 -7 1 22.27 25.43 0.69 o 6 -7 1 6.01 6.16 0.80 o -11 -6 1 32.57 34.91 1.76 o -10 -6 1 303.76 299.61 6.44 o -9 -6 1 2.18 1.75 0.27 o -8 -6 1 82.76 80.82 1.12 o -7 -6 1 52.02 56.46 0.69 o -6 -6 1 506.63 506.80 4.56 o -5 -6 1 163.07 162.91 1.76 o -4 -6 1 304.17 296.85 3.02 o -3 -6 1 655.53 632.52 5.08 o -2 -6 1 105.96 92.55 1.05 o -1 -6 1 2308.50 2404.27 21.09 o 0 -6 1 14.73 16.29 0.26 o 1 -6 1 1307.07 1341.36 9.28 o 2 -6 1 0.71 0.58 0.13 o 3 -6 1 3.81 3.93 0.22 o 4 -6 1 334.62 337.21 3.32 o 5 -6 1 2.73 3.47 0.31 o 6 -6 1 20.73 19.88 0.63 o 7 -6 1 0.01 0.22 0.45 o -11 -5 1 19.85 20.66 0.75 o -10 -5 1 28.69 27.68 0.79 o -9 -5 1 226.84 226.11 3.17 o -8 -5 1 1.64 2.14 0.21 o -7 -5 1 46.84 44.06 0.53 o -6 -5 1 108.49 109.18 0.99 o -5 -5 1 481.96 475.70 3.42 o -4 -5 1 392.10 386.85 3.17 o -3 -5 1 29.47 23.15 0.35 o -2 -5 1 423.18 448.69 4.14 o -1 -5 1 624.36 635.59 5.45 o 0 -5 1 413.68 400.20 3.00 o 1 -5 1 30.87 28.71 0.39 o 2 -5 1 533.91 539.87 3.79 o 3 -5 1 109.63 109.28 1.07 o 4 -5 1 166.76 172.08 1.78 o 5 -5 1 61.48 62.18 1.23 o 6 -5 1 121.14 127.40 1.98 o 7 -5 1 48.68 44.00 1.29 o 8 -5 1 19.21 25.13 1.60 o -11 -4 1 93.22 95.94 1.72 o -10 -4 1 53.55 51.76 1.10 o -9 -4 1 3.89 3.90 0.33 o -8 -4 1 100.77 98.56 1.42 o -7 -4 1 76.13 74.84 0.75 o -6 -4 1 1249.08 1264.75 8.78 o -5 -4 1 271.17 272.25 1.98 o -4 -4 1 637.41 618.18 4.28 o -3 -4 1 66.11 68.30 0.63 o -2 -4 1 1148.52 1173.15 10.80 o -1 -4 1 2186.52 2245.76 17.72 o 0 -4 1 1297.60 1316.12 9.90 o 1 -4 1 1252.07 1247.57 8.56 o 2 -4 1 29.26 40.72 0.36 o 3 -4 1 160.69 147.90 1.11 o 4 -4 1 296.33 299.84 3.04 o 5 -4 1 95.43 93.40 1.19 o 6 -4 1 121.62 110.15 1.73 o 7 -4 1 7.77 11.77 0.51 o 8 -4 1 53.84 50.18 1.41 o -11 -3 1 13.69 13.91 1.28 o -10 -3 1 37.55 36.26 0.89 o -9 -3 1 212.54 221.50 3.15 o -8 -3 1 215.83 213.30 2.42 o -7 -3 1 55.77 57.37 0.66 o -6 -3 1 193.43 189.74 1.50 o -5 -3 1 620.34 586.42 4.12 o -4 -3 1 499.95 517.86 3.66 o -3 -3 1 1239.43 1187.37 7.94 o -2 -3 1 76.70 74.81 0.60 o -1 -3 1 1057.00 1021.29 9.81 o 1 -3 1 750.41 764.02 5.21 o 2 -3 1 13.52 21.77 0.23 o 3 -3 1 369.29 383.16 2.71 o 4 -3 1 1102.92 1115.51 9.20 o 5 -3 1 16.52 16.86 0.40 o 6 -3 1 379.28 371.05 4.50 o 7 -3 1 79.18 72.50 1.29 o 8 -3 1 42.95 46.21 1.20 o 9 -3 1 0.25 0.43 0.44 o -10 -2 1 12.37 10.58 0.94 o -9 -2 1 0.55 0.74 0.26 o -8 -2 1 97.12 96.26 1.27 o -7 -2 1 747.15 749.49 6.98 o -6 -2 1 102.12 104.99 1.03 o -5 -2 1 2256.68 2275.92 16.15 o -4 -2 1 883.56 883.79 6.14 o -3 -2 1 293.70 297.37 2.04 o -2 -2 1 137.89 152.27 1.01 o -1 -2 1 593.70 618.07 5.16 o 0 -2 1 816.74 913.83 9.23 o 1 -2 1 169.36 186.87 1.46 o 2 -2 1 65.09 65.35 0.50 o 3 -2 1 2542.36 2699.58 21.85 o 5 -2 1 1.05 3.26 0.18 o 6 -2 1 65.97 68.02 1.05 o 7 -2 1 38.68 45.43 0.92 o 8 -2 1 0.29 -0.08 0.25 o 9 -2 1 116.09 123.06 2.03 o -10 -1 1 0.28 0.40 0.30 o -9 -1 1 22.50 20.90 0.60 o -8 -1 1 366.48 356.19 4.14 o -7 -1 1 0.06 -0.17 0.17 o -6 -1 1 381.53 393.58 3.75 o -5 -1 1 10.03 14.51 0.24 o -4 -1 1 2181.26 2244.57 16.32 o -3 -1 1 230.51 228.35 1.65 o -1 -1 1 4744.03 4702.06 71.28 o 0 -1 1 0.80 0.76 0.05 o 2 -1 1 49.66 46.94 0.36 o 3 -1 1 70.49 67.06 0.63 o 4 -1 1 75.05 72.98 0.73 o 5 -1 1 617.03 620.71 5.79 o 6 -1 1 160.73 158.63 1.81 o 7 -1 1 1.21 1.27 0.22 o 8 -1 1 6.76 7.87 0.43 o 9 -1 1 51.90 48.88 1.10 o 10 -1 1 20.58 18.34 0.90 o -10 0 1 19.33 18.82 0.87 o -9 0 1 18.14 22.35 0.67 o -8 0 1 27.05 23.29 0.58 o -7 0 1 4.45 4.34 0.27 o -6 0 1 183.47 173.71 1.77 o -5 0 1 421.10 391.30 3.70 o -4 0 1 175.23 165.57 1.45 o -3 0 1 495.68 482.39 3.51 o -2 0 1 1172.48 1242.82 8.26 o 0 0 1 3.11 3.90 0.05 o 3 0 1 4.41 10.74 0.14 o 4 0 1 3627.99 3699.15 33.88 o 5 0 1 0.73 2.77 0.12 o 6 0 1 1291.64 1317.84 13.20 o 7 0 1 71.87 72.36 0.96 o 8 0 1 315.05 302.51 3.60 o 9 0 1 101.63 97.87 1.39 o 10 0 1 0.05 -0.26 0.26 o -9 1 1 81.50 87.38 1.51 o -8 1 1 1.26 1.87 0.27 o -7 1 1 54.36 55.07 0.89 o -6 1 1 116.74 111.48 1.32 o -5 1 1 25.74 21.40 0.37 o -4 1 1 2161.26 2204.51 17.88 o -3 1 1 74.54 84.12 0.84 o -2 1 1 822.74 831.96 8.64 o -1 1 1 567.63 603.86 4.50 o 0 1 1 1045.39 1108.28 7.79 o 2 1 1 70.95 75.78 0.57 o 3 1 1 80.61 66.20 0.56 o 4 1 1 40.37 36.84 0.40 o 5 1 1 943.51 941.35 7.13 o 6 1 1 15.51 18.11 0.36 o 7 1 1 187.44 188.33 2.35 o 8 1 1 58.88 59.00 0.86 o 9 1 1 68.83 67.26 1.06 o 10 1 1 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