#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:21:39 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181010 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/90/2209077.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_2209077_Fobs loop_ _publ_author_name 'Guo, Dian-Shun' 'Zhang, Li-Li' 'Ma, Jian-Ping' 'Liu, Zhi-Peng' _publ_section_title ; Bis{2-[2-(4-nitrophenoxy)ethoxy]ethyl} ferrocene-1,1'-dicarboxylate ; _journal_coeditor_code BH2014 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1283 _journal_page_last m1284 _journal_volume 62 _journal_year 2006 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 92.441 _cell_angle_gamma 90.000 _cell_length_a 17.3258 _cell_length_b 8.0669 _cell_length_c 21.6733 _exptl_crystal_F_000 1440.00 _reflns_d_resolution_high 0.8255 _cod_data_source_file bh2014Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 41225am in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 571.65 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 10093.81 10241.66 250.45 o 4 0 0 23517.37 26106.65 628.25 o 8 0 0 9367.57 9106.70 228.79 o 10 0 0 10445.13 10364.78 262.08 o 12 0 0 8345.49 8321.25 217.17 o 14 0 0 34.35 28.80 11.10 o 16 0 0 76.86 70.43 12.44 o 18 0 0 351.13 372.05 32.50 o 20 0 0 1.97 0.00 15.06 o 3 1 0 19400.45 20493.08 349.71 o 5 1 0 5001.77 5405.78 75.48 o 7 1 0 4369.29 4690.09 86.85 o 9 1 0 20.06 26.74 5.65 o 11 1 0 86.85 78.69 8.57 o 13 1 0 8.00 14.04 6.47 o 15 1 0 2145.85 2173.38 44.18 o 17 1 0 59.00 56.31 8.59 o 19 1 0 174.72 146.16 14.45 o 2 2 0 32327.92 35282.54 390.49 o 4 2 0 2520.61 2431.19 47.42 o 6 2 0 13602.88 14269.43 248.16 o 8 2 0 348.60 319.29 9.89 o 10 2 0 4726.04 4721.36 71.12 o 12 2 0 3.78 3.60 6.06 o 14 2 0 4.25 0.00 5.53 o 16 2 0 2300.03 2185.12 45.72 o 18 2 0 101.29 108.97 13.28 o 20 2 0 3.81 1.25 9.03 o 1 3 0 888.32 1143.12 19.27 o 3 3 0 1146.11 1168.73 17.02 o 5 3 0 7340.23 7468.63 169.35 o 7 3 0 12427.35 13373.47 192.53 o 9 3 0 3888.92 4052.45 65.99 o 11 3 0 175.77 173.94 8.12 o 13 3 0 579.14 544.93 18.26 o 15 3 0 856.60 763.23 30.54 o 17 3 0 979.47 888.79 29.29 o 19 3 0 567.53 597.84 26.07 o 0 4 0 28.25 9.52 7.13 o 2 4 0 349.53 355.88 11.21 o 6 4 0 699.54 634.32 28.33 o 8 4 0 3130.83 3119.92 93.92 o 10 4 0 242.42 247.79 12.13 o 12 4 0 75.01 79.72 6.88 o 14 4 0 473.87 440.17 52.31 o 16 4 0 93.81 109.88 13.39 o 18 4 0 235.38 304.07 40.55 o 1 5 0 1522.60 1342.43 26.56 o 3 5 0 1861.99 1791.70 47.69 o 5 5 0 319.43 312.97 11.26 o 7 5 0 22.10 22.67 5.49 o 9 5 0 2045.26 2021.84 48.76 o 11 5 0 3776.12 3925.68 84.61 o 13 5 0 1338.93 1328.78 42.69 o 15 5 0 957.11 959.80 59.97 o 17 5 0 333.29 318.27 34.48 o 0 6 0 4195.41 3847.60 331.82 o 2 6 0 14.76 17.76 5.48 o 4 6 0 69.29 100.96 22.36 o 6 6 0 377.86 372.82 15.70 o 8 6 0 1132.74 1042.02 27.48 o 10 6 0 312.25 309.72 15.14 o 12 6 0 620.33 589.87 27.72 o 14 6 0 219.68 173.57 27.48 o 16 6 0 151.84 165.65 28.53 o 1 7 0 7371.87 7524.51 106.75 o 3 7 0 1034.22 1000.99 36.25 o 5 7 0 4.17 0.79 5.89 o 7 7 0 240.92 231.54 13.36 o 9 7 0 537.27 542.87 20.64 o 11 7 0 1423.10 1373.53 55.74 o 13 7 0 1164.59 1147.39 60.76 o 0 8 0 81.87 85.21 20.47 o 2 8 0 761.21 790.51 22.79 o 4 8 0 940.37 948.46 24.99 o 6 8 0 167.14 170.13 13.29 o 8 8 0 1.36 8.55 7.66 o 10 8 0 1.00 12.68 16.12 o 12 8 0 90.18 97.22 25.10 o 1 9 0 28.09 35.45 9.08 o 3 9 0 789.47 897.34 25.93 o 5 9 0 785.75 823.57 81.24 o 7 9 0 144.78 177.96 18.13 o -19 1 1 291.55 277.50 22.75 o -17 1 1 559.03 522.36 21.38 o -15 1 1 387.27 375.27 14.41 o -13 1 1 1287.97 1165.91 27.27 o -11 1 1 47.29 41.47 6.23 o -9 1 1 10419.25 10790.82 190.91 o -7 1 1 16539.11 16990.94 292.92 o -5 1 1 3303.62 3483.46 44.22 o -3 1 1 7740.48 8267.57 144.03 o -1 1 1 13937.72 14760.20 263.92 o 1 1 1 3599.43 3896.64 50.39 o 3 1 1 91281.38 91719.90 1586.21 o 5 1 1 56156.69 59380.57 788.08 o 7 1 1 5299.33 5190.29 74.67 o 9 1 1 4909.83 5126.16 96.94 o 11 1 1 1442.60 1373.22 34.72 o 13 1 1 2928.62 2617.96 58.62 o 15 1 1 2400.25 2248.74 54.53 o 17 1 1 12.76 14.38 8.09 o 19 1 1 90.10 91.91 12.59 o -20 2 1 19.43 16.19 13.73 o -18 2 1 189.21 185.82 15.58 o -16 2 1 106.33 110.42 20.86 o -14 2 1 330.12 311.58 12.96 o -12 2 1 1509.74 1262.45 28.32 o -10 2 1 8410.39 8974.46 133.98 o -8 2 1 1004.78 932.90 16.54 o -6 2 1 221.38 253.65 24.98 o -4 2 1 6.35 13.96 2.86 o -2 2 1 11172.24 12575.07 128.25 o 0 2 1 41102.62 45735.52 508.78 o 2 2 1 652.20 690.03 12.37 o 4 2 1 551.83 630.39 16.68 o 6 2 1 93.83 105.64 13.61 o 8 2 1 2885.66 3069.69 47.77 o 12 2 1 1186.88 1146.64 32.24 o 14 2 1 245.89 284.78 16.47 o 16 2 1 1170.59 1215.87 35.42 o 18 2 1 345.30 326.13 22.44 o 20 2 1 59.96 65.69 12.22 o -19 3 1 44.88 84.81 21.67 o -17 3 1 71.81 84.45 12.96 o -15 3 1 389.48 367.08 18.77 o -13 3 1 773.50 763.55 19.30 o -11 3 1 2146.77 2111.77 33.20 o -9 3 1 42.51 49.17 13.71 o -7 3 1 939.37 956.24 64.29 o -3 3 1 763.56 699.71 11.77 o -1 3 1 1001.13 1065.32 19.99 o 1 3 1 5562.03 5691.83 75.72 o 3 3 1 998.26 1012.84 15.35 o 5 3 1 5.00 15.78 4.57 o 7 3 1 2918.45 2910.73 106.87 o 9 3 1 4943.32 5171.97 99.96 o 11 3 1 298.13 274.85 11.07 o 13 3 1 416.96 383.38 12.56 o 15 3 1 13.16 6.21 7.18 o 17 3 1 3.84 0.00 15.98 o 19 3 1 237.85 254.13 18.57 o -18 4 1 562.48 566.95 25.36 o -16 4 1 257.29 252.16 17.15 o -14 4 1 436.94 455.76 21.23 o -12 4 1 524.49 511.01 12.99 o -10 4 1 1818.15 1861.65 37.58 o -8 4 1 1594.35 1597.80 31.39 o -6 4 1 11993.62 12477.92 158.62 o -4 4 1 809.32 806.30 12.72 o -2 4 1 4062.33 3830.77 55.61 o 0 4 1 1895.18 1987.14 35.85 o 2 4 1 2288.53 2197.33 34.43 o 6 4 1 2695.50 2833.24 41.91 o 8 4 1 2940.06 2683.40 85.86 o 10 4 1 2338.27 2452.71 45.84 o 12 4 1 5.12 7.76 4.54 o 14 4 1 86.74 105.63 8.42 o 16 4 1 1418.32 1400.14 89.83 o 18 4 1 1155.80 1169.53 43.88 o -17 5 1 77.51 66.05 16.43 o -15 5 1 149.29 182.00 19.88 o -13 5 1 103.94 101.99 15.20 o -11 5 1 1062.87 1089.33 28.25 o -9 5 1 285.73 295.55 21.37 o -7 5 1 1041.39 999.06 20.93 o -5 5 1 148.97 144.47 7.68 o -3 5 1 207.23 269.19 21.66 o -1 5 1 1045.60 967.96 20.24 o 1 5 1 265.07 263.68 10.98 o 3 5 1 182.74 186.66 13.96 o 5 5 1 3.08 0.78 4.00 o 7 5 1 149.77 205.26 36.49 o 9 5 1 3677.96 3506.74 103.03 o 11 5 1 66.64 87.79 17.04 o 13 5 1 394.48 386.78 33.29 o 15 5 1 41.96 49.40 20.61 o 17 5 1 60.40 67.79 24.17 o -16 6 1 466.41 525.74 41.74 o -14 6 1 328.17 314.12 33.02 o -12 6 1 262.45 286.65 20.46 o -10 6 1 461.29 466.66 18.44 o -8 6 1 10472.43 10688.17 164.98 o -6 6 1 538.15 494.85 17.78 o -4 6 1 964.70 935.66 21.65 o -2 6 1 22.16 20.64 5.79 o 0 6 1 1565.46 1551.89 39.31 o 2 6 1 347.91 324.72 12.51 o 4 6 1 4792.19 4708.65 69.93 o 6 6 1 898.18 854.67 23.70 o 8 6 1 226.55 206.42 13.74 o 10 6 1 106.62 119.07 10.68 o 12 6 1 122.17 119.61 11.63 o 14 6 1 1052.26 1110.40 59.18 o 16 6 1 919.32 954.53 57.07 o -13 7 1 44.16 99.79 21.66 o -11 7 1 541.34 545.11 46.63 o -9 7 1 415.56 412.55 18.38 o -7 7 1 121.63 126.56 11.30 o -5 7 1 780.31 741.97 23.23 o -3 7 1 259.19 257.83 13.60 o -1 7 1 1505.83 1549.47 45.53 o 1 7 1 393.74 421.05 50.55 o 3 7 1 4584.90 4692.60 71.91 o 5 7 1 491.51 451.13 16.14 o 7 7 1 21.60 18.82 6.88 o 9 7 1 406.59 405.45 18.03 o 11 7 1 80.64 98.54 22.72 o 13 7 1 13.59 0.00 15.85 o -12 8 1 263.97 281.36 33.82 o -10 8 1 751.97 727.82 32.41 o -8 8 1 256.53 249.90 20.44 o -6 8 1 179.12 197.29 14.52 o -4 8 1 87.13 118.03 10.88 o -2 8 1 2771.86 2772.93 49.42 o 0 8 1 81.56 103.40 10.58 o 2 8 1 95.10 116.50 10.62 o 4 8 1 237.59 275.93 14.19 o 6 8 1 178.70 204.34 14.18 o 8 8 1 846.69 858.76 33.28 o 10 8 1 43.97 41.48 18.76 o -7 9 1 6.35 7.66 15.59 o -5 9 1 3.09 11.91 8.57 o -3 9 1 244.35 266.06 15.44 o -1 9 1 1041.41 1091.67 28.77 o 1 9 1 1155.07 1311.79 31.78 o 3 9 1 36.64 45.01 10.75 o 5 9 1 104.20 124.26 16.51 o 7 9 1 598.34 653.90 42.01 o -20 0 2 532.73 472.11 42.01 o -18 0 2 127.44 65.52 21.40 o -16 0 2 54.16 49.06 10.66 o -14 0 2 13.23 0.00 11.23 o -12 0 2 7976.64 7940.82 149.68 o -10 0 2 4131.25 4174.34 83.16 o -8 0 2 6198.12 6354.13 117.39 o -6 0 2 12839.58 14667.79 254.87 o -4 0 2 35620.24 37911.63 650.17 o -2 0 2 26966.22 29007.69 512.20 o 2 0 2 32314.04 34022.17 463.08 o 6 0 2 29518.50 30279.83 729.96 o 8 0 2 4230.28 4208.84 113.60 o 10 0 2 6683.16 6713.12 176.22 o 12 0 2 4646.08 4828.11 135.27 o 14 0 2 1312.61 1351.08 53.63 o 16 0 2 1723.13 1589.11 62.61 o 18 0 2 1312.26 1411.05 61.29 o 20 0 2 199.44 165.65 29.33 o -19 1 2 20.49 26.81 12.97 o -17 1 2 434.21 429.86 19.58 o -15 1 2 346.38 314.31 19.36 o -13 1 2 10.80 1.21 4.64 o -11 1 2 5.45 9.25 4.25 o -9 1 2 7.86 27.61 6.94 o -7 1 2 6617.64 6973.86 89.53 o -5 1 2 66534.85 70142.31 738.36 o -3 1 2 214.32 199.97 5.07 o -1 1 2 395.31 384.94 10.14 o 1 1 2 24622.13 25768.98 261.75 o 3 1 2 55300.31 56090.43 974.86 o 5 1 2 1063.46 1142.12 20.67 o 7 1 2 3209.83 3191.60 48.64 o 9 1 2 448.73 440.01 16.14 o 11 1 2 182.15 231.25 25.36 o 13 1 2 2.14 12.30 6.73 o 15 1 2 165.38 147.03 13.47 o 17 1 2 291.20 312.64 19.76 o 19 1 2 35.96 51.43 12.96 o -20 2 2 205.22 201.07 21.55 o -18 2 2 223.69 202.48 22.75 o -16 2 2 58.00 53.15 10.73 o -14 2 2 112.76 97.52 10.84 o -12 2 2 5.07 13.59 4.77 o -10 2 2 13559.90 14061.86 177.34 o -8 2 2 720.97 685.03 12.24 o -6 2 2 971.71 729.88 16.84 o -4 2 2 6944.96 7310.50 106.16 o -2 2 2 14690.66 15364.25 189.78 o 0 2 2 1032.18 1176.31 17.21 o 4 2 2 5261.19 5491.77 99.84 o 6 2 2 2909.07 2984.18 59.11 o 8 2 2 9413.65 9442.52 132.46 o 10 2 2 1808.76 1733.54 31.96 o 12 2 2 2816.07 2761.10 83.22 o 14 2 2 1209.38 1182.55 35.07 o 16 2 2 517.67 527.65 24.15 o 18 2 2 344.55 289.24 23.91 o 20 2 2 1.02 9.71 12.84 o -19 3 2 790.07 830.52 30.20 o -17 3 2 1304.72 1213.93 34.53 o -15 3 2 432.51 452.64 20.56 o -13 3 2 53.51 69.97 11.95 o -11 3 2 102.57 104.78 6.11 o -9 3 2 2270.63 2181.15 34.71 o -7 3 2 17867.32 19588.61 240.92 o -5 3 2 665.28 640.85 15.02 o -3 3 2 37.26 83.51 4.97 o -1 3 2 2098.30 2307.67 26.26 o 1 3 2 18311.27 19629.89 219.45 o 5 3 2 6350.97 6673.30 166.44 o 7 3 2 6906.45 7073.37 142.53 o 9 3 2 2279.10 2234.33 50.44 o 11 3 2 1060.38 1057.38 23.72 o 13 3 2 526.06 511.80 16.46 o 15 3 2 280.74 280.78 15.02 o 17 3 2 72.97 45.46 13.60 o 19 3 2 1931.02 1870.50 116.11 o -18 4 2 944.92 961.57 42.70 o -16 4 2 338.94 329.23 19.39 o -14 4 2 5.53 15.56 8.52 o -12 4 2 130.15 113.60 10.72 o -10 4 2 22.39 24.64 5.30 o -8 4 2 1719.34 1683.74 28.56 o -6 4 2 5493.41 5856.12 79.24 o -4 4 2 439.48 422.96 15.56 o -2 4 2 89.37 89.68 3.71 o 0 4 2 1622.46 1565.62 48.89 o 2 4 2 3506.97 4358.31 61.40 o 4 4 2 219.02 194.22 6.50 o 6 4 2 4316.08 4779.26 77.03 o 8 4 2 385.10 374.18 16.92 o 10 4 2 16.52 24.77 7.36 o 12 4 2 14.48 9.78 4.51 o 14 4 2 15.90 37.27 11.17 o 16 4 2 9.74 9.38 11.58 o 18 4 2 506.17 493.77 40.95 o -17 5 2 901.39 841.65 36.70 o -15 5 2 2543.93 2594.91 68.09 o -13 5 2 159.10 158.76 19.81 o -11 5 2 795.42 826.45 31.17 o -9 5 2 2292.80 2294.81 38.62 o -7 5 2 1000.03 989.34 20.76 o -5 5 2 3796.88 3923.34 66.31 o -3 5 2 9386.61 9517.77 127.07 o -1 5 2 17.26 41.52 5.30 o 1 5 2 947.10 827.12 18.45 o 3 5 2 3130.07 2993.87 46.40 o 5 5 2 767.16 676.01 24.25 o 7 5 2 3218.66 3076.07 55.07 o 9 5 2 2123.19 1969.65 47.78 o 11 5 2 17.94 21.63 8.94 o 13 5 2 9.87 34.87 16.91 o 15 5 2 472.79 484.00 38.31 o 17 5 2 471.81 482.41 40.42 o -16 6 2 0.95 15.06 19.02 o -14 6 2 11.53 0.00 16.91 o -12 6 2 321.84 287.98 21.30 o -10 6 2 33.05 66.01 12.98 o -8 6 2 2435.64 2701.46 53.34 o -6 6 2 97.03 93.65 17.84 o -4 6 2 1633.62 1646.68 48.70 o -2 6 2 33.51 28.91 7.06 o 0 6 2 2847.23 2962.84 47.79 o 2 6 2 165.28 152.48 26.55 o 4 6 2 1625.64 1745.38 32.94 o 6 6 2 272.32 278.09 12.55 o 8 6 2 464.40 478.12 22.74 o 10 6 2 175.07 195.97 12.87 o 12 6 2 137.73 116.43 14.15 o 14 6 2 2.74 2.38 15.32 o 16 6 2 0.51 8.72 17.44 o -13 7 2 1240.05 1239.29 43.79 o -11 7 2 1241.72 1252.24 56.80 o -9 7 2 1248.55 1219.00 41.19 o -7 7 2 237.50 227.05 22.14 o -5 7 2 293.96 303.51 15.76 o -3 7 2 1158.26 1140.32 26.20 o -1 7 2 1027.46 1053.29 40.08 o 1 7 2 1944.07 1877.13 36.35 o 3 7 2 1753.42 1878.43 36.27 o 5 7 2 168.11 184.66 13.53 o 7 7 2 93.30 98.13 10.13 o 9 7 2 29.95 28.57 9.85 o 11 7 2 763.11 729.35 51.25 o 13 7 2 169.30 184.41 28.53 o -12 8 2 9.97 4.08 11.56 o -10 8 2 240.81 282.00 22.68 o -8 8 2 219.09 225.76 19.98 o -6 8 2 1266.11 1336.45 35.03 o -4 8 2 815.80 835.09 26.76 o -2 8 2 100.91 123.51 12.62 o 0 8 2 57.27 71.73 9.34 o 2 8 2 629.55 650.04 20.53 o 4 8 2 661.92 684.72 21.21 o 6 8 2 1.39 0.00 8.77 o 8 8 2 447.73 437.96 23.89 o 10 8 2 60.74 66.65 12.71 o -7 9 2 196.64 207.82 20.36 o -5 9 2 536.54 537.71 22.54 o -3 9 2 178.36 196.25 13.57 o -1 9 2 54.89 82.29 10.57 o 1 9 2 7.91 17.44 9.08 o 3 9 2 421.31 457.25 22.10 o 5 9 2 562.28 656.95 26.02 o 7 9 2 11.87 15.93 19.15 o -19 1 3 21.99 36.33 16.51 o -17 1 3 742.96 684.70 59.44 o -15 1 3 628.09 634.89 23.92 o -13 1 3 4.38 6.37 6.48 o -11 1 3 937.42 885.65 19.09 o -9 1 3 36.08 11.43 12.28 o -7 1 3 1424.70 1399.45 22.42 o -5 1 3 18494.18 19535.90 237.43 o -3 1 3 656.49 745.76 22.52 o -1 1 3 11699.93 13088.88 197.41 o 1 1 3 99837.53 98443.93 1086.68 o 3 1 3 14024.76 14732.21 322.98 o 5 1 3 2996.91 3371.06 49.89 o 7 1 3 6692.74 7040.90 99.78 o 9 1 3 7692.88 7917.15 144.77 o 11 1 3 13444.65 14307.20 254.71 o 13 1 3 615.71 567.99 23.12 o 15 1 3 59.90 63.51 11.89 o 17 1 3 853.95 766.51 29.98 o 19 1 3 914.55 923.61 35.47 o -20 2 3 9.40 15.53 12.98 o -18 2 3 41.69 35.76 14.10 o -16 2 3 15.57 4.80 8.69 o -14 2 3 2841.58 2779.49 54.47 o -12 2 3 1984.07 2009.79 54.91 o -10 2 3 614.85 698.54 16.39 o -8 2 3 796.67 728.15 12.55 o -6 2 3 4273.97 4397.62 68.08 o -4 2 3 1100.58 1109.11 34.01 o -2 2 3 1186.87 1151.01 26.29 o 0 2 3 9277.73 9534.56 107.60 o 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