#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:15:04 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180988 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/68/2206861.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_2206861_Fobs loop_ _publ_author_name 'Shi, Yao-Cheng' _publ_section_title ; Ethyl 3-(1-ferrocenylethylidene)carbazate ; _journal_coeditor_code BR6218 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2136 _journal_page_last m2138 _journal_volume 61 _journal_year 2005 _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 97.820 _cell_angle_gamma 90.000 _cell_length_a 36.7700 _cell_length_b 7.6040 _cell_length_c 10.3660 _exptl_crystal_F_000 1312.00 _reflns_d_resolution_high 0.8108 _cod_data_source_file br6218Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' S in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 323.24 _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 7438.20 4672.42 104.34 o 4 0 0 13536.12 8498.86 199.19 o 6 0 0 49625.68 45133.32 559.93 o 10 0 0 395.85 155.32 21.64 o 12 0 0 19992.10 15465.25 112.34 o 14 0 0 2472.22 2639.00 51.28 o 16 0 0 2154.91 1439.10 44.17 o 18 0 0 4660.22 4552.67 77.07 o 20 0 0 165.56 -27.27 27.27 o 22 0 0 8246.53 7616.43 110.86 o 24 0 0 223.37 62.84 45.94 o 26 0 0 3188.75 3400.49 87.44 o 28 0 0 4702.10 3648.89 96.34 o 30 0 0 381.87 283.37 24.31 o 32 0 0 390.71 362.81 27.27 o 34 0 0 2276.55 2300.79 88.93 o 36 0 0 1127.36 970.77 70.55 o 38 0 0 7.60 -41.50 41.50 o 40 0 0 349.01 410.54 39.42 o 42 0 0 721.05 916.22 70.25 o 44 0 0 90.76 3.56 53.06 o 1 1 0 1954.86 2237.35 28.16 o 3 1 0 284.41 500.94 14.82 o 5 1 0 7021.83 5821.92 51.28 o 7 1 0 3104.84 2854.79 40.91 o 9 1 0 3369.94 3109.41 47.13 o 11 1 0 167.15 99.00 10.67 o 13 1 0 644.77 601.73 26.97 o 15 1 0 525.79 487.31 25.79 o 17 1 0 63.59 136.35 13.64 o 19 1 0 2415.48 2515.39 61.36 o 21 1 0 24.82 -5.34 18.97 o 23 1 0 1.73 -11.86 18.97 o 25 1 0 15.56 38.83 24.90 o 27 1 0 3.18 -5.34 25.20 o 29 1 0 475.87 315.39 26.97 o 31 1 0 136.39 83.29 20.45 o 33 1 0 208.17 227.65 28.46 o 35 1 0 186.24 44.76 43.57 o 37 1 0 14.55 -8.00 33.79 o 39 1 0 24.55 51.28 35.27 o 41 1 0 21.99 38.83 42.68 o 43 1 0 0.39 -13.04 39.13 o 0 2 0 71425.59 66705.64 902.89 o 2 2 0 8015.30 10063.06 84.18 o 4 2 0 249.02 594.32 24.31 o 6 2 0 2878.14 3275.41 50.39 o 8 2 0 31241.44 28856.48 152.06 o 10 2 0 53.08 -12.45 12.45 o 12 2 0 11733.16 9116.30 97.82 o 14 2 0 16498.85 18070.76 145.54 o 16 2 0 7617.23 6699.91 94.85 o 18 2 0 5850.09 6204.30 96.34 o 20 2 0 7154.53 5857.79 99.60 o 22 2 0 10545.30 10933.63 139.02 o 24 2 0 51.83 12.75 31.12 o 26 2 0 4380.81 4584.68 102.86 o 28 2 0 3690.16 3661.34 95.74 o 30 2 0 277.24 270.04 24.31 o 32 2 0 124.52 121.83 27.86 o 34 2 0 2050.44 2145.76 88.04 o 36 2 0 678.11 737.19 60.17 o 38 2 0 3.74 -37.64 37.64 o 40 2 0 133.28 149.99 32.31 o 42 2 0 404.99 506.87 40.02 o 3 3 0 0.34 101.08 10.97 o 5 3 0 5691.22 5337.28 76.48 o 7 3 0 2101.68 2554.52 54.84 o 9 3 0 2815.62 3264.44 64.03 o 11 3 0 20.26 2.37 17.49 o 13 3 0 7166.26 7226.94 100.78 o 15 3 0 1139.84 738.37 38.83 o 17 3 0 147.73 106.41 16.30 o 19 3 0 56.79 8.30 26.68 o 21 3 0 4451.90 4436.77 95.74 o 23 3 0 1661.27 1430.21 59.58 o 25 3 0 232.26 222.91 20.16 o 27 3 0 1525.37 1528.92 66.40 o 29 3 0 273.40 228.54 23.12 o 31 3 0 299.09 243.65 31.12 o 33 3 0 720.11 752.90 58.99 o 35 3 0 24.84 50.09 33.79 o 37 3 0 207.17 188.82 33.50 o 39 3 0 17.42 63.73 28.16 o 41 3 0 40.53 7.11 50.39 o 0 4 0 11166.03 11562.92 132.50 o 2 4 0 6815.81 6080.69 97.82 o 4 4 0 7.01 13.64 13.64 o 6 4 0 21496.48 22207.55 179.04 o 8 4 0 15974.27 16864.34 157.40 o 10 4 0 1.14 17.79 25.20 o 12 4 0 3050.25 2652.04 70.55 o 14 4 0 14487.09 14811.36 162.14 o 16 4 0 4495.13 4119.90 92.19 o 18 4 0 842.11 788.17 50.39 o 20 4 0 3174.39 3022.56 83.29 o 22 4 0 2999.92 2992.92 86.26 o 24 4 0 96.93 59.58 20.16 o 26 4 0 445.72 404.61 30.23 o 28 4 0 563.83 1681.28 78.55 o 30 4 0 834.67 813.96 61.36 o 32 4 0 144.43 40.91 45.94 o 34 4 0 963.01 961.87 69.66 o 36 4 0 602.65 660.12 45.65 o 38 4 0 48.73 34.98 45.06 o 40 4 0 64.85 29.64 50.39 o 1 5 0 669.96 724.15 46.24 o 3 5 0 275.70 289.90 23.71 o 5 5 0 1198.27 1223.61 54.24 o 7 5 0 696.95 553.41 42.39 o 9 5 0 656.67 807.74 47.43 o 11 5 0 339.94 423.58 40.31 o 13 5 0 2134.55 1384.27 60.17 o 15 5 0 763.64 506.28 42.68 o 17 5 0 376.49 292.86 26.68 o 19 5 0 120.53 157.99 20.75 o 21 5 0 543.36 486.42 34.38 o 23 5 0 496.51 415.87 34.38 o 25 5 0 93.38 69.66 26.08 o 27 5 0 4.19 16.90 38.53 o 29 5 0 10.15 44.76 40.31 o 31 5 0 898.94 896.96 77.96 o 33 5 0 14.36 80.03 31.12 o 35 5 0 11.52 -6.22 45.35 o 37 5 0 71.92 115.60 33.79 o 0 6 0 721.91 688.28 53.06 o 2 6 0 1638.06 1283.78 66.69 o 4 6 0 7.86 48.02 34.09 o 6 6 0 1868.01 1813.48 72.33 o 8 6 0 730.75 706.66 52.17 o 10 6 0 37.97 45.06 34.68 o 12 6 0 4.71 -30.23 30.23 o 14 6 0 772.11 753.49 54.24 o 16 6 0 562.00 616.55 51.87 o 18 6 0 7.72 15.71 36.76 o 20 6 0 1170.50 1191.30 72.03 o 22 6 0 1611.41 1683.94 85.07 o 24 6 0 156.34 141.39 36.46 o 26 6 0 436.34 514.58 42.39 o 28 6 0 1504.60 1547.59 90.11 o 30 6 0 968.49 1156.91 83.89 o 32 6 0 88.53 58.10 48.61 o 34 6 0 534.97 702.51 53.06 o 1 7 0 120.15 144.65 30.83 o 3 7 0 54.37 50.09 42.68 o 5 7 0 149.38 167.18 32.01 o 7 7 0 1023.84 926.30 66.99 o 9 7 0 516.34 536.22 38.24 o 11 7 0 114.06 108.49 29.35 o 13 7 0 754.62 847.46 63.73 o 15 7 0 1686.58 1509.65 76.18 o 17 7 0 450.24 463.30 42.68 o 19 7 0 387.12 415.58 39.42 o 21 7 0 1379.56 1344.55 87.74 o 23 7 0 705.88 669.01 48.32 o 25 7 0 82.06 60.17 55.43 o 27 7 0 198.38 147.32 39.13 o 29 7 0 253.62 199.49 41.20 o 0 8 0 1109.64 1138.83 81.22 o 2 8 0 572.09 467.45 47.43 o 4 8 0 129.60 168.96 33.79 o 6 8 0 998.74 952.39 72.62 o 8 8 0 743.20 716.14 69.07 o 10 8 0 62.62 65.51 48.32 o 12 8 0 174.19 190.89 35.87 o 14 8 0 1030.48 965.43 77.96 o 16 8 0 483.86 543.33 43.87 o 18 8 0 0.29 10.67 44.76 o 20 8 0 273.60 287.52 40.61 o 22 8 0 398.16 434.55 43.87 o 1 9 0 1062.46 878.88 83.89 o 3 9 0 22.92 47.13 57.80 o 5 9 0 383.97 325.47 44.46 o 7 9 0 629.31 613.29 51.87 o 9 9 0 159.97 176.07 39.42 o 11 9 0 39.85 7.71 51.28 o -43 1 1 155.67 50.39 58.10 o -41 1 1 735.25 798.25 69.95 o -39 1 1 648.24 460.93 47.43 o -37 1 1 530.09 244.25 53.06 o -35 1 1 1188.01 967.50 56.32 o -33 1 1 2675.25 2847.38 92.48 o -31 1 1 184.12 -69.95 69.95 o -29 1 1 1594.07 1409.17 70.25 o -27 1 1 9539.23 8749.93 141.39 o -25 1 1 571.14 -84.18 84.18 o -23 1 1 1484.83 1044.28 51.87 o -21 1 1 2738.48 2787.21 69.95 o -19 1 1 7297.22 5888.32 91.30 o -17 1 1 15.86 -6.52 15.12 o -15 1 1 5439.04 3991.25 66.99 o -13 1 1 21128.82 23751.29 149.69 o -11 1 1 2063.04 1140.02 32.90 o -9 1 1 14187.05 12327.97 92.78 o -7 1 1 10358.26 8132.49 69.36 o -5 1 1 104483.04 91257.84 869.69 o -3 1 1 1801.34 1327.06 24.01 o -1 1 1 102794.98 89206.94 737.78 o 1 1 1 24820.71 30118.02 482.86 o 3 1 1 58132.07 56113.78 693.02 o 5 1 1 20556.74 19582.78 104.34 o 7 1 1 5962.73 6201.63 63.14 o 9 1 1 31611.51 31106.57 632.85 o 11 1 1 33.46 52.76 8.60 o 13 1 1 22064.89 17548.17 131.31 o 15 1 1 4589.34 4148.35 69.95 o 17 1 1 325.09 242.47 18.38 o 19 1 1 88.56 68.77 13.34 o 21 1 1 26422.56 23149.26 191.78 o 23 1 1 1061.04 758.53 48.32 o 25 1 1 83.87 65.21 16.90 o 27 1 1 2434.52 2346.73 76.77 o 29 1 1 3190.57 3110.89 89.22 o 31 1 1 1034.93 987.36 62.84 o 33 1 1 1768.19 1653.41 77.36 o 35 1 1 157.25 171.92 31.42 o 37 1 1 1281.48 1493.64 80.92 o 39 1 1 7.05 74.70 27.27 o 41 1 1 448.81 485.83 40.91 o 43 1 1 228.22 259.36 38.83 o -44 2 1 4.29 -40.61 43.87 o -42 2 1 60.70 -9.49 49.50 o -40 2 1 105.82 133.98 30.23 o -38 2 1 3.86 26.68 33.50 o -36 2 1 6.97 -35.57 35.57 o -34 2 1 356.87 398.38 34.09 o -32 2 1 257.86 213.42 27.86 o -30 2 1 117.51 109.38 20.16 o -28 2 1 1928.56 1845.19 72.03 o -26 2 1 524.65 648.56 46.54 o -24 2 1 21.18 52.17 16.01 o -22 2 1 896.71 907.04 45.94 o -20 2 1 124.78 53.36 14.23 o -18 2 1 3579.80 3736.33 75.59 o -16 2 1 1242.25 1095.56 41.79 o -14 2 1 616.13 390.38 28.46 o -12 2 1 3737.43 3224.13 60.17 o -10 2 1 1634.34 1275.78 36.76 o -8 2 1 1517.99 1457.19 37.35 o -6 2 1 2720.01 2408.09 44.76 o -4 2 1 144.69 267.37 18.08 o -2 2 1 6044.48 5773.61 64.32 o 0 2 1 51194.22 46346.38 3662.38 o 2 2 1 71328.09 70173.13 968.99 o 6 2 1 41.43 163.33 13.64 o 8 2 1 12629.21 12165.54 105.52 o 10 2 1 69.93 -7.11 12.15 o 14 2 1 233.60 262.33 23.12 o 16 2 1 2529.76 2277.96 58.10 o 18 2 1 3007.53 3335.28 73.51 o 20 2 1 32.29 28.75 27.57 o 22 2 1 483.67 540.66 40.02 o 24 2 1 17.98 -25.49 26.38 o 26 2 1 2.32 -24.01 24.31 o 28 2 1 36.50 -11.86 30.83 o 30 2 1 144.98 107.30 22.82 o 32 2 1 626.51 625.74 51.58 o 34 2 1 41.67 19.56 39.13 o 36 2 1 23.24 23.71 36.76 o 38 2 1 29.18 16.01 41.20 o 40 2 1 1.30 -35.87 35.87 o 42 2 1 17.25 7.41 31.12 o -41 3 1 358.27 452.92 40.61 o -39 3 1 240.97 294.05 35.57 o -37 3 1 85.70 51.58 42.39 o -35 3 1 550.78 642.93 59.28 o -33 3 1 288.33 332.28 34.68 o -31 3 1 39.49 38.83 24.01 o -29 3 1 104.40 62.25 21.05 o -27 3 1 2060.20 2188.45 78.85 o -25 3 1 1298.98 1128.46 60.17 o -23 3 1 1962.43 1771.39 67.29 o -21 3 1 5029.38 5127.12 102.86 o -19 3 1 10634.38 10459.66 135.17 o -17 3 1 1.13 0.00 23.12 o -15 3 1 15501.09 12990.76 139.91 o -13 3 1 21058.78 21179.28 168.66 o -11 3 1 7871.46 6972.02 95.45 o -9 3 1 7044.72 6724.22 91.00 o -7 3 1 12248.35 10641.66 109.08 o -5 3 1 18434.03 18203.55 138.43 o -3 3 1 628.46 487.90 25.49 o -1 3 1 8990.11 7941.30 89.81 o 1 3 1 501.88 754.08 33.79 o 3 3 1 19273.09 19600.86 149.39 o 5 3 1 2884.72 3016.63 61.95 o 7 3 1 23404.94 23847.32 168.07 o 9 3 1 4987.57 6083.07 88.93 o 11 3 1 704.63 490.57 31.42 o 13 3 1 11809.54 10327.75 123.01 o 15 3 1 15488.26 14427.79 149.69 o 17 3 1 892.71 974.62 45.65 o 19 3 1 744.66 867.61 47.13 o 21 3 1 9439.80 8488.78 131.31 o 23 3 1 1974.69 1907.15 68.77 o 25 3 1 5.51 13.04 29.35 o 27 3 1 984.62 1011.37 60.17 o 29 3 1 3060.80 3166.92 97.52 o 31 3 1 979.54 1268.07 68.18 o 33 3 1 475.47 393.05 40.31 o 35 3 1 809.85 796.77 67.58 o 37 3 1 850.28 1194.56 75.29 o 39 3 1 2.27 -9.49 37.64 o 41 3 1 135.94 186.15 36.46 o -40 4 1 34.89 -10.08 44.76 o -38 4 1 2.07 20.45 39.72 o -36 4 1 209.54 237.73 33.79 o -34 4 1 431.55 346.81 37.64 o -32 4 1 106.43 78.85 29.64 o -30 4 1 45.00 67.58 26.38 o -28 4 1 1686.31 1628.22 75.88 o -26 4 1 787.75 1128.46 63.14 o -24 4 1 148.54 136.94 20.45 o -22 4 1 631.70 662.49 49.21 o -20 4 1 336.97 322.50 25.79 o -18 4 1 1705.22 1815.85 66.99 o -16 4 1 1147.18 1207.60 53.95 o -14 4 1 1282.35 1111.86 52.17 o -12 4 1 508.60 429.51 36.46 o -10 4 1 1092.59 1030.05 45.65 o -8 4 1 682.11 747.86 36.76 o -6 4 1 1951.90 1780.58 53.95 o -4 4 1 412.72 420.62 30.83 o -2 4 1 596.70 534.14 34.98 o 0 4 1 15945.91 15342.11 119.75 o 2 4 1 760.77 584.83 39.72 o 4 4 1 627.40 460.63 37.35 o 6 4 1 1668.99 1557.37 56.91 o 8 4 1 5408.32 5395.38 96.04 o 10 4 1 1275.75 1261.25 50.39 o 12 4 1 2383.12 2669.53 71.44 o 14 4 1 20.91 22.23 27.86 o 16 4 1 49.37 -14.52 24.31 o 18 4 1 190.69 265.00 24.01 o 20 4 1 175.87 199.49 20.75 o 22 4 1 71.26 104.34 18.97 o 24 4 1 2.73 -12.45 26.38 o 26 4 1 348.65 334.95 31.12 o 28 4 1 9.22 53.65 34.98 o 30 4 1 292.20 268.85 33.20 o 32 4 1 208.74 190.30 35.27 o 34 4 1 64.27 53.36 34.09 o 36 4 1 180.39 190.60 36.16 o 38 4 1 2.75 47.43 45.65 o 40 4 1 33.17 3.85 49.21 o -37 5 1 21.12 32.61 52.76 o -35 5 1 1043.32 1221.24 81.51 o -33 5 1 707.52 645.00 49.80 o -31 5 1 44.19 48.91 44.17 o -29 5 1 575.57 679.68 60.17 o -27 5 1 1328.45 1381.90 74.70 o -25 5 1 1049.96 858.13 64.62 o -23 5 1 391.04 377.04 33.50 o -21 5 1 1919.85 1750.34 76.18 o -19 5 1 2326.21 2184.89 78.85 o -17 5 1 100.76 123.90 19.56 o -15 5 1 1206.85 1047.54 54.24 o -13 5 1 1466.81 1371.22 59.58 o -11 5 1 3406.44 3266.22 84.48 o -9 5 1 1679.13 1399.09 58.10 o -7 5 1 4966.61 4755.12 96.93 o -5 5 1 2502.09 2656.78 73.21 o -3 5 1 646.44 404.02 37.05 o -1 5 1 2481.17 1852.90 65.21 o 1 5 1 5706.77 5648.22 109.38 o 3 5 1 4402.69 4523.32 99.60 o 5 5 1 348.44 545.11 42.39 o 7 5 1 8775.42 8393.04 132.20 o 9 5 1 897.46 1077.48 52.76 o 11 5 1 250.19 130.72 16.90 o 13 5 1 1914.43 1828.89 68.18 o 15 5 1 5017.12 4967.95 109.97 o 17 5 1 774.83 837.08 55.73 o 19 5 1 1039.83 1132.61 62.84 o 21 5 1 2036.57 1951.31 80.33 o 23 5 1 1441.79 1512.91 74.10 o 25 5 1 72.64 99.00 29.05 o 27 5 1 701.75 790.25 61.36 o 29 5 1 2022.69 2357.70 98.11 o 31 5 1 421.52 421.21 41.50 o 33 5 1 40.10 10.37 43.57 o 35 5 1 755.64 833.82 75.59 o 37 5 1 419.84 513.39 46.54 o -34 6 1 281.17 202.45 47.43 o -32 6 1 135.35 67.29 49.80 o -30 6 1 13.61 67.29 43.87 o -28 6 1 469.85 478.12 45.35 o -26 6 1 857.73 847.75 64.92 o -24 6 1 4.46 -40.31 40.31 o -22 6 1 749.92 762.68 60.77 o -20 6 1 1876.51 1702.62 80.63 o -18 6 1 689.11 936.68 59.28 o -16 6 1 475.70 523.77 35.57 o -14 6 1 2069.14 1965.24 80.03 o -12 6 1 944.39 760.31 55.43 o -10 6 1 28.03 0.00 26.08 o -8 6 1 657.79 682.06 51.28 o -6 6 1 885.92 818.41 52.76 o -4 6 1 61.48 50.69 32.31 o -2 6 1 13.56 31.72 32.61 o 0 6 1 165.25 107.33 15.26 o 4 6 1 196.45 198.60 24.01 o 6 6 1 774.84 959.50 58.99 o 8 6 1 1467.61 1452.74 67.88 o 10 6 1 1.45 -24.60 32.01 o 12 6 1 101.68 75.88 21.34 o 14 6 1 1098.94 1218.57 69.95 o 16 6 1 1390.15 1110.97 67.58 o 18 6 1 7.19 26.68 36.16 o 20 6 1 504.67 475.16 36.46 o 22 6 1 758.62 779.58 65.21 o 24 6 1 53.34 30.83 43.28 o 26 6 1 17.93 0.00 36.46 o 30 6 1 414.29 385.05 42.39 o 32 6 1 2.70 18.67 46.83 o -29 7 1 407.91 460.93 48.32 o -27 7 1 540.37 594.91 46.83 o -25 7 1 111.53 13.93 37.94 o -23 7 1 18.31 43.28 40.02 o -21 7 1 585.39 488.20 42.68 o -19 7 1 678.09 699.54 69.07 o -17 7 1 6.74 20.75 37.35 o -15 7 1 61.99 -5.04 37.05 o -13 7 1 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