#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:00:39 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181133 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/12/2221235.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_2221235_Fobs loop_ _publ_author_name 'Cl\'ement, S\'ebastien' 'Guyard, Laurent' 'Knorr, Michael' 'Gessner, Viktoria H.' 'Strohmann, Carsten' _publ_section_title ; (2,2-Dichlorovinyl)ferrocene ; _journal_coeditor_code ZL2181 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m334 _journal_volume 65 _journal_year 2009 _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 108.477 _cell_angle_gamma 90.000 _cell_length_a 14.3399 _cell_length_b 7.4370 _cell_length_c 10.9325 _exptl_crystal_F_000 568.00 _reflns_d_resolution_high 0.8413 _cod_data_source_file zl2181Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' mk160307n in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 218.49 _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 9.86 0.61 4.50 o 2 0 0 3472.07 4062.91 81.48 o 3 0 0 47737.27 56188.76 474.51 o 4 0 0 208.39 181.28 30.57 o 5 0 0 44.08 59.29 28.49 o 6 0 0 2413.85 2789.60 122.17 o 7 0 0 1634.23 2545.61 129.02 o 8 0 0 3409.00 3817.12 169.26 o 9 0 0 517.28 453.38 74.18 o 10 0 0 657.90 841.45 98.96 o 11 0 0 4985.44 5923.11 252.87 o 12 0 0 22.75 107.44 64.68 o 13 0 0 384.96 494.29 96.49 o 14 0 0 2957.23 3638.47 237.42 o 15 0 0 0.59 15.62 84.07 o 16 0 0 29.04 21.52 95.08 o 1 1 0 2194.58 2030.22 143.66 o 2 1 0 680.72 670.51 22.36 o 3 1 0 3784.56 4014.23 354.22 o 4 1 0 3195.09 3878.77 169.59 o 5 1 0 2893.12 3692.93 199.63 o 6 1 0 533.45 571.57 42.36 o 7 1 0 507.88 565.86 46.76 o 8 1 0 1272.13 1703.18 81.12 o 9 1 0 186.95 195.88 41.24 o 10 1 0 90.16 112.48 40.99 o 11 1 0 0.05 -23.00 35.60 o 12 1 0 405.27 481.59 64.70 o 13 1 0 373.89 424.44 65.22 o 14 1 0 345.68 421.98 70.11 o 15 1 0 95.41 164.01 61.59 o 16 1 0 126.67 135.19 66.85 o 0 2 0 2660.33 3596.38 113.29 o 1 2 0 9.82 23.60 9.33 o 2 2 0 1483.94 1465.34 38.89 o 3 2 0 4385.44 4690.63 218.23 o 4 2 0 49.36 51.61 15.86 o 5 2 0 807.76 720.94 152.12 o 6 2 0 7764.11 9321.68 1053.14 o 7 2 0 17.88 29.95 24.83 o 8 2 0 1365.13 1396.58 73.55 o 9 2 0 3606.23 4145.31 130.21 o 10 2 0 558.86 576.65 60.17 o 11 2 0 1003.71 1159.34 84.91 o 12 2 0 585.22 653.76 72.49 o 13 2 0 91.43 152.34 53.33 o 14 2 0 1141.61 1349.45 116.77 o 15 2 0 43.08 51.04 55.48 o 1 3 0 645.99 719.51 67.46 o 2 3 0 414.12 471.27 24.06 o 3 3 0 24.72 18.87 12.54 o 4 3 0 0.52 5.98 16.63 o 5 3 0 1891.32 2132.97 59.88 o 6 3 0 432.50 444.62 32.77 o 7 3 0 123.82 127.31 26.80 o 8 3 0 335.18 385.14 45.34 o 9 3 0 492.52 617.05 57.97 o 10 3 0 212.25 209.52 46.22 o 11 3 0 266.77 338.73 56.79 o 12 3 0 0.72 5.05 43.22 o 13 3 0 358.37 498.10 71.69 o 14 3 0 105.87 173.53 62.16 o 15 3 0 8.96 -32.18 55.60 o 0 4 0 11173.65 15638.50 343.07 o 1 4 0 198.90 265.39 41.36 o 2 4 0 27.35 42.46 28.91 o 3 4 0 10217.76 13710.04 1361.14 o 4 4 0 229.41 284.55 48.52 o 5 4 0 596.80 548.80 49.00 o 6 4 0 3945.11 4212.10 334.30 o 7 4 0 67.78 99.15 28.01 o 8 4 0 2514.91 2692.22 82.39 o 9 4 0 253.16 258.69 53.97 o 10 4 0 381.98 507.05 50.13 o 11 4 0 2566.53 2952.36 106.37 o 12 4 0 38.99 53.49 42.02 o 13 4 0 23.10 114.67 48.74 o 14 4 0 1332.12 1590.46 101.80 o 1 5 0 692.20 772.22 77.83 o 2 5 0 102.50 146.39 42.41 o 3 5 0 109.72 99.30 30.68 o 4 5 0 833.86 857.69 52.94 o 5 5 0 2.91 -6.69 30.40 o 6 5 0 724.13 826.79 62.77 o 7 5 0 949.52 1059.60 72.38 o 8 5 0 99.11 97.05 44.96 o 9 5 0 29.41 54.51 44.79 o 10 5 0 160.60 187.69 56.08 o 11 5 0 169.75 173.87 62.60 o 12 5 0 37.47 49.23 61.03 o 13 5 0 48.84 47.54 67.21 o 0 6 0 939.01 1064.66 117.61 o 1 6 0 71.45 62.65 45.35 o 2 6 0 7.02 45.94 45.90 o 3 6 0 919.29 1095.96 128.97 o 4 6 0 0.51 14.95 67.71 o 5 6 0 149.78 205.67 82.10 o 6 6 0 397.55 421.35 92.27 o 7 6 0 82.59 120.71 71.03 o 8 6 0 635.88 599.76 104.07 o 9 6 0 224.07 222.75 87.72 o 10 6 0 23.34 53.27 85.98 o 11 6 0 658.25 524.01 122.22 o 1 7 0 184.18 232.03 60.04 o 2 7 0 294.28 310.35 66.90 o 3 7 0 8.24 7.75 71.14 o 4 7 0 682.96 932.15 138.41 o 5 7 0 145.00 172.07 88.06 o 6 7 0 21.72 53.05 79.52 o 7 7 0 1705.48 1881.28 178.98 o 8 7 0 34.12 24.95 87.21 o 9 7 0 159.37 206.80 107.22 o 0 8 0 332.37 297.83 97.05 o 1 8 0 0.23 -24.07 52.89 o 2 8 0 52.07 33.04 81.88 o 3 8 0 684.17 825.05 130.99 o 4 8 0 1.63 -3.48 88.67 o 5 8 0 651.57 757.95 135.04 o 6 8 0 303.40 437.02 110.87 o -16 1 1 245.78 312.47 72.35 o -15 1 1 969.66 842.80 91.99 o -14 1 1 13.72 154.08 76.76 o -13 1 1 124.12 182.00 54.53 o -12 1 1 3522.96 3626.33 146.41 o -11 1 1 40.65 115.13 43.63 o -10 1 1 1827.96 1729.97 91.68 o -9 1 1 3970.30 4203.60 128.52 o -8 1 1 1203.31 951.59 60.58 o -7 1 1 1014.67 938.26 125.45 o -6 1 1 4854.45 5067.24 251.33 o -5 1 1 2121.51 2046.76 61.26 o -4 1 1 1266.91 1162.93 40.89 o -3 1 1 7692.57 6893.83 72.31 o -2 1 1 9737.94 9699.88 317.53 o -1 1 1 21108.11 21926.21 136.09 o 0 1 1 3.06 6.16 6.21 o 1 1 1 5290.68 5584.49 234.47 o 2 1 1 17257.09 17004.73 133.99 o 3 1 1 385.56 361.52 22.05 o 4 1 1 670.09 550.88 32.19 o 5 1 1 7850.86 7677.16 133.79 o 6 1 1 1312.42 1085.02 58.52 o 7 1 1 175.52 165.44 47.15 o 8 1 1 4403.78 4604.80 138.54 o 9 1 1 1402.91 1706.19 117.50 o 10 1 1 172.10 191.47 46.58 o 11 1 1 2555.35 3178.67 140.79 o 12 1 1 539.33 503.37 72.08 o 13 1 1 1030.11 769.56 85.54 o 14 1 1 85.61 176.23 85.92 o 15 1 1 243.93 322.99 75.52 o -16 2 1 3.03 52.65 58.27 o -15 2 1 5.97 50.65 52.66 o -14 2 1 11.41 52.14 49.30 o -13 2 1 102.69 165.21 51.42 o -12 2 1 9.77 26.05 41.95 o -11 2 1 165.63 187.33 47.58 o -10 2 1 17.31 3.78 34.94 o -8 2 1 89.97 73.87 29.66 o -7 2 1 1954.48 1705.84 118.71 o -5 2 1 84.97 107.43 26.75 o -4 2 1 25.84 26.27 12.84 o -3 2 1 744.92 719.74 27.39 o -2 2 1 414.08 428.98 18.68 o -1 2 1 9795.13 10480.54 391.91 o 0 2 1 0.91 -2.46 7.07 o 1 2 1 374.37 394.32 26.13 o 2 2 1 424.34 430.57 20.33 o 3 2 1 70.83 65.09 14.08 o 4 2 1 856.59 748.87 38.44 o 5 2 1 1295.38 1050.43 85.84 o 7 2 1 190.91 218.58 41.84 o 8 2 1 875.76 810.04 63.32 o 9 2 1 3.94 34.49 36.42 o 10 2 1 11.70 56.27 41.97 o 11 2 1 153.30 170.17 50.56 o 12 2 1 339.72 277.87 62.03 o 13 2 1 20.82 -17.42 48.00 o 14 2 1 24.76 38.02 51.25 o 15 2 1 96.24 121.04 61.35 o -15 3 1 636.38 565.76 72.87 o -14 3 1 53.70 227.27 52.60 o -13 3 1 323.88 326.48 56.76 o -12 3 1 2347.31 1992.32 93.60 o -11 3 1 929.96 937.79 63.40 o -10 3 1 50.33 57.05 31.94 o -9 3 1 4393.25 3758.20 99.03 o -8 3 1 3026.14 2989.85 230.87 o -7 3 1 478.97 475.56 35.45 o -6 3 1 3769.44 4802.26 803.05 o -5 3 1 2345.69 2356.68 59.65 o -4 3 1 5138.69 4872.68 162.12 o -3 3 1 1040.99 1021.31 33.89 o -2 3 1 202.28 156.71 16.35 o -1 3 1 6029.32 5520.91 206.66 o 0 3 1 241.31 226.29 16.51 o 1 3 1 128.55 98.65 18.32 o 2 3 1 11834.79 9642.29 1778.50 o 3 3 1 968.93 1202.67 62.54 o 4 3 1 1431.13 1793.77 246.89 o 5 3 1 13220.06 12297.63 1380.47 o 6 3 1 827.23 754.02 91.32 o 7 3 1 1883.32 2471.09 93.90 o 8 3 1 1974.47 2858.90 109.28 o 9 3 1 137.41 132.88 44.04 o 10 3 1 694.17 824.82 74.74 o 12 3 1 79.21 235.64 62.44 o 13 3 1 647.53 545.12 79.29 o 14 3 1 25.19 174.48 73.61 o -14 4 1 8.46 19.13 48.85 o -13 4 1 568.85 539.70 63.35 o -12 4 1 11.53 50.62 41.21 o -11 4 1 21.67 45.38 38.91 o -10 4 1 1.39 52.36 33.01 o -9 4 1 5.25 40.44 28.86 o -8 4 1 34.16 44.89 28.04 o -7 4 1 1408.79 1564.95 60.89 o -6 4 1 85.12 88.15 26.44 o -5 4 1 1257.53 1154.32 46.62 o -4 4 1 1661.93 1658.39 50.10 o -3 4 1 120.75 108.63 18.53 o -2 4 1 4003.91 3642.70 72.12 o -1 4 1 2090.00 2261.17 93.56 o 0 4 1 504.61 512.70 50.32 o 1 4 1 62.70 57.89 36.84 o 2 4 1 108.30 115.65 23.71 o 3 4 1 1058.05 1100.04 56.11 o 5 4 1 69.43 90.25 22.31 o 6 4 1 1942.12 2038.41 251.64 o 7 4 1 6.56 21.13 27.57 o 8 4 1 0.36 -3.98 28.61 o 9 4 1 236.20 145.48 38.63 o 10 4 1 76.60 70.49 42.10 o 11 4 1 79.71 71.74 42.75 o 12 4 1 44.30 179.12 52.17 o 13 4 1 32.37 46.51 50.37 o -13 5 1 487.83 538.51 86.03 o -12 5 1 293.40 396.17 69.18 o -11 5 1 22.74 104.47 52.09 o -10 5 1 868.42 925.52 77.60 o -9 5 1 619.37 757.11 69.23 o -8 5 1 167.21 219.67 36.63 o -7 5 1 878.33 998.94 133.35 o -6 5 1 779.67 869.55 61.25 o -5 5 1 429.47 435.68 49.23 o -4 5 1 513.28 409.88 46.81 o -3 5 1 861.37 721.46 46.08 o -2 5 1 1314.90 1206.95 79.94 o -1 5 1 453.08 438.67 56.52 o 0 5 1 1621.63 1437.07 209.10 o 1 5 1 1776.60 1484.06 96.71 o 2 5 1 706.69 662.59 41.53 o 3 5 1 1.35 94.35 56.81 o 4 5 1 107.83 167.12 37.59 o 5 5 1 1293.42 1179.86 69.68 o 6 5 1 1268.99 1291.18 77.44 o 7 5 1 64.66 85.92 41.81 o 8 5 1 1546.57 1386.60 91.43 o 9 5 1 1923.26 2062.67 112.28 o 10 5 1 523.14 415.45 70.64 o 11 5 1 579.99 583.41 83.62 o 12 5 1 1090.26 1103.66 108.96 o -12 6 1 126.94 68.56 103.06 o -11 6 1 356.26 289.06 108.46 o -10 6 1 84.13 108.12 80.53 o -9 6 1 363.73 440.40 104.02 o -8 6 1 289.32 286.87 87.27 o -7 6 1 71.52 114.13 77.21 o -6 6 1 378.54 536.88 105.98 o -4 6 1 35.47 58.84 73.00 o -3 6 1 634.09 560.19 70.30 o -2 6 1 22.12 58.26 46.14 o -1 6 1 84.42 73.01 46.48 o 0 6 1 15.58 18.52 42.98 o 1 6 1 618.88 528.96 65.03 o 2 6 1 530.90 716.53 113.79 o 3 6 1 1.98 42.48 69.91 o 4 6 1 1669.39 1628.79 147.68 o 5 6 1 1482.47 1434.53 140.94 o 6 6 1 381.72 313.96 87.49 o 7 6 1 48.07 106.83 71.54 o 8 6 1 1074.84 934.46 127.17 o 9 6 1 355.60 301.60 100.87 o 10 6 1 69.71 58.72 96.54 o 11 6 1 154.89 126.44 118.06 o -10 7 1 57.13 37.26 102.05 o -9 7 1 743.60 560.76 120.99 o -8 7 1 154.43 235.74 102.61 o -7 7 1 207.58 195.28 92.72 o -6 7 1 953.86 910.80 137.90 o -5 7 1 638.73 757.11 126.55 o -4 7 1 1061.84 870.79 134.70 o -3 7 1 2.83 19.67 78.67 o -2 7 1 205.78 188.64 58.05 o -1 7 1 1643.30 1328.39 98.51 o 0 7 1 186.40 337.22 98.12 o 1 7 1 13.86 57.62 54.10 o 2 7 1 1572.97 1345.74 155.15 o 3 7 1 339.41 453.54 106.04 o 4 7 1 32.55 112.61 82.21 o 5 7 1 355.66 391.79 102.11 o 6 7 1 80.32 169.76 86.48 o 7 7 1 223.65 218.71 86.76 o 8 7 1 111.36 212.92 96.26 o 9 7 1 39.48 59.51 105.31 o -7 8 1 44.48 129.25 115.87 o -6 8 1 12.30 72.66 87.49 o -5 8 1 1208.37 949.07 144.08 o -4 8 1 202.12 249.05 101.82 o -3 8 1 68.36 187.07 86.03 o -2 8 1 888.21 823.23 90.36 o -1 8 1 267.73 295.97 68.10 o 0 8 1 404.24 310.71 69.34 o 1 8 1 390.34 516.20 110.93 o 2 8 1 179.52 163.64 98.56 o 3 8 1 467.59 459.95 111.04 o 5 8 1 17.07 27.48 86.82 o 6 8 1 420.94 470.91 123.85 o -16 0 2 119.84 115.14 87.61 o -15 0 2 326.17 234.11 87.49 o -14 0 2 237.07 271.59 89.46 o -13 0 2 2112.32 1793.61 161.95 o -12 0 2 295.59 281.31 80.30 o -11 0 2 703.51 628.48 92.50 o -10 0 2 4013.47 3481.97 179.60 o -9 0 2 3641.01 3527.55 168.53 o -8 0 2 1861.71 1988.27 118.79 o -7 0 2 6179.38 6170.14 188.25 o -6 0 2 9794.56 9833.85 219.10 o -5 0 2 1796.22 1762.42 85.75 o -4 0 2 3265.94 3086.36 55.13 o -3 0 2 17014.05 18093.75 259.90 o -2 0 2 5274.24 5283.90 125.09 o -1 0 2 101.63 107.67 21.35 o 0 0 2 9501.37 9712.69 170.33 o 1 0 2 23261.23 25821.43 308.56 o 2 0 2 2354.94 2449.57 83.17 o 3 0 2 4561.88 4663.18 121.83 o 4 0 2 1603.85 1396.04 74.57 o 5 0 2 637.25 675.63 61.53 o 6 0 2 1497.65 1337.99 92.78 o 7 0 2 357.61 309.63 58.67 o 8 0 2 20.47 -3.32 39.11 o 9 0 2 2747.63 2122.24 154.31 o 10 0 2 1941.34 1798.89 154.65 o 11 0 2 977.67 877.98 122.90 o 12 0 2 2071.92 1889.26 173.92 o 13 0 2 140.85 130.15 82.21 o 14 0 2 681.79 767.84 140.32 o 15 0 2 89.03 33.89 98.45 o -16 1 2 179.51 252.32 68.07 o -15 1 2 369.35 350.25 68.17 o -14 1 2 102.28 178.20 55.39 o -13 1 2 229.33 278.31 59.55 o -12 1 2 309.92 240.89 54.35 o -11 1 2 2.12 33.28 35.70 o -10 1 2 73.68 71.61 35.84 o -9 1 2 173.70 164.23 36.57 o -8 1 2 41.05 76.07 29.35 o -7 1 2 704.70 597.54 71.28 o -6 1 2 2968.77 2850.24 64.21 o -5 1 2 968.08 862.24 33.84 o -4 1 2 634.89 530.88 34.03 o -3 1 2 21.78 30.35 12.87 o -2 1 2 17341.92 17583.00 185.78 o -1 1 2 1386.66 1353.89 46.38 o 0 1 2 2094.74 2043.82 43.68 o 1 1 2 600.64 582.42 52.79 o 2 1 2 1192.04 1180.40 77.10 o 3 1 2 522.39 470.55 51.81 o 4 1 2 2630.70 2822.97 106.40 o 5 1 2 1545.09 1495.64 103.82 o 6 1 2 236.97 230.95 38.86 o 7 1 2 829.61 764.64 58.44 o 8 1 2 195.16 153.09 37.83 o 9 1 2 15.84 15.50 34.61 o 10 1 2 55.06 43.52 42.95 o 11 1 2 11.75 70.92 47.18 o 12 1 2 147.83 173.35 57.30 o 13 1 2 17.91 42.32 54.22 o 14 1 2 95.51 80.67 62.34 o 15 1 2 25.05 13.77 64.03 o -16 2 2 126.72 172.73 65.22 o -15 2 2 25.92 47.86 45.29 o -14 2 2 2135.64 2078.45 107.11 o -13 2 2 246.08 264.68 51.02 o -12 2 2 52.94 40.92 37.87 o -11 2 2 4125.79 3326.07 106.08 o -10 2 2 212.43 188.19 34.93 o -9 2 2 8.68 18.49 25.43 o -8 2 2 2907.04 2614.97 168.16 o -7 2 2 1520.19 1510.83 55.33 o -6 2 2 1702.83 1565.41 57.04 o -5 2 2 275.13 226.99 23.13 o -4 2 2 3429.78 3403.05 68.76 o -3 2 2 6502.23 6533.17 135.03 o -2 2 2 7486.59 7868.18 211.95 o -1 2 2 9774.56 10163.89 136.08 o 0 2 2 4964.10 4692.25 89.74 o 1 2 2 954.38 922.48 105.39 o 2 2 2 2549.95 2562.60 103.06 o 3 2 2 15022.93 16399.41 167.72 o 4 2 2 524.95 518.85 35.12 o 5 2 2 2084.68 2457.52 79.91 o 6 2 2 3091.87 3069.78 99.92 o 7 2 2 1523.01 1398.75 76.74 o 8 2 2 3373.81 2543.08 178.42 o 9 2 2 4.33 25.04 37.90 o 10 2 2 1816.62 1807.22 338.57 o 11 2 2 3018.76 2821.33 141.73 o 12 2 2 81.04 91.63 52.98 o 13 2 2 446.30 551.73 83.07 o 14 2 2 1370.23 1167.68 112.89 o -15 3 2 401.44 412.80 65.71 o -14 3 2 33.58 8.80 45.34 o -13 3 2 219.11 231.00 48.95 o -12 3 2 866.09 654.91 59.49 o -11 3 2 10.66 22.06 34.08 o -10 3 2 745.25 610.17 59.48 o -9 3 2 14.60 7.03 28.24 o -8 3 2 482.98 437.29 39.30 o -7 3 2 2035.08 1931.33 83.45 o -6 3 2 74.98 82.47 22.60 o -5 3 2 892.94 858.36 41.22 o -4 3 2 3905.46 3834.31 118.26 o -3 3 2 214.36 217.42 20.67 o -2 3 2 335.19 405.18 27.18 o -1 3 2 70.30 68.68 14.88 o 0 3 2 13.01 5.37 12.28 o 1 3 2 992.42 1056.81 31.19 o 2 3 2 13.37 3.34 12.36 o 3 3 2 647.44 570.00 32.99 o 4 3 2 3460.43 3835.51 90.24 o 5 3 2 48.69 56.38 24.68 o 6 3 2 908.92 808.38 56.87 o 7 3 2 3508.90 3365.25 166.00 o 8 3 2 36.67 63.29 39.85 o 9 3 2 299.08 313.83 56.83 o 10 3 2 1478.53 1256.82 94.35 o 11 3 2 285.14 289.40 62.54 o 12 3 2 207.35 146.19 61.47 o 13 3 2 49.83 -9.73 54.61 o 14 3 2 157.86 138.19 70.77 o -15 4 2 2.59 -3.87 52.58 o -14 4 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