#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/35/2233511.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_2233511_Fobs loop_ _publ_author_name 'Wang, Ying-Chun' _publ_section_title ; Allyl(ferrocenylmethyl)dimethylammonium perchlorate ; _journal_coeditor_code HY2506 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m180 _journal_volume 68 _journal_year 2012 _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 123.840 _cell_angle_gamma 90.000 _cell_length_a 15.1650 _cell_length_b 10.8580 _cell_length_c 25.9760 _exptl_crystal_F_000 1599.75 _reflns_d_resolution_high 0.7700 _[local]_cod_data_source_file hy2506Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in P2(1)/n P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 591.12 _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 2 0 0 32550.89 30982.90 452.76 o 3 0 0 3123.90 3060.32 207.62 o 4 0 0 6729.06 7147.93 349.29 o 5 0 0 476.92 454.19 39.24 o 6 0 0 18782.09 18316.47 589.05 o 7 0 0 1755.54 1573.62 101.63 o 8 0 0 11148.10 9989.33 721.34 o 9 0 0 2299.97 2578.85 209.98 o 10 0 0 131.65 62.16 35.32 o 11 0 0 190.61 172.15 50.29 o 12 0 0 1484.79 1828.37 198.10 o 13 0 0 27.44 92.48 54.21 o 14 0 0 1.01 65.08 81.29 o 15 0 0 42.07 48.39 56.51 o 16 0 0 2.13 -21.40 54.28 o 2 1 0 4562.25 4089.47 156.76 o 3 1 0 3945.05 3960.13 139.17 o 4 1 0 7327.70 7566.14 295.76 o 5 1 0 1746.00 1858.24 56.79 o 6 1 0 116.33 158.72 12.45 o 7 1 0 34.89 29.09 8.64 o 8 1 0 14.00 4.77 14.98 o 9 1 0 1514.45 1639.41 99.39 o 10 1 0 131.35 197.23 33.69 o 11 1 0 108.36 105.28 33.75 o 12 1 0 335.41 424.09 53.69 o 13 1 0 356.03 344.44 55.71 o 14 1 0 14.61 52.12 38.86 o 15 1 0 27.40 40.73 35.63 o 16 1 0 11.61 13.79 55.65 o 0 2 0 5971.43 5382.27 261.64 o 1 2 0 54508.11 56113.10 1118.64 o 2 2 0 3570.76 3785.04 95.81 o 3 2 0 4273.74 4063.21 90.61 o 4 2 0 31.44 45.30 13.59 o 5 2 0 18177.32 18543.66 484.58 o 6 2 0 188.82 164.36 12.97 o 7 2 0 9493.72 9765.55 255.25 o 8 2 0 21.21 9.21 18.59 o 9 2 0 37.43 31.08 15.42 o 10 2 0 201.72 158.91 18.99 o 11 2 0 165.50 168.72 37.12 o 12 2 0 26.65 69.68 30.81 o 13 2 0 423.26 485.88 63.01 o 14 2 0 0.54 -3.96 25.93 o 15 2 0 24.32 2.24 35.76 o 16 2 0 0.02 43.53 45.59 o 1 3 0 1341.90 1221.49 42.77 o 2 3 0 567.46 651.74 19.76 o 3 3 0 609.27 626.39 22.40 o 4 3 0 27.68 50.36 11.18 o 5 3 0 93.88 108.14 10.54 o 6 3 0 4031.51 3814.28 106.92 o 7 3 0 10.58 32.17 14.14 o 8 3 0 119.35 86.59 23.41 o 9 3 0 10.30 -12.25 13.73 o 10 3 0 288.84 314.23 28.35 o 11 3 0 375.87 293.25 45.41 o 12 3 0 57.17 84.19 38.12 o 13 3 0 12.81 28.82 34.91 o 14 3 0 61.61 34.14 30.94 o 15 3 0 17.28 11.23 32.12 o 0 4 0 612.80 538.38 23.08 o 1 4 0 736.55 733.58 24.25 o 2 4 0 970.09 867.60 40.00 o 3 4 0 4058.37 4210.27 113.76 o 4 4 0 3985.84 4247.89 135.43 o 5 4 0 3075.07 2837.84 112.06 o 6 4 0 461.62 480.21 23.84 o 7 4 0 435.76 400.81 21.39 o 8 4 0 188.48 179.59 15.70 o 9 4 0 78.97 99.16 21.72 o 10 4 0 0.70 -6.70 18.27 o 11 4 0 14.97 29.51 26.35 o 12 4 0 195.30 247.33 50.27 o 13 4 0 104.77 97.84 39.93 o 14 4 0 1.23 24.39 37.58 o 15 4 0 19.11 75.46 43.02 o 1 5 0 17307.74 16457.21 442.80 o 2 5 0 157.08 157.09 22.32 o 3 5 0 1537.21 1537.16 46.71 o 4 5 0 113.90 128.98 15.12 o 5 5 0 1249.19 1479.35 64.02 o 6 5 0 196.24 176.19 19.21 o 7 5 0 3617.85 3202.31 253.19 o 8 5 0 70.03 91.22 17.52 o 9 5 0 583.59 545.54 43.56 o 10 5 0 425.31 381.58 38.18 o 11 5 0 205.77 211.99 31.52 o 12 5 0 8.33 45.84 35.25 o 13 5 0 1.65 1.37 29.74 o 14 5 0 2.21 35.97 34.80 o 15 5 0 22.39 44.29 42.08 o 0 6 0 10083.65 10515.99 422.58 o 1 6 0 999.99 867.67 29.52 o 2 6 0 4889.99 4550.42 150.55 o 3 6 0 1188.06 1214.40 62.10 o 4 6 0 849.24 991.37 40.89 o 5 6 0 591.80 590.34 32.31 o 6 6 0 507.57 401.26 33.91 o 7 6 0 4.57 89.79 39.74 o 8 6 0 836.89 851.07 50.18 o 9 6 0 97.70 131.92 31.06 o 10 6 0 179.00 180.82 32.13 o 11 6 0 334.25 354.04 45.29 o 12 6 0 47.91 61.80 34.70 o 13 6 0 12.02 -22.22 32.06 o 14 6 0 20.03 6.54 37.85 o 1 7 0 402.96 379.45 21.94 o 2 7 0 4699.52 4226.14 130.95 o 3 7 0 4.28 -9.51 9.51 o 4 7 0 3010.83 2937.28 150.36 o 5 7 0 653.11 619.38 34.68 o 6 7 0 1199.42 1350.53 66.91 o 7 7 0 63.34 39.77 23.12 o 8 7 0 148.51 112.04 22.09 o 9 7 0 3.71 45.36 21.15 o 10 7 0 32.77 40.36 29.75 o 11 7 0 137.10 168.74 43.29 o 12 7 0 149.25 97.75 44.43 o 13 7 0 54.48 42.03 43.65 o 14 7 0 42.54 7.28 38.37 o 0 8 0 613.33 609.83 83.75 o 1 8 0 9.55 36.77 17.21 o 2 8 0 14.95 141.07 21.01 o 3 8 0 134.95 150.22 29.21 o 4 8 0 45.02 94.22 30.04 o 5 8 0 553.50 484.07 41.73 o 6 8 0 0.71 23.20 19.76 o 7 8 0 487.92 422.11 47.79 o 8 8 0 52.38 98.35 46.46 o 9 8 0 15.57 29.68 28.82 o 10 8 0 7.86 32.53 28.09 o 11 8 0 0.13 64.41 67.66 o 12 8 0 21.90 -7.84 37.34 o 13 8 0 0.13 -3.03 38.74 o 1 9 0 24.87 21.53 15.51 o 2 9 0 1163.97 1126.86 64.57 o 3 9 0 130.05 171.62 25.64 o 4 9 0 442.08 474.09 38.77 o 5 9 0 527.72 568.21 52.62 o 6 9 0 1655.03 1698.15 102.64 o 7 9 0 2.20 34.94 26.46 o 8 9 0 10.59 45.82 24.80 o 9 9 0 59.30 14.80 28.45 o 10 9 0 0.33 -38.55 38.55 o 11 9 0 185.86 135.29 45.50 o 12 9 0 5.31 66.79 66.62 o 0 10 0 18.22 46.22 40.61 o 1 10 0 133.07 187.46 35.54 o 2 10 0 40.77 98.01 29.86 o 3 10 0 162.84 235.52 32.39 o 4 10 0 23.39 97.90 34.86 o 5 10 0 0.25 49.87 24.97 o 6 10 0 207.05 216.52 36.98 o 7 10 0 29.91 33.52 36.80 o 8 10 0 190.79 254.91 44.00 o 9 10 0 0.25 7.09 28.28 o 10 10 0 120.01 162.74 46.54 o 11 10 0 41.61 95.53 50.55 o 1 11 0 461.96 580.77 64.32 o 2 11 0 45.23 59.61 32.73 o 3 11 0 20.91 73.78 32.02 o 4 11 0 19.37 8.76 27.53 o 5 11 0 51.59 7.85 21.12 o 6 11 0 29.96 43.16 26.10 o 7 11 0 150.88 122.73 34.75 o 8 11 0 3.92 32.37 36.62 o 9 11 0 30.05 97.22 56.58 o 10 11 0 10.27 -0.64 39.37 o 0 12 0 24.25 24.31 39.20 o 1 12 0 66.52 20.45 30.04 o 2 12 0 84.10 24.66 37.05 o 3 12 0 440.00 534.57 69.65 o 4 12 0 13.97 15.60 31.52 o 5 12 0 224.40 218.31 55.03 o 6 12 0 7.59 16.20 32.41 o 7 12 0 1.18 47.03 34.66 o 8 12 0 0.05 -33.93 58.31 o 1 13 0 0.03 -2.25 32.10 o 2 13 0 58.36 56.98 46.71 o 3 13 0 8.42 26.67 46.38 o 4 13 0 63.23 135.51 50.54 o 5 13 0 1.21 30.53 38.59 o 6 13 0 189.39 69.36 46.28 o 0 14 0 28.53 -16.19 58.43 o 1 14 0 35.45 62.21 47.97 o -16 1 1 75.29 89.65 48.66 o -15 1 1 71.72 75.63 40.84 o -14 1 1 38.44 66.01 32.62 o -13 1 1 228.56 271.87 49.37 o -12 1 1 6.11 -11.42 26.35 o -11 1 1 0.50 40.32 28.84 o -10 1 1 45.19 85.19 14.65 o -9 1 1 189.92 210.29 18.64 o -8 1 1 4471.91 3930.43 223.53 o -7 1 1 3968.08 3761.70 90.59 o -6 1 1 1099.58 1185.14 29.76 o -5 1 1 794.63 641.62 35.00 o -4 1 1 10517.26 11279.46 239.76 o -3 1 1 11341.54 11308.39 594.20 o -2 1 1 11758.39 12825.83 192.67 o 2 1 1 50314.18 53669.14 849.50 o 3 1 1 465.81 533.34 19.14 o 4 1 1 6086.28 5697.49 214.26 o 5 1 1 1156.94 1287.14 44.83 o 6 1 1 204.35 215.06 23.58 o 7 1 1 786.75 715.72 29.67 o 8 1 1 321.28 327.15 34.51 o 9 1 1 2408.41 2534.44 146.07 o 10 1 1 1331.46 1400.21 101.23 o 11 1 1 113.41 91.83 28.53 o 12 1 1 158.50 168.96 37.66 o 13 1 1 79.10 83.55 34.01 o 14 1 1 152.06 208.30 54.99 o 15 1 1 34.61 92.50 48.36 o -16 2 1 22.54 95.27 69.00 o -15 2 1 25.46 -14.01 33.25 o -14 2 1 96.75 63.41 44.07 o -13 2 1 233.98 271.67 51.90 o -12 2 1 124.40 126.05 36.02 o -11 2 1 36.06 52.08 37.72 o -10 2 1 682.87 752.11 55.15 o -9 2 1 107.35 125.34 26.13 o -8 2 1 555.02 539.77 38.05 o -7 2 1 1682.35 1712.70 47.93 o -6 2 1 2742.42 2825.71 75.21 o -5 2 1 5436.95 5498.99 132.24 o -4 2 1 7090.14 7474.38 187.11 o -3 2 1 194.69 201.24 17.10 o -2 2 1 41339.51 42984.05 885.96 o -1 2 1 405.92 451.23 28.93 o 0 2 1 4313.69 4407.32 170.42 o 1 2 1 29241.31 28392.10 1509.18 o 2 2 1 1187.20 1223.52 36.84 o 3 2 1 567.57 513.56 16.96 o 4 2 1 13939.40 14753.60 353.20 o 5 2 1 0.10 -4.37 4.37 o 6 2 1 4691.45 4106.49 238.42 o 7 2 1 1596.71 1664.56 63.57 o 8 2 1 1046.23 1004.18 53.51 o 9 2 1 205.97 209.74 30.08 o 10 2 1 36.80 27.14 23.07 o 11 2 1 47.59 -7.82 23.76 o 12 2 1 41.00 158.28 35.68 o 13 2 1 35.37 24.85 27.13 o 14 2 1 85.44 86.98 55.37 o 15 2 1 36.75 4.60 35.02 o -16 3 1 17.73 11.98 38.07 o -15 3 1 44.94 18.06 32.43 o -14 3 1 5.19 -17.86 29.93 o -13 3 1 75.25 178.52 47.45 o -12 3 1 197.96 217.39 39.51 o -11 3 1 955.87 957.71 58.89 o -10 3 1 21.44 38.80 30.35 o -9 3 1 939.45 950.46 56.89 o -8 3 1 70.99 76.22 12.82 o -7 3 1 11.56 10.76 8.60 o -6 3 1 470.47 479.39 29.40 o -5 3 1 1870.22 1904.98 80.73 o -4 3 1 261.84 323.53 18.91 o -3 3 1 17718.86 18815.47 528.41 o -2 3 1 195.78 187.56 7.27 o -1 3 1 3991.72 4188.44 142.37 o 0 3 1 322.49 296.57 17.34 o 1 3 1 11093.08 11705.84 280.72 o 2 3 1 1.49 37.67 9.75 o 3 3 1 2267.77 2175.71 99.23 o 4 3 1 506.09 580.31 19.98 o 5 3 1 2398.27 2773.08 74.22 o 6 3 1 692.48 633.61 23.86 o 7 3 1 4694.85 4598.10 156.35 o 8 3 1 414.18 429.17 29.56 o 9 3 1 1399.29 1508.00 73.52 o 10 3 1 0.34 6.02 18.11 o 11 3 1 3.10 40.55 29.91 o 12 3 1 3.23 20.17 29.02 o 13 3 1 24.94 77.61 45.56 o 14 3 1 96.03 68.54 36.27 o 15 3 1 59.65 93.87 42.12 o -16 4 1 8.06 -13.21 46.01 o -15 4 1 100.35 68.88 39.59 o -14 4 1 39.01 16.81 30.98 o -13 4 1 9.68 28.46 27.89 o -12 4 1 21.44 7.52 22.40 o -11 4 1 46.63 34.67 19.30 o -10 4 1 55.29 52.31 18.64 o -9 4 1 169.94 199.47 19.86 o -8 4 1 1583.24 1615.10 76.97 o -7 4 1 2125.32 1960.53 68.13 o -6 4 1 238.32 293.18 24.72 o -5 4 1 1481.61 1439.84 55.57 o -4 4 1 446.30 375.72 18.41 o -3 4 1 3.51 7.65 10.11 o -2 4 1 496.07 514.15 39.07 o -1 4 1 1564.09 1287.68 63.70 o 0 4 1 2937.36 2731.10 59.93 o 1 4 1 9009.52 8783.44 205.53 o 2 4 1 189.68 169.07 12.09 o 3 4 1 7052.57 6408.88 175.49 o 4 4 1 2389.18 2132.45 95.72 o 5 4 1 2740.98 2839.71 88.81 o 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44.33 o 11 5 1 117.49 114.15 37.47 o 12 5 1 61.26 75.65 37.42 o 13 5 1 26.87 45.83 34.89 o 14 5 1 6.63 33.78 39.74 o -15 6 1 21.61 16.32 42.56 o -14 6 1 98.69 30.42 39.90 o -13 6 1 2.65 -12.27 37.19 o -12 6 1 196.13 257.25 49.58 o -11 6 1 92.87 37.78 23.58 o -10 6 1 68.07 52.19 24.42 o -9 6 1 1254.26 1139.43 67.18 o -8 6 1 6.82 58.43 39.00 o -7 6 1 146.56 100.44 22.82 o -6 6 1 1096.87 1248.92 57.43 o -5 6 1 1254.91 1231.09 49.90 o -4 6 1 2724.20 2506.04 88.44 o -3 6 1 3177.35 3062.48 108.11 o -2 6 1 939.85 956.46 70.27 o -1 6 1 2247.94 2300.94 70.00 o 0 6 1 1415.84 1367.10 67.82 o 1 6 1 421.97 486.50 19.86 o 2 6 1 153.86 133.74 14.33 o 3 6 1 3928.80 3757.49 120.66 o 4 6 1 53.96 62.16 19.42 o 5 6 1 362.23 426.21 29.61 o 6 6 1 191.25 291.25 35.34 o 7 6 1 115.36 156.76 23.71 o 8 6 1 384.21 361.43 30.36 o 9 6 1 0.97 10.68 20.26 o 10 6 1 6.85 -1.32 28.17 o 11 6 1 159.97 133.99 35.04 o 12 6 1 82.58 78.68 38.72 o 13 6 1 0.99 18.26 35.53 o 14 6 1 17.73 57.08 48.52 o -14 7 1 27.65 22.09 37.70 o -13 7 1 10.78 29.81 40.19 o -12 7 1 0.03 20.92 26.53 o -11 7 1 2.97 19.70 22.25 o -10 7 1 2.58 32.99 26.97 o -9 7 1 180.13 140.97 24.65 o -8 7 1 177.07 192.19 33.16 o -7 7 1 13.31 14.70 17.24 o -6 7 1 1122.55 1121.82 56.45 o -5 7 1 786.00 683.57 34.59 o -4 7 1 11.05 30.04 20.22 o -3 7 1 3.70 4.23 11.43 o -2 7 1 89.71 79.59 14.61 o -1 7 1 2494.07 2403.84 158.68 o 0 7 1 3665.88 3323.80 210.29 o 1 7 1 129.39 162.14 21.88 o 2 7 1 2396.24 2222.25 78.12 o 3 7 1 2632.90 2264.02 175.42 o 4 7 1 248.26 281.80 23.70 o 5 7 1 40.11 33.40 17.45 o 6 7 1 5.85 10.23 15.45 o 7 7 1 457.95 522.33 42.53 o 8 7 1 682.81 574.91 43.86 o 9 7 1 398.81 414.40 70.23 o 10 7 1 48.94 19.65 23.68 o 11 7 1 95.38 87.45 35.20 o 12 7 1 0.74 -11.09 37.91 o 13 7 1 12.19 12.84 41.33 o -13 8 1 88.66 138.49 57.96 o -12 8 1 60.66 67.49 37.24 o -11 8 1 144.01 79.15 34.56 o -10 8 1 848.34 833.03 81.33 o -9 8 1 131.68 155.30 29.56 o -8 8 1 1.73 53.42 21.96 o -7 8 1 22.16 -2.17 28.88 o -6 8 1 43.39 40.66 22.79 o -5 8 1 290.85 287.64 37.94 o -4 8 1 2445.82 2367.20 110.38 o -3 8 1 147.54 163.70 28.93 o -2 8 1 8648.10 8922.77 368.63 o -1 8 1 0.08 18.01 19.64 o 0 8 1 530.58 486.38 41.65 o 1 8 1 30.80 12.36 19.35 o 2 8 1 1028.56 950.13 60.82 o 3 8 1 2.03 -11.33 11.62 o 4 8 1 2831.97 2686.61 127.77 o 5 8 1 289.51 327.64 29.36 o 6 8 1 1166.74 1107.11 61.92 o 7 8 1 546.89 455.08 40.02 o 8 8 1 660.29 704.34 55.46 o 9 8 1 2.77 -35.69 35.69 o 10 8 1 56.77 39.57 31.02 o 11 8 1 0.78 41.19 34.64 o 12 8 1 57.43 44.73 46.84 o 13 8 1 54.34 48.71 50.94 o -12 9 1 5.93 29.53 37.55 o -11 9 1 2.65 36.13 36.52 o -10 9 1 14.64 -6.51 28.07 o -9 9 1 57.88 15.26 22.12 o -8 9 1 320.22 281.23 40.42 o -7 9 1 71.68 123.39 31.24 o -6 9 1 480.22 527.13 47.06 o -5 9 1 205.25 295.33 35.92 o -4 9 1 86.30 148.66 27.60 o -3 9 1 37.54 55.60 24.30 o -2 9 1 46.72 93.34 20.79 o -1 9 1 290.16 290.71 31.66 o 0 9 1 779.50 829.14 60.02 o 1 9 1 148.03 248.23 27.12 o 2 9 1 570.69 623.92 45.54 o 3 9 1 220.36 203.14 29.46 o 4 9 1 211.04 279.47 59.28 o 5 9 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