#------------------------------------------------------------------------------ #$Date: 2011-10-06 14:27:20 +0300 (Thu, 06 Oct 2011) $ #$Revision: 27511 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/11/2231148.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_2231148_Fobs loop_ _publ_author_name 'Yang, Bao-Zhang' 'Xu, Chao' 'Duan, Tai-Ke' 'Chen, Qun' 'Zhang, Qian-Feng' _publ_section_title ; Ferrocenylphosphonic acid ; _journal_coeditor_code HY2442 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1087 _journal_volume 67 _journal_year 2011 _space_group_IT_number 148 _symmetry_space_group_name_Hall '-R 3' _symmetry_space_group_name_H-M 'R -3 :H' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 19.7329 _cell_length_b 19.7329 _cell_length_c 14.7338 _exptl_crystal_F_000 2448.00 _reflns_d_resolution_high 0.7706 _[local]_cod_data_source_file hy2442Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' R3bar in R-3' _shelx_refln_list_code 4 _shelx_f_calc_maximum 753.32 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+2/3, -z+2/3' 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 0 3 0 57927.05 63174.24 505.26 o -2 4 0 132050.52 138314.67 835.63 o -4 5 0 12344.39 12518.85 91.06 o -1 5 0 19946.64 22679.87 139.76 o -3 6 0 1058.78 931.13 24.37 o 0 6 0 2942.54 2915.77 38.97 o -5 7 0 9.51 19.41 10.59 o -2 7 0 5140.68 5174.42 60.91 o -7 8 0 394.78 438.57 19.94 o -4 8 0 521.38 537.26 22.12 o -1 8 0 554.68 678.54 22.16 o -6 9 0 104282.41 102453.64 553.19 o -3 9 0 20.58 51.94 14.92 o 0 9 0 9337.38 9826.10 86.73 o -8 10 0 1430.53 1516.51 36.20 o -5 10 0 6539.49 7622.01 89.60 o -2 10 0 93542.45 93750.16 508.48 o -10 11 0 26318.16 26281.95 192.13 o -7 11 0 63.88 54.83 17.47 o -4 11 0 5.34 -2.81 14.85 o -1 11 0 40.40 64.91 17.45 o -9 12 0 20928.18 20508.67 155.35 o -6 12 0 5643.79 5430.59 86.65 o -3 12 0 2824.62 2895.07 60.17 o 0 12 0 16842.36 16936.52 173.25 o -11 13 0 13965.20 14120.52 157.99 o -8 13 0 5862.79 5676.34 88.36 o -5 13 0 3.90 -16.69 17.02 o -2 13 0 5492.98 5422.90 81.36 o -13 14 0 9200.69 9033.09 155.23 o -10 14 0 28.69 48.22 28.56 o -7 14 0 19358.42 19132.11 192.53 o -4 14 0 109.12 121.00 22.94 o -1 14 0 2459.15 2363.57 68.88 o -12 15 0 10164.23 10939.77 174.43 o -9 15 0 468.17 354.30 33.83 o -6 15 0 4469.29 4452.54 77.85 o -3 15 0 2373.14 2187.45 72.30 o 0 15 0 44.70 -8.75 38.27 o -14 16 0 3582.42 3540.98 120.81 o -11 16 0 1699.11 1723.81 103.21 o -8 16 0 49.33 16.06 24.72 o -5 16 0 1009.08 1039.31 50.47 o -2 16 0 611.04 528.45 47.32 o -16 17 0 2830.53 2860.21 117.28 o -13 17 0 89.14 78.01 45.28 o -10 17 0 10648.89 9357.96 150.48 o -7 17 0 1465.91 1744.82 65.47 o -4 17 0 17.21 -29.23 29.23 o -1 17 0 3182.19 3149.51 121.22 o -15 18 0 46.31 14.49 44.64 o -12 18 0 3108.18 3003.26 105.65 o -9 18 0 4085.14 4112.25 98.45 o -6 18 0 2008.27 2056.63 98.60 o -3 18 0 3118.70 3116.81 107.19 o 0 18 0 265.81 188.34 56.98 o -17 19 0 296.27 312.72 62.88 o -14 19 0 70.05 58.69 49.53 o -11 19 0 9.32 62.92 37.83 o -8 19 0 3724.19 3521.40 92.40 o -5 19 0 3007.64 2657.14 91.52 o -2 19 0 170.87 182.22 51.10 o -19 20 0 716.34 713.91 84.21 o -16 20 0 2758.09 3223.69 137.96 o -13 20 0 183.13 139.83 52.85 o -10 20 0 536.72 478.43 72.34 o -7 20 0 289.47 244.64 42.03 o -4 20 0 9086.67 8778.21 222.90 o -1 20 0 703.92 763.34 82.62 o -18 21 0 11.97 32.13 57.44 o -15 21 0 3706.34 3828.80 155.50 o -12 21 0 289.24 326.67 55.42 o -9 21 0 2719.05 2961.29 122.64 o -6 21 0 1.80 -32.98 38.09 o -3 21 0 3735.24 4115.66 188.71 o 0 21 0 148.37 171.83 75.53 o -20 22 0 16.85 53.96 71.96 o -17 22 0 1330.72 1585.36 114.09 o -14 22 0 852.24 800.10 79.85 o -11 22 0 22.43 80.27 44.24 o -8 22 0 528.92 627.10 60.52 o -5 22 0 622.44 540.74 64.98 o -2 22 0 135.87 171.72 81.86 o -19 23 0 964.60 1092.08 120.51 o -16 23 0 0.03 -53.61 53.61 o -13 23 0 2244.28 2458.04 119.78 o -10 23 0 111.50 137.81 54.23 o -7 23 0 559.90 385.63 66.12 o -4 23 0 268.37 319.43 81.72 o -18 24 0 1302.35 1438.06 152.65 o -15 24 0 64.02 37.70 73.03 o -12 24 0 616.44 578.52 78.85 o -9 24 0 250.24 261.83 73.07 o -6 24 0 580.30 548.60 95.98 o -17 25 0 115.64 -38.68 84.16 o -14 25 0 12.91 -5.14 73.79 o -11 25 0 259.20 163.30 74.74 o -8 25 0 19.44 67.54 94.09 o -3 2 1 93774.09 99732.64 747.86 o -5 3 1 60656.79 62087.65 412.82 o -2 3 1 567495.38 596189.00 4451.26 o 1 3 1 65300.99 71182.57 410.24 o -4 4 1 8921.93 8427.14 77.10 o 2 4 1 111982.05 117005.10 660.21 o -9 5 1 102.51 61.44 14.50 o -6 5 1 66272.88 66296.46 442.84 o -3 5 1 22032.61 26044.96 172.36 o 0 5 1 879.53 1018.37 22.66 o 3 5 1 19287.13 18301.57 144.46 o -11 6 1 76825.29 77311.30 448.63 o -8 6 1 1168.05 1154.60 30.18 o -5 6 1 2502.66 2803.14 51.68 o -2 6 1 19811.77 21811.03 141.65 o 1 6 1 4910.40 4490.23 51.21 o 4 6 1 4716.58 4624.61 84.20 o -13 7 1 532.20 496.38 32.98 o -10 7 1 515.23 716.71 28.09 o -7 7 1 50454.24 49748.87 289.93 o -4 7 1 2101.19 2516.57 43.24 o -1 7 1 12100.93 12605.91 86.93 o 2 7 1 6347.41 6451.24 65.72 o 5 7 1 10337.53 10457.97 111.86 o -15 8 1 444.04 307.02 29.82 o -12 8 1 7339.01 6934.85 92.00 o -9 8 1 986.52 1019.53 28.48 o -6 8 1 4144.92 4552.86 59.68 o -3 8 1 35773.25 36092.13 215.47 o 0 8 1 7967.68 8171.64 73.26 o 3 8 1 8946.32 9662.53 104.14 o 6 8 1 8244.61 7920.22 109.71 o -17 9 1 47.23 68.31 28.27 o -14 9 1 142.50 58.54 20.77 o -11 9 1 1218.57 1082.57 32.79 o -8 9 1 37.49 64.56 13.61 o -5 9 1 1822.02 1738.84 33.27 o 1 9 1 73651.98 73270.88 382.28 o 4 9 1 30786.24 31003.21 331.95 o 7 9 1 145.02 89.61 28.14 o -19 10 1 3170.21 3077.85 90.74 o -16 10 1 11493.65 11275.45 131.28 o -13 10 1 339.05 265.33 28.29 o -10 10 1 16220.82 15244.27 121.92 o -7 10 1 6632.40 6692.67 73.56 o -4 10 1 6963.18 6276.93 73.25 o -1 10 1 172.65 162.69 16.05 o 2 10 1 247.59 236.23 23.78 o 5 10 1 12006.19 12474.91 153.07 o 8 10 1 3522.59 3528.85 128.90 o -21 11 1 885.66 1000.50 75.06 o -18 11 1 132.83 128.56 33.60 o -15 11 1 16.61 31.17 21.89 o -12 11 1 3323.13 3343.59 63.21 o -9 11 1 17333.59 16853.15 128.45 o -6 11 1 13710.08 13730.50 127.43 o -3 11 1 3291.91 3051.93 52.31 o 0 11 1 1903.10 2218.28 56.96 o 3 11 1 5311.61 5175.98 110.49 o 6 11 1 944.25 889.06 60.36 o 9 11 1 5184.02 5134.10 133.63 o -23 12 1 6.95 22.50 50.70 o -20 12 1 1778.00 1936.84 88.04 o -17 12 1 262.04 159.69 35.49 o -14 12 1 23.20 24.86 22.52 o -11 12 1 10146.21 9913.24 127.83 o -8 12 1 48791.25 48632.40 297.79 o -5 12 1 370.36 152.15 20.63 o -2 12 1 67.52 66.15 21.35 o 1 12 1 2305.53 2151.43 60.39 o 4 12 1 5902.65 5928.65 127.03 o 7 12 1 483.78 421.74 55.96 o 10 12 1 1470.48 1433.55 87.57 o -25 13 1 42.05 0.00 68.71 o -22 13 1 11.07 46.66 49.01 o -19 13 1 6585.46 6723.12 158.87 o -16 13 1 3295.20 3277.34 81.91 o -13 13 1 96.87 81.15 27.31 o -10 13 1 1969.55 2257.27 84.93 o -7 13 1 9495.59 9773.73 139.11 o -4 13 1 34284.09 34127.50 235.45 o -1 13 1 7009.27 6898.66 103.43 o 2 13 1 3449.06 3150.80 99.76 o 5 13 1 548.63 478.57 96.33 o 8 13 1 15.69 7.42 45.25 o 11 13 1 141.11 82.90 61.91 o -24 14 1 2.16 41.05 53.74 o -21 14 1 2896.18 2894.95 103.01 o -18 14 1 854.25 965.26 58.69 o -15 14 1 560.67 578.47 50.79 o -12 14 1 497.27 339.40 38.37 o -9 14 1 1409.24 1501.30 54.04 o -6 14 1 338.23 304.19 32.56 o -3 14 1 234.88 212.08 31.81 o 0 14 1 5384.31 5081.00 112.81 o 3 14 1 308.44 227.85 53.86 o 6 14 1 830.98 973.16 94.52 o 9 14 1 648.74 662.67 77.53 o -23 15 1 693.67 553.92 83.24 o -20 15 1 845.60 835.01 71.12 o -17 15 1 5255.04 5123.40 135.93 o -14 15 1 833.49 898.95 63.79 o -11 15 1 218.05 173.76 33.98 o -8 15 1 10839.10 11542.88 142.14 o -5 15 1 3073.40 3366.88 75.34 o -2 15 1 9357.29 9356.71 136.44 o 1 15 1 4893.92 5293.29 140.39 o 4 15 1 1228.20 1084.87 93.71 o 7 15 1 3666.57 4071.75 152.54 o 10 15 1 141.97 189.35 72.84 o -25 16 1 4.76 74.79 68.43 o -22 16 1 1109.50 1116.62 87.93 o -19 16 1 386.86 389.52 56.57 o -16 16 1 179.69 258.99 50.42 o -13 16 1 14318.63 14611.76 223.16 o -10 16 1 9275.05 8684.47 138.35 o -7 16 1 1747.73 1777.57 61.25 o -4 16 1 2211.50 2392.88 77.57 o -1 16 1 1685.81 1743.91 93.84 o 2 16 1 666.73 460.05 64.79 o 5 16 1 10.69 -1.07 51.39 o 8 16 1 1067.32 999.53 109.03 o -24 17 1 277.56 260.72 68.96 o -21 17 1 109.48 113.02 57.30 o -18 17 1 359.41 458.31 64.66 o -15 17 1 1557.95 1590.31 91.13 o -12 17 1 309.64 307.91 44.77 o -9 17 1 39.39 58.19 30.57 o -6 17 1 359.84 300.20 39.79 o -3 17 1 5868.54 5847.16 142.49 o 0 17 1 951.24 1017.34 82.07 o 3 17 1 1.71 13.36 53.71 o 6 17 1 18.86 54.39 73.33 o -23 18 1 347.28 400.15 104.42 o -20 18 1 153.00 139.72 59.70 o -17 18 1 3014.72 3268.00 134.76 o -14 18 1 2527.46 2847.47 114.40 o -11 18 1 1741.89 1783.66 83.52 o -8 18 1 151.67 133.76 33.67 o -5 18 1 6798.41 6561.81 124.11 o -2 18 1 3594.84 3634.17 131.44 o 1 18 1 4.33 -0.59 54.92 o 4 18 1 2.57 43.39 59.87 o -22 19 1 1905.58 1741.00 121.46 o -19 19 1 1882.86 1780.57 124.39 o -16 19 1 3691.95 3594.58 140.01 o -13 19 1 191.94 223.35 58.79 o -10 19 1 246.63 220.25 42.48 o -7 19 1 1284.74 1095.32 79.99 o -4 19 1 2792.77 2940.63 107.31 o -1 19 1 2869.48 3189.29 132.67 o 2 19 1 634.19 679.50 86.77 o 5 19 1 50.56 143.87 77.81 o -21 20 1 6.50 40.10 60.68 o -18 20 1 28.34 12.89 59.32 o -15 20 1 275.33 386.74 69.57 o -12 20 1 2520.78 2135.57 97.35 o -9 20 1 52.07 59.69 37.05 o -6 20 1 2243.59 2438.73 91.45 o -3 20 1 229.28 207.33 60.02 o 0 20 1 557.12 420.34 71.68 o 3 20 1 478.56 363.14 92.14 o -23 21 1 267.45 306.87 94.75 o -20 21 1 253.36 262.47 92.65 o -17 21 1 210.78 120.12 65.70 o -14 21 1 3849.67 3795.69 219.92 o -11 21 1 520.10 470.32 64.73 o -8 21 1 1374.05 1434.32 82.07 o -5 21 1 20.30 119.55 47.96 o -2 21 1 58.46 121.26 57.30 o 1 21 1 129.55 108.72 73.52 o -22 22 1 200.13 379.49 102.66 o -19 22 1 1779.31 1607.97 213.52 o -16 22 1 134.23 122.57 69.93 o -13 22 1 976.26 922.68 79.97 o -10 22 1 2749.31 2924.36 136.43 o -7 22 1 2380.56 2254.56 116.38 o -4 22 1 1.29 61.57 51.64 o -1 22 1 893.33 911.50 108.82 o -21 23 1 176.02 52.69 83.78 o -18 23 1 20.97 75.64 83.95 o -15 23 1 211.87 279.46 92.66 o -12 23 1 407.93 387.08 65.82 o -9 23 1 86.94 58.30 49.60 o -6 23 1 465.41 429.61 63.90 o -3 23 1 611.99 616.77 120.16 o -17 24 1 774.67 931.19 118.25 o -14 24 1 397.74 476.06 92.35 o -11 24 1 125.28 149.61 56.89 o -8 24 1 582.76 594.24 100.87 o -5 24 1 59.63 131.46 74.37 o -16 25 1 1169.29 1148.07 121.26 o -13 25 1 227.89 321.70 90.64 o -10 25 1 805.02 688.59 97.04 o 0 1 2 18721.07 20659.54 200.84 o -2 2 2 16687.95 17562.45 151.22 o 1 2 2 195722.16 213766.86 1583.18 o -4 3 2 222723.53 224270.22 1210.17 o -1 3 2 50778.04 51361.84 345.73 o -6 4 2 7173.30 7063.21 76.00 o -3 4 2 89038.05 89262.01 545.25 o -8 5 2 97455.24 99908.17 600.25 o -5 5 2 10045.76 9138.04 78.76 o -2 5 2 64214.97 63950.17 373.78 o 1 5 2 555.44 682.71 26.31 o 4 5 2 3004.42 3232.70 54.30 o -10 6 2 4004.68 3710.15 60.46 o -7 6 2 834.47 1047.24 33.52 o -4 6 2 59891.84 62204.91 357.53 o -1 6 2 4516.29 5497.62 65.61 o 2 6 2 109.91 175.10 16.12 o 5 6 2 16994.42 17619.95 147.61 o -12 7 2 4555.15 4640.11 76.26 o -9 7 2 5058.11 4898.08 61.02 o -3 7 2 9682.24 11119.46 87.32 o 0 7 2 76213.86 78417.44 396.69 o 3 7 2 34098.79 35455.77 227.06 o 6 7 2 1770.29 1761.33 55.42 o -14 8 2 2458.10 2503.70 65.29 o -11 8 2 177.79 217.67 20.07 o -8 8 2 2229.76 2203.07 40.26 o -5 8 2 1139.32 1348.75 33.20 o -2 8 2 17537.21 16908.91 123.59 o 1 8 2 10990.95 10191.27 81.21 o 4 8 2 32267.34 33132.74 229.22 o 7 8 2 5266.78 4998.65 121.07 o -16 9 2 80.51 131.22 26.90 o -13 9 2 23269.51 23095.66 200.82 o -10 9 2 5168.65 5084.66 64.24 o -7 9 2 20066.83 19826.44 139.58 o -4 9 2 39063.75 39171.93 240.66 o -1 9 2 216.78 70.51 15.18 o 2 9 2 2721.62 2880.23 53.35 o 5 9 2 42.29 77.78 23.74 o 8 9 2 13166.19 13528.40 166.54 o -18 10 2 6.26 27.59 29.25 o -15 10 2 746.22 735.40 42.15 o -12 10 2 4324.54 4197.47 84.21 o -9 10 2 17537.96 17221.55 131.37 o -6 10 2 6494.23 6114.00 67.96 o -3 10 2 37420.78 38758.75 238.45 o 0 10 2 125.75 171.96 17.38 o 3 10 2 1030.45 953.58 42.45 o 6 10 2 16.01 15.23 29.69 o 9 10 2 2540.98 2505.55 100.27 o -20 11 2 3910.08 4125.04 121.08 o -17 11 2 2944.82 3048.44 78.08 o -14 11 2 236.40 187.50 28.58 o -11 11 2 3270.57 3140.51 54.36 o -8 11 2 1994.89 1994.78 64.19 o -5 11 2 26308.30 25185.25 175.21 o -2 11 2 1933.55 1774.61 49.66 o 1 11 2 38.15 2.75 20.60 o 4 11 2 1044.23 1035.54 58.87 o 7 11 2 1711.39 1618.90 75.27 o 10 11 2 12.39 -22.61 42.44 o -22 12 2 1430.39 1658.15 100.16 o -19 12 2 3401.79 3545.53 107.49 o -16 12 2 1001.77 1001.88 59.19 o -13 12 2 5828.60 6176.73 103.33 o -10 12 2 842.89 939.41 41.60 o -7 12 2 3115.87 2823.98 66.86 o -4 12 2 693.54 861.30 36.88 o -1 12 2 60166.95 58866.75 362.47 o 2 12 2 6373.30 6101.53 133.84 o 5 12 2 1174.74 902.11 64.99 o 8 12 2 545.04 486.14 64.40 o 11 12 2 205.79 193.09 60.69 o -24 13 2 326.70 344.20 70.24 o -21 13 2 1710.78 1609.77 96.93 o -18 13 2 3282.54 3309.59 107.36 o -15 13 2 2033.29 1953.42 88.26 o -12 13 2 5057.03 4801.24 87.39 o -9 13 2 1360.26 1327.70 49.94 o -6 13 2 14.23 -0.15 19.15 o -3 13 2 0.71 -22.18 22.18 o 0 13 2 2308.90 2265.50 80.77 o 3 13 2 8792.94 8411.26 176.44 o 6 13 2 4021.06 4501.96 157.74 o 9 13 2 0.51 34.71 49.74 o 12 13 2 233.84 390.89 92.56 o -23 14 2 856.27 986.63 98.28 o -20 14 2 58.97 46.92 38.37 o -17 14 2 1258.16 1395.00 75.70 o -14 14 2 14779.96 14705.54 201.69 o -11 14 2 2382.76 2364.38 88.04 o -8 14 2 10.87 -2.35 23.63 o -5 14 2 10868.89 10651.12 131.56 o -2 14 2 4.74 -10.92 25.01 o 1 14 2 3272.44 3018.52 110.94 o 4 14 2 52.40 25.93 46.29 o 7 14 2 784.62 776.59 83.89 o 10 14 2 102.02 223.30 68.04 o -25 15 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