#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/15/2211599.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_2211599_Fobs loop_ _publ_author_name 'Zhou, Jing' 'Yan, Lin' 'Bi, Dong-Qin' 'Li, Ming-Xue' _publ_section_title ; Bis(ferrocenecarbaldehyde) (1,2-diphenylethane-1,2-diylidene)dihydrazone ; _journal_coeditor_code SG2080 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m3275 _journal_page_last m3276 _journal_volume 62 _journal_year 2006 _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 96.284 _cell_angle_gamma 90.000 _cell_length_a 12.0656 _cell_length_b 11.1873 _cell_length_c 22.4015 _exptl_crystal_F_000 1304.00 _reflns_d_resolution_high 0.8410 _[local]_cod_data_source_file sg2080Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' lmx in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 267.72 _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 3188.48 3005.62 146.44 o 3 0 0 13718.43 13873.62 420.55 o 4 0 0 8157.68 8034.12 215.19 o 5 0 0 2681.29 2833.99 65.15 o 6 0 0 63.58 52.69 10.53 o 7 0 0 11339.84 11699.98 225.35 o 8 0 0 50.58 54.83 18.29 o 9 0 0 1986.70 1932.06 59.42 o 10 0 0 1603.31 1605.30 57.76 o 11 0 0 2.08 0.00 32.33 o 12 0 0 810.36 1098.56 88.33 o 13 0 0 55.26 33.73 46.97 o 14 0 0 1394.25 1453.93 111.50 o 1 1 0 1439.49 1779.81 64.33 o 2 1 0 50409.50 56867.43 2363.39 o 3 1 0 1828.09 2035.19 81.13 o 4 1 0 6.47 14.72 4.84 o 5 1 0 10996.01 11785.96 243.07 o 6 1 0 305.01 354.01 12.94 o 7 1 0 5547.45 5653.80 119.92 o 8 1 0 45.03 51.71 11.75 o 9 1 0 2242.14 2076.27 43.29 o 10 1 0 84.47 69.81 17.88 o 11 1 0 955.96 1013.47 56.19 o 12 1 0 2223.78 2195.50 84.15 o 13 1 0 49.84 10.68 32.64 o 14 1 0 549.15 667.33 58.54 o 0 2 0 63686.70 64738.95 7388.80 o 1 2 0 606.73 663.88 11.32 o 2 2 0 3012.36 3643.47 106.26 o 3 2 0 10033.07 11372.00 504.70 o 4 2 0 227.12 224.07 19.14 o 5 2 0 383.95 450.10 19.72 o 6 2 0 216.14 220.73 10.89 o 7 2 0 13933.91 15305.49 354.60 o 8 2 0 112.26 116.87 13.80 o 9 2 0 1043.73 954.92 30.71 o 10 2 0 485.97 499.87 30.20 o 11 2 0 62.60 50.23 24.92 o 12 2 0 273.55 311.68 40.18 o 13 2 0 6.34 7.39 31.65 o 14 2 0 444.35 487.16 53.13 o 1 3 0 2484.36 2689.00 39.48 o 2 3 0 112.15 117.94 8.86 o 3 3 0 14.81 19.69 7.21 o 4 3 0 338.58 312.42 19.16 o 5 3 0 3704.29 3749.69 159.00 o 6 3 0 186.07 221.46 13.14 o 7 3 0 0.43 8.70 9.52 o 8 3 0 668.21 650.46 21.98 o 9 3 0 331.82 344.16 21.07 o 10 3 0 219.96 192.22 22.64 o 11 3 0 135.66 103.93 22.61 o 12 3 0 164.08 239.58 37.30 o 13 3 0 244.30 263.83 40.54 o 0 4 0 3700.93 3825.09 103.73 o 1 4 0 334.46 335.01 15.62 o 2 4 0 1880.00 2026.60 41.87 o 3 4 0 7.30 22.12 8.12 o 4 4 0 99.89 119.84 11.37 o 5 4 0 2.21 0.00 8.18 o 6 4 0 915.44 866.74 33.17 o 7 4 0 395.09 352.68 19.23 o 8 4 0 470.46 475.51 19.88 o 9 4 0 320.94 303.83 20.62 o 10 4 0 148.88 150.43 21.21 o 11 4 0 411.14 440.47 32.42 o 12 4 0 2.84 4.91 24.92 o 13 4 0 0.87 11.69 30.32 o 1 5 0 2628.81 2785.30 40.66 o 2 5 0 628.65 554.92 16.45 o 3 5 0 522.28 490.86 18.22 o 4 5 0 4074.29 4448.22 150.66 o 5 5 0 1058.51 1015.63 43.31 o 6 5 0 192.25 214.35 16.73 o 7 5 0 92.62 77.60 11.42 o 8 5 0 7.85 25.66 11.73 o 9 5 0 13.22 5.20 14.61 o 10 5 0 38.51 56.83 17.92 o 11 5 0 193.45 199.82 25.95 o 12 5 0 318.12 348.09 41.53 o 13 5 0 199.86 200.05 40.21 o 0 6 0 12873.50 12993.74 342.00 o 1 6 0 3018.04 3031.89 60.31 o 2 6 0 5055.81 5490.10 120.56 o 3 6 0 1339.87 1248.19 29.61 o 4 6 0 145.75 145.14 14.11 o 5 6 0 4.69 13.92 9.94 o 6 6 0 572.07 581.16 22.92 o 7 6 0 2693.92 2565.74 97.87 o 8 6 0 621.73 653.22 30.66 o 9 6 0 744.30 716.45 36.34 o 10 6 0 747.95 664.75 44.42 o 11 6 0 365.73 364.93 37.66 o 12 6 0 113.18 169.54 51.42 o 1 7 0 7.89 2.31 10.57 o 2 7 0 4840.13 5045.31 108.28 o 3 7 0 944.99 926.92 34.77 o 4 7 0 1413.74 1269.92 32.97 o 5 7 0 4853.75 4691.60 153.22 o 6 7 0 624.26 669.78 27.54 o 7 7 0 346.39 354.71 36.10 o 8 7 0 7.21 0.00 12.25 o 9 7 0 280.96 207.62 29.55 o 10 7 0 29.44 19.64 22.21 o 11 7 0 139.33 130.10 29.87 o 12 7 0 248.33 183.41 54.09 o 0 8 0 5420.15 4877.28 97.98 o 1 8 0 15.62 0.00 11.21 o 2 8 0 645.34 606.41 37.18 o 3 8 0 668.32 668.91 45.53 o 4 8 0 17.50 35.01 15.17 o 5 8 0 75.67 61.06 18.29 o 6 8 0 288.98 274.53 20.72 o 7 8 0 3543.92 3323.53 136.78 o 8 8 0 196.98 160.19 22.97 o 9 8 0 238.25 237.27 31.87 o 10 8 0 241.80 180.74 31.83 o 11 8 0 1.01 0.00 23.35 o 1 9 0 133.75 113.27 15.63 o 2 9 0 642.97 613.26 32.32 o 3 9 0 4.94 3.34 13.30 o 4 9 0 458.83 445.78 32.93 o 5 9 0 1590.51 1537.00 104.05 o 6 9 0 48.71 64.48 19.34 o 7 9 0 138.46 211.99 24.36 o 8 9 0 18.45 8.96 26.41 o 9 9 0 288.09 285.75 52.82 o 10 9 0 34.48 62.24 39.46 o 0 10 0 219.65 198.08 27.18 o 1 10 0 21.51 11.21 13.74 o 2 10 0 8.12 7.24 14.46 o 3 10 0 35.86 46.86 17.89 o 4 10 0 256.55 298.26 86.36 o 5 10 0 44.87 20.32 18.28 o 6 10 0 7.97 0.00 16.77 o 7 10 0 861.39 899.71 45.32 o 8 10 0 229.29 259.68 37.62 o 9 10 0 5.23 15.40 39.33 o 1 11 0 62.30 64.88 18.96 o 2 11 0 12.72 16.91 17.59 o 3 11 0 249.84 242.69 26.24 o 4 11 0 85.33 84.32 21.16 o 5 11 0 0.73 6.85 23.79 o 6 11 0 81.73 130.68 24.44 o 7 11 0 0.38 7.47 27.65 o 8 11 0 9.11 0.00 28.63 o 0 12 0 12.53 13.49 27.75 o 1 12 0 121.74 138.22 23.31 o 2 12 0 126.82 147.54 23.46 o 3 12 0 15.23 33.00 19.13 o 4 12 0 131.41 133.03 25.80 o 5 12 0 3.89 0.00 20.29 o 6 12 0 207.84 199.97 30.89 o 1 13 0 0.81 16.37 21.87 o 2 13 0 84.06 123.60 28.30 o 3 13 0 169.15 195.10 29.16 o -14 1 1 0.30 0.00 38.83 o -13 1 1 9.01 23.35 32.19 o -12 1 1 240.57 276.35 39.82 o -11 1 1 59.16 47.83 19.62 o -10 1 1 1.27 8.45 12.63 o -9 1 1 3.47 6.20 12.58 o -8 1 1 2115.75 1946.71 39.79 o -7 1 1 54.57 52.59 8.59 o -6 1 1 152.53 155.78 9.01 o -5 1 1 1758.70 1584.47 42.69 o -4 1 1 29.42 27.89 4.98 o -3 1 1 8505.52 9059.64 247.58 o -2 1 1 3870.45 4517.13 133.78 o -1 1 1 2883.22 3493.54 120.79 o 0 1 1 98.12 130.05 15.08 o 1 1 1 7840.56 8735.37 416.51 o 2 1 1 3.75 20.50 10.36 o 3 1 1 247.86 261.79 8.47 o 4 1 1 73.13 64.29 5.79 o 5 1 1 402.76 415.14 14.66 o 6 1 1 1131.48 1103.30 33.31 o 7 1 1 665.83 614.45 16.22 o 8 1 1 308.50 279.81 17.26 o 9 1 1 297.27 284.51 18.46 o 10 1 1 59.26 31.36 20.93 o 11 1 1 288.51 331.14 36.62 o 12 1 1 74.55 62.50 28.56 o 13 1 1 109.58 91.50 35.16 o 14 1 1 9.85 15.60 39.40 o -14 2 1 49.32 27.13 39.13 o -13 2 1 611.50 754.43 57.68 o -12 2 1 60.98 65.63 26.67 o -11 2 1 206.62 200.75 23.61 o -10 2 1 1056.17 1002.21 34.01 o -9 2 1 137.89 134.58 15.63 o -8 2 1 60.28 59.10 12.30 o -7 2 1 1124.00 1129.94 38.57 o -6 2 1 3075.39 2991.43 94.17 o -5 2 1 310.27 297.09 15.48 o -4 2 1 2377.34 2676.66 95.23 o -3 2 1 23.83 25.49 6.10 o -2 2 1 12140.66 14102.50 293.26 o -1 2 1 22636.67 25528.70 740.58 o 0 2 1 6706.33 7670.07 236.07 o 1 2 1 11134.38 13130.18 344.43 o 2 2 1 1011.39 1037.11 39.58 o 3 2 1 853.88 909.10 38.91 o 4 2 1 4700.55 4803.55 264.51 o 5 2 1 566.41 550.77 17.96 o 6 2 1 6362.72 6850.22 172.98 o 7 2 1 3217.85 3372.40 74.80 o 8 2 1 70.09 75.33 11.24 o 9 2 1 434.78 394.99 21.17 o 10 2 1 2.01 9.04 16.59 o 11 2 1 282.51 248.71 34.74 o 12 2 1 68.98 72.23 30.73 o 13 2 1 762.59 876.19 60.80 o 14 2 1 72.89 62.30 37.64 o -13 3 1 28.14 18.97 31.53 o -12 3 1 522.82 550.25 46.56 o -11 3 1 617.95 579.46 35.32 o -10 3 1 6.48 8.59 13.33 o -9 3 1 14.35 30.05 13.28 o -8 3 1 3567.68 3401.10 123.58 o -7 3 1 33.50 14.90 9.80 o -6 3 1 5465.64 5339.90 171.99 o -5 3 1 7713.35 8410.00 258.42 o -4 3 1 337.27 306.81 12.10 o -3 3 1 568.76 523.20 19.72 o -2 3 1 3913.98 4262.86 109.71 o -1 3 1 6034.37 6449.73 186.03 o 0 3 1 602.68 678.41 19.31 o 1 3 1 4602.94 4899.99 104.33 o 2 3 1 11599.88 12215.63 225.27 o 3 3 1 1100.51 1241.28 45.83 o 4 3 1 6124.60 6325.99 331.86 o 5 3 1 74.48 103.23 9.97 o 6 3 1 231.94 259.41 14.98 o 7 3 1 672.69 751.40 19.26 o 8 3 1 2377.37 2244.79 67.75 o 9 3 1 338.07 377.80 25.76 o 10 3 1 1.02 2.73 14.77 o 11 3 1 1585.41 1621.85 69.58 o 12 3 1 3.02 0.00 24.77 o 13 3 1 8.60 55.23 33.64 o -13 4 1 683.33 758.00 58.08 o -12 4 1 74.74 72.83 30.16 o -11 4 1 0.40 0.00 16.91 o -10 4 1 652.48 627.73 34.49 o -9 4 1 142.99 145.39 16.79 o -8 4 1 171.36 202.76 17.22 o -7 4 1 1496.14 1514.48 37.28 o -6 4 1 4073.47 3854.68 125.36 o -5 4 1 264.97 284.89 13.92 o -4 4 1 1156.33 1212.36 25.60 o -3 4 1 9815.58 10570.81 379.28 o -2 4 1 366.40 396.05 13.31 o -1 4 1 6102.84 6419.04 120.98 o 0 4 1 2303.41 2169.59 35.48 o 1 4 1 3400.13 3490.02 52.61 o 2 4 1 3749.82 3673.85 57.41 o 3 4 1 2356.19 2274.19 33.33 o 4 4 1 4651.85 4456.06 190.59 o 5 4 1 233.48 211.63 13.76 o 6 4 1 6734.83 6922.34 283.11 o 7 4 1 2309.23 2300.17 76.31 o 8 4 1 0.10 0.00 10.34 o 9 4 1 1043.63 959.98 60.90 o 10 4 1 362.89 321.09 26.47 o 11 4 1 572.56 569.49 44.86 o 12 4 1 25.39 0.00 25.95 o 13 4 1 1065.49 1212.14 70.00 o -13 5 1 18.67 23.03 32.80 o -12 5 1 566.33 574.66 38.44 o -11 5 1 299.28 296.07 28.57 o -10 5 1 20.75 13.16 17.18 o -9 5 1 140.56 131.78 16.90 o -8 5 1 1093.93 1060.09 33.76 o -7 5 1 0.74 8.42 10.05 o -6 5 1 173.40 161.01 14.03 o -5 5 1 5637.96 5279.50 166.51 o -4 5 1 235.84 216.54 13.08 o -3 5 1 663.62 789.99 20.19 o -2 5 1 1098.22 1210.55 27.70 o -1 5 1 8863.71 8978.24 175.02 o 0 5 1 171.39 183.94 14.53 o 1 5 1 21.65 51.02 11.32 o 2 5 1 1336.57 1268.49 25.77 o 3 5 1 1765.29 1930.36 34.68 o 4 5 1 3200.92 2784.33 79.46 o 5 5 1 63.33 63.07 11.52 o 6 5 1 586.12 500.99 27.35 o 7 5 1 376.51 368.47 18.36 o 8 5 1 775.70 760.29 46.00 o 9 5 1 641.08 579.52 32.31 o 10 5 1 173.04 204.41 23.61 o 11 5 1 1671.27 1734.55 72.76 o 12 5 1 0.76 0.00 26.82 o 13 5 1 18.37 15.23 32.51 o -12 6 1 0.77 7.66 25.81 o -11 6 1 15.90 6.90 37.36 o -10 6 1 103.81 96.01 24.50 o -9 6 1 187.60 199.91 30.20 o -8 6 1 11.02 13.31 12.54 o -7 6 1 6.68 10.13 11.23 o -6 6 1 2138.46 1975.94 55.32 o -5 6 1 311.88 287.71 15.73 o -4 6 1 0.23 0.00 8.69 o -3 6 1 1402.78 1327.02 27.64 o -2 6 1 260.18 280.01 17.41 o -1 6 1 4925.23 5258.40 132.33 o 0 6 1 98.77 72.70 11.63 o 1 6 1 5020.81 5253.87 121.20 o 2 6 1 288.39 311.68 15.77 o 3 6 1 481.16 432.99 21.70 o 4 6 1 1427.88 1376.72 32.03 o 5 6 1 207.00 188.46 15.57 o 6 6 1 4296.64 4091.01 217.16 o 7 6 1 117.45 123.31 13.89 o 8 6 1 345.91 318.75 21.85 o 9 6 1 719.00 719.71 36.11 o 10 6 1 89.26 88.21 20.98 o 11 6 1 108.51 96.83 26.40 o 12 6 1 0.93 0.00 38.82 o -12 7 1 44.31 44.23 31.18 o -11 7 1 58.64 52.07 25.62 o -10 7 1 116.99 70.34 25.35 o -9 7 1 685.25 686.13 44.91 o -8 7 1 549.93 521.39 28.01 o -7 7 1 44.72 38.87 13.71 o -6 7 1 1022.01 984.55 55.17 o -5 7 1 308.01 290.72 25.89 o -4 7 1 807.21 746.15 26.25 o -3 7 1 1492.51 1518.09 43.28 o -2 7 1 252.05 274.62 19.10 o -1 7 1 59.78 32.72 11.82 o 0 7 1 1103.70 1022.52 30.39 o 1 7 1 38.67 35.95 11.39 o 2 7 1 23.02 42.86 16.45 o 3 7 1 1497.48 1568.12 35.72 o 4 7 1 20.88 7.47 10.61 o 5 7 1 7.13 2.95 13.20 o 6 7 1 292.15 296.20 20.05 o 7 7 1 90.55 69.74 14.93 o 8 7 1 54.82 42.20 17.20 o 9 7 1 3.14 0.00 18.74 o 10 7 1 32.03 27.23 22.69 o 11 7 1 59.90 68.66 27.13 o 12 7 1 20.65 5.60 43.40 o -11 8 1 371.52 346.54 40.99 o -10 8 1 139.36 100.98 28.19 o -9 8 1 134.23 181.25 29.97 o -8 8 1 132.51 167.21 19.74 o -7 8 1 344.22 286.89 22.82 o -6 8 1 1070.91 1032.59 46.85 o -5 8 1 116.62 72.99 14.95 o -4 8 1 92.31 120.99 18.58 o -3 8 1 416.58 390.50 26.24 o -2 8 1 1211.00 1095.74 34.56 o -1 8 1 2.81 0.00 11.89 o 0 8 1 131.13 128.09 15.81 o 1 8 1 77.62 75.14 16.56 o 2 8 1 93.48 63.21 17.57 o 3 8 1 128.60 139.10 18.51 o 4 8 1 352.22 364.90 25.87 o 5 8 1 15.17 7.69 14.70 o 6 8 1 352.16 403.65 35.06 o 7 8 1 600.45 599.03 32.83 o 8 8 1 68.16 98.47 20.40 o 9 8 1 93.43 81.83 27.56 o 10 8 1 39.11 43.56 25.23 o 11 8 1 6.95 0.00 28.07 o -10 9 1 100.07 70.00 39.71 o -9 9 1 146.93 173.10 45.18 o -8 9 1 61.88 95.02 22.24 o -7 9 1 28.65 11.08 17.53 o -6 9 1 265.96 282.50 38.78 o -5 9 1 247.11 245.94 25.15 o -4 9 1 292.72 241.00 24.56 o -3 9 1 0.53 0.00 14.05 o -2 9 1 125.88 107.41 16.87 o -1 9 1 407.60 392.99 23.53 o 0 9 1 259.78 276.20 20.47 o 1 9 1 968.29 889.63 38.93 o 2 9 1 1034.78 936.13 39.11 o 3 9 1 803.22 652.56 34.10 o 4 9 1 131.57 130.43 20.26 o 5 9 1 569.84 663.22 35.91 o 6 9 1 0.13 8.67 16.72 o 7 9 1 31.09 5.79 22.50 o 8 9 1 298.09 327.07 38.28 o 9 9 1 432.81 476.41 62.50 o 10 9 1 128.89 178.07 47.73 o -9 10 1 53.97 86.93 43.66 o -8 10 1 150.32 119.66 31.84 o -7 10 1 43.77 62.04 21.36 o -6 10 1 171.82 191.11 26.08 o -5 10 1 334.89 291.60 27.72 o -4 10 1 966.28 889.24 50.84 o -3 10 1 1580.21 1575.73 79.87 o -2 10 1 276.95 283.64 25.44 o -1 10 1 220.42 214.52 20.33 o 0 10 1 385.80 390.02 28.81 o 1 10 1 0.12 0.79 14.41 o 2 10 1 77.11 69.16 17.64 o 3 10 1 122.51 123.79 20.63 o 4 10 1 27.09 42.74 18.75 o 5 10 1 206.47 198.35 24.60 o 6 10 1 302.47 334.37 45.51 o 7 10 1 117.45 112.55 29.51 o 8 10 1 69.71 92.69 34.49 o 9 10 1 7.61 6.36 38.06 o -8 11 1 232.14 239.65 39.20 o -7 11 1 68.38 58.14 23.09 o -6 11 1 77.13 89.78 24.22 o -5 11 1 134.40 142.41 24.55 o -4 11 1 0.71 0.00 15.94 o -3 11 1 6.34 3.33 16.74 o -2 11 1 53.00 52.11 18.27 o -1 11 1 170.23 169.04 23.02 o 0 11 1 16.12 6.72 16.62 o 1 11 1 745.57 678.87 38.13 o 2 11 1 436.98 412.85 31.46 o 3 11 1 148.97 133.76 23.24 o 4 11 1 366.08 367.77 44.74 o 5 11 1 21.49 5.69 19.62 o 6 11 1 39.86 30.81 28.18 o 7 11 1 10.12 7.66 27.37 o -6 12 1 236.36 264.69 41.18 o -5 12 1 1.03 0.00 20.86 o -4 12 1 52.20 61.27 20.57 o -3 12 1 95.50 125.91 23.85 o -2 12 1 7.30 31.37 24.76 o -1 12 1 138.67 116.10 27.31 o 0 12 1 64.04 41.59 20.01 o 1 12 1 0.17 18.26 17.17 o 2 12 1 5.04 10.17 17.10 o 3 12 1 219.65 211.24 27.09 o 4 12 1 321.88 338.35 33.09 o 5 12 1 136.50 150.68 27.80 o 6 12 1 408.68 399.82 47.41 o -3 13 1 50.76 69.03 27.26 o -2 13 1 3.68 21.27 23.14 o -1 13 1 92.19 120.27 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