#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/68/2216898.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_2216898_Fobs loop_ _publ_author_name 'Xu, Ying' 'Chen, Chun-Ling' 'Zhou, Jing' 'Li, Ming-Xue' _publ_section_title ; N'-Ferrocenyl-2-hydroxybenzohydrazide ; _journal_coeditor_code BH2153 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m177 _journal_volume 64 _journal_year 2008 _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 121.704 _cell_angle_gamma 90.000 _cell_length_a 20.6801 _cell_length_b 9.9673 _cell_length_c 16.9408 _exptl_crystal_F_000 1504.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file bh2153Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 20427Am in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 315.19 _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 28506.49 32369.09 858.88 o 4 0 0 615.90 601.42 189.24 o 6 0 0 30150.28 29042.75 1718.38 o 8 0 0 28034.57 28748.02 1038.43 o 10 0 0 31426.55 31847.40 1238.47 o 12 0 0 36.11 0.00 350.98 o 14 0 0 26.29 0.00 471.07 o 16 0 0 1472.03 644.62 798.64 o 18 0 0 9296.10 11154.24 1807.18 o 20 0 0 123.04 361.44 1102.94 o 1 1 0 1087.88 1218.05 118.71 o 3 1 0 5844.21 5839.71 397.15 o 5 1 0 16.58 0.00 175.73 o 7 1 0 36.75 62.55 203.24 o 9 1 0 162.27 104.45 246.69 o 11 1 0 117.76 0.00 235.90 o 13 1 0 209.30 36.25 332.02 o 15 1 0 0.08 319.91 389.24 o 17 1 0 10.49 118.64 605.91 o 19 1 0 3.96 0.00 721.04 o 0 2 0 9314.21 7321.18 2110.93 o 2 2 0 81456.58 91839.98 2440.03 o 4 2 0 2104.67 2253.95 228.33 o 6 2 0 408.21 328.76 197.30 o 8 2 0 4703.26 4585.12 388.02 o 10 2 0 14135.65 13812.44 710.56 o 12 2 0 4281.06 4246.47 637.33 o 14 2 0 494.81 429.18 395.48 o 16 2 0 9038.23 8335.32 845.91 o 18 2 0 479.03 212.40 697.82 o 20 2 0 801.28 1120.81 878.25 o 1 3 0 69.64 53.77 104.90 o 3 3 0 22458.61 23953.39 578.82 o 5 3 0 1926.52 2197.97 288.25 o 7 3 0 7.55 0.00 223.67 o 9 3 0 3675.61 3833.25 401.67 o 11 3 0 182.72 0.00 358.54 o 13 3 0 428.81 62.41 440.41 o 15 3 0 1959.49 2280.88 690.02 o 17 3 0 578.95 1031.51 577.42 o 19 3 0 359.60 374.91 733.39 o 0 4 0 12491.31 12568.90 514.55 o 2 4 0 11330.86 11293.04 396.22 o 4 4 0 624.51 626.24 270.62 o 6 4 0 2489.71 2844.09 345.17 o 8 4 0 3923.45 3874.53 612.87 o 10 4 0 242.70 368.24 459.09 o 12 4 0 6482.67 5979.06 801.26 o 14 4 0 311.97 0.00 509.94 o 16 4 0 1007.70 934.83 657.00 o 18 4 0 4059.33 4196.86 1010.66 o 1 5 0 4256.40 4091.79 260.31 o 3 5 0 16120.47 16464.48 480.72 o 5 5 0 286.69 272.32 209.65 o 7 5 0 4381.34 4270.69 639.95 o 9 5 0 4931.29 3012.68 594.86 o 11 5 0 2350.24 1994.56 598.46 o 13 5 0 705.65 529.67 531.99 o 15 5 0 994.88 861.64 665.41 o 17 5 0 5.67 439.44 767.10 o 0 6 0 3601.57 3394.49 388.18 o 2 6 0 6294.04 6319.29 348.25 o 4 6 0 724.09 769.94 206.68 o 6 6 0 1425.65 1134.22 563.27 o 8 6 0 1225.38 1262.01 512.95 o 10 6 0 2352.74 2211.01 632.70 o 12 6 0 277.84 241.15 531.28 o 14 6 0 101.73 0.00 565.43 o 16 6 0 1430.98 1066.76 833.48 o 18 6 0 325.94 273.17 878.36 o 1 7 0 1321.33 1573.20 260.86 o 3 7 0 2350.73 2360.02 326.51 o 5 7 0 20.75 0.00 281.09 o 7 7 0 1253.41 1110.18 427.27 o 9 7 0 2483.19 2312.24 677.94 o 11 7 0 1196.83 1490.06 678.59 o 13 7 0 418.11 560.14 729.46 o 15 7 0 36.12 232.19 859.46 o 0 8 0 4826.68 5063.45 742.00 o 2 8 0 43.72 205.14 316.90 o 4 8 0 35.05 270.76 384.92 o 6 8 0 15.24 8.22 476.94 o 8 8 0 61.51 177.25 530.52 o 10 8 0 89.31 0.00 581.22 o 12 8 0 94.21 637.76 745.68 o 14 8 0 0.24 562.79 893.19 o 1 9 0 410.44 600.86 335.38 o 3 9 0 62.02 62.05 413.27 o 5 9 0 66.25 0.00 396.33 o 7 9 0 875.77 1459.11 681.22 o 9 9 0 1408.58 2149.16 797.91 o 11 9 0 2175.90 2141.55 885.27 o 13 9 0 56.48 0.00 913.72 o 0 10 0 142.20 56.16 559.39 o 2 10 0 6.29 0.00 466.00 o 4 10 0 0.27 0.00 524.04 o 6 10 0 89.35 0.00 681.70 o 8 10 0 33.14 0.00 693.66 o 10 10 0 17.62 0.00 803.63 o 1 11 0 1097.30 2103.83 948.76 o 3 11 0 54.06 0.00 615.15 o 5 11 0 502.66 629.38 685.26 o 7 11 0 793.82 615.49 873.99 o -21 1 1 941.13 674.48 864.33 o -19 1 1 2617.76 2854.47 885.14 o -17 1 1 451.89 749.30 595.18 o -15 1 1 6283.40 6073.36 668.24 o -13 1 1 2076.21 2203.15 349.23 o -11 1 1 582.30 693.30 260.01 o -9 1 1 17913.12 17299.06 925.59 o -7 1 1 10185.06 9381.94 841.06 o -5 1 1 1572.30 1398.57 206.02 o -3 1 1 21.76 18.90 108.81 o -1 1 1 303.88 322.36 61.69 o 1 1 1 70842.95 75237.24 1301.29 o 3 1 1 55030.23 59377.25 1972.69 o 5 1 1 10484.10 9759.61 496.03 o 7 1 1 83.31 54.70 216.75 o 9 1 1 16428.92 15525.81 848.51 o 11 1 1 15166.69 14669.28 854.51 o 13 1 1 3978.10 3788.83 539.31 o 15 1 1 2505.60 3492.67 794.04 o 17 1 1 334.76 261.61 642.07 o 19 1 1 3509.33 4579.45 1053.06 o -20 2 1 0.54 190.10 778.54 o -18 2 1 469.79 37.08 523.76 o -16 2 1 614.16 404.70 455.49 o -14 2 1 69.97 83.58 352.92 o -12 2 1 559.12 539.66 336.23 o -10 2 1 208.98 204.73 275.59 o -8 2 1 10108.48 9966.48 520.65 o -6 2 1 7191.52 7383.49 466.53 o -4 2 1 12161.67 12253.94 662.76 o -2 2 1 93.07 62.30 97.19 o 0 2 1 17955.58 15278.86 2731.15 o 2 2 1 42767.76 44364.51 1629.54 o 4 2 1 64903.08 66725.16 2775.98 o 6 2 1 657.98 813.91 221.33 o 8 2 1 2838.74 2826.52 341.66 o 10 2 1 50.14 109.72 363.28 o 12 2 1 4.45 138.23 424.81 o 14 2 1 4611.63 4753.91 623.60 o 16 2 1 751.05 597.78 507.83 o 18 2 1 506.45 260.46 726.92 o -19 3 1 8.70 0.00 553.30 o -17 3 1 751.23 1045.48 544.22 o -15 3 1 47.99 238.33 535.57 o -13 3 1 5736.32 5625.20 767.70 o -11 3 1 448.74 419.21 398.15 o -9 3 1 3784.15 3524.87 393.72 o -7 3 1 5946.24 6193.02 429.22 o -5 3 1 185.90 0.00 190.91 o -3 3 1 1345.38 876.19 242.53 o -1 3 1 488.33 448.27 117.98 o 1 3 1 218.73 240.31 123.48 o 3 3 1 4627.51 4005.02 292.03 o 5 3 1 8372.67 7766.77 632.58 o 7 3 1 6330.29 6583.59 813.54 o 9 3 1 6816.41 6455.38 917.57 o 11 3 1 803.02 1115.96 468.83 o 13 3 1 716.80 536.47 484.36 o 15 3 1 210.58 345.64 455.75 o 17 3 1 1035.55 1096.24 588.72 o 19 3 1 693.23 850.40 853.41 o -20 4 1 0.95 0.00 652.42 o -18 4 1 903.86 966.19 626.19 o -16 4 1 888.66 922.49 639.29 o -14 4 1 6104.49 5431.08 828.42 o -12 4 1 1607.78 1196.20 494.11 o -10 4 1 2550.69 3101.58 597.23 o -8 4 1 5755.87 5983.68 483.75 o -6 4 1 4437.31 4031.41 390.09 o -4 4 1 4775.07 4927.00 359.40 o -2 4 1 3126.84 3164.21 216.29 o 0 4 1 7127.22 6927.71 279.29 o 2 4 1 713.47 622.85 172.22 o 4 4 1 5541.66 4868.92 360.75 o 6 4 1 695.39 973.33 401.80 o 8 4 1 1383.63 1519.23 485.05 o 10 4 1 3695.44 3543.50 645.78 o 12 4 1 2338.66 2336.86 628.17 o 14 4 1 1105.32 1116.11 603.36 o 16 4 1 110.71 107.61 655.73 o 18 4 1 1.81 51.55 609.63 o -19 5 1 276.91 218.47 843.00 o -17 5 1 501.29 1580.60 802.41 o -15 5 1 1159.86 911.84 623.44 o -13 5 1 336.11 477.21 539.54 o -11 5 1 1566.26 1218.19 541.52 o -9 5 1 2158.84 2129.07 576.31 o -7 5 1 7780.19 7322.87 860.17 o -5 5 1 1032.32 926.81 271.40 o -3 5 1 82.56 147.19 151.03 o -1 5 1 2753.09 2532.34 202.61 o 1 5 1 314.39 521.70 170.67 o 3 5 1 23693.32 23552.31 646.14 o 5 5 1 1456.55 1527.89 308.19 o 7 5 1 3195.69 2868.03 598.18 o 9 5 1 2118.74 1820.29 531.75 o 11 5 1 1558.84 1550.66 585.53 o 13 5 1 1430.74 1992.81 675.39 o 15 5 1 7.51 0.00 661.47 o 17 5 1 593.53 480.05 845.61 o -18 6 1 2799.97 2491.53 984.76 o -16 6 1 3875.08 4614.77 997.58 o -14 6 1 457.03 591.37 616.19 o -12 6 1 385.08 84.69 527.44 o -10 6 1 3236.35 3505.55 721.32 o -8 6 1 1984.66 1831.17 542.71 o -6 6 1 8093.33 7535.28 429.21 o -4 6 1 6215.88 6301.15 358.91 o -2 6 1 5.95 0.00 146.81 o 0 6 1 25720.83 25097.38 621.90 o 2 6 1 5956.75 6089.97 397.46 o 4 6 1 7948.13 7696.27 442.65 o 6 6 1 913.78 385.93 448.65 o 8 6 1 772.44 513.06 466.38 o 10 6 1 2587.17 3190.77 698.40 o 12 6 1 2851.95 3383.07 796.77 o 14 6 1 2856.72 2628.03 850.36 o 16 6 1 27.54 0.00 768.37 o -17 7 1 603.95 75.39 890.27 o -15 7 1 129.89 289.15 741.12 o -13 7 1 56.67 0.00 580.93 o -11 7 1 262.01 132.40 536.04 o -9 7 1 795.20 634.79 566.38 o -7 7 1 49.38 0.00 396.53 o -5 7 1 132.55 68.50 229.96 o -3 7 1 118.98 212.08 187.07 o -1 7 1 1214.44 1253.44 295.45 o 1 7 1 3173.08 3310.35 354.50 o 3 7 1 127.97 151.04 221.45 o 5 7 1 352.70 328.92 356.65 o 7 7 1 267.62 260.45 399.22 o 9 7 1 180.12 128.32 511.23 o 11 7 1 73.69 514.36 620.90 o 13 7 1 438.09 561.95 772.21 o 15 7 1 169.10 231.52 858.37 o -16 8 1 2219.66 2530.84 1092.28 o -14 8 1 2293.60 2446.22 975.88 o -12 8 1 254.11 222.13 645.76 o -10 8 1 1270.35 892.43 678.36 o -8 8 1 4254.93 4551.95 836.26 o -6 8 1 5905.74 6402.03 729.09 o -4 8 1 1056.77 1220.96 362.72 o -2 8 1 592.62 462.94 331.69 o 0 8 1 1263.62 1288.11 385.06 o 2 8 1 4162.93 4209.28 501.52 o 4 8 1 3227.03 3225.31 571.05 o 6 8 1 315.10 317.21 548.61 o 8 8 1 135.54 243.39 559.87 o 10 8 1 1307.15 1569.73 726.26 o 12 8 1 2143.88 2309.39 960.11 o 14 8 1 91.75 219.04 918.02 o -13 9 1 172.57 511.10 817.79 o -11 9 1 52.40 198.51 724.80 o -9 9 1 25.38 88.48 644.76 o -7 9 1 126.34 0.00 530.35 o -5 9 1 103.48 0.00 423.42 o -3 9 1 18.76 0.00 389.70 o -1 9 1 132.90 211.86 328.36 o 1 9 1 27.15 34.74 403.01 o 3 9 1 747.58 685.02 468.11 o 5 9 1 311.50 329.21 493.38 o 7 9 1 189.39 58.24 592.53 o 9 9 1 1.37 0.00 633.09 o 11 9 1 46.31 0.00 694.58 o -10 10 1 489.38 441.85 819.11 o -8 10 1 3547.43 3739.97 964.97 o -6 10 1 3324.82 3767.55 746.03 o -4 10 1 2441.63 2250.24 639.49 o -2 10 1 9.08 107.65 475.38 o 0 10 1 4299.16 4367.47 711.95 o 2 10 1 4949.41 5684.32 795.65 o 4 10 1 769.63 704.39 576.82 o 6 10 1 19.58 16.67 659.64 o 8 10 1 267.49 361.05 711.41 o 10 10 1 773.08 366.82 819.24 o -7 11 1 25.49 0.00 885.48 o -5 11 1 0.92 2.27 713.14 o -3 11 1 43.44 0.00 619.35 o -1 11 1 34.27 281.37 827.78 o 1 11 1 8.17 0.00 632.18 o 3 11 1 131.55 0.00 635.38 o 5 11 1 31.95 0.00 818.88 o 7 11 1 0.35 0.00 714.78 o -22 0 2 2787.73 5134.64 1632.68 o -20 0 2 466.27 655.80 1008.55 o -18 0 2 2300.43 3936.06 1181.19 o -16 0 2 4636.57 4431.58 743.06 o -14 0 2 7039.72 6839.77 752.46 o -12 0 2 14308.83 15057.59 954.27 o -10 0 2 1050.67 1512.93 394.06 o -8 0 2 3853.63 3747.93 444.82 o -6 0 2 45937.69 45754.82 1073.62 o -2 0 2 6313.17 5820.59 266.81 o 2 0 2 37494.30 39226.46 1035.25 o 4 0 2 429.42 624.58 237.46 o 6 0 2 8676.48 8402.34 675.05 o 8 0 2 2936.60 3031.93 469.13 o 10 0 2 6781.06 7381.33 708.12 o 12 0 2 708.51 969.59 481.48 o 14 0 2 4986.67 5566.25 1248.26 o 16 0 2 1066.27 1322.78 1012.27 o 18 0 2 5819.31 5816.53 1547.60 o -21 1 2 105.49 371.31 742.30 o -19 1 2 170.59 130.43 627.78 o -17 1 2 319.17 286.93 463.18 o -15 1 2 127.16 335.14 338.13 o -13 1 2 2260.84 2375.84 361.78 o -11 1 2 9114.77 9663.06 523.49 o -9 1 2 1379.31 1531.15 256.47 o -7 1 2 4407.37 4448.13 351.94 o -5 1 2 83.67 99.60 178.71 o -3 1 2 101.92 18.86 91.01 o -1 1 2 8598.80 7099.27 1303.62 o 1 1 2 3925.92 4174.00 305.03 o 3 1 2 26902.82 27783.49 688.40 o 5 1 2 645.54 675.14 208.45 o 7 1 2 265.48 167.21 223.89 o 9 1 2 106.45 201.93 239.95 o 11 1 2 1097.73 1038.55 368.12 o 13 1 2 354.21 482.72 399.99 o 15 1 2 400.64 338.08 605.48 o 17 1 2 79.62 0.00 614.87 o 19 1 2 5.06 210.80 806.44 o -20 2 2 508.84 418.43 688.90 o -18 2 2 44.87 287.69 522.23 o -16 2 2 344.05 473.21 439.20 o -14 2 2 7729.60 7672.30 686.50 o -12 2 2 442.33 446.04 307.11 o -10 2 2 3.79 0.00 252.98 o -8 2 2 1646.76 1278.77 275.31 o -6 2 2 21403.30 21207.47 1169.98 o -4 2 2 5050.88 4562.35 301.36 o -2 2 2 2012.38 1903.88 164.47 o 0 2 2 1649.50 1684.36 159.09 o 2 2 2 65204.67 69483.79 1326.83 o 4 2 2 4322.45 3815.66 440.93 o 6 2 2 4404.42 4326.42 508.16 o 8 2 2 8227.47 7893.38 458.08 o 10 2 2 508.33 620.63 439.88 o 12 2 2 8102.26 8170.63 869.88 o 14 2 2 545.16 843.67 468.74 o 16 2 2 573.96 683.70 606.50 o 18 2 2 19.07 447.36 795.31 o -21 3 2 21.21 0.00 812.99 o -19 3 2 70.75 0.00 532.76 o -17 3 2 41.89 0.00 428.64 o -15 3 2 93.11 79.41 505.52 o -13 3 2 3410.20 3473.64 665.42 o -11 3 2 505.05 251.02 313.95 o -9 3 2 2172.18 2357.19 373.53 o -7 3 2 5512.09 5721.19 425.88 o -5 3 2 252.00 90.14 224.36 o -3 3 2 16958.97 16524.43 600.89 o -1 3 2 3947.95 3962.26 244.43 o 1 3 2 5710.62 5123.77 243.71 o 3 3 2 7052.39 6969.79 474.57 o 5 3 2 1348.40 1222.60 371.39 o 7 3 2 3837.06 3539.85 544.49 o 9 3 2 665.41 782.40 432.16 o 11 3 2 39.63 0.00 363.32 o 13 3 2 466.65 597.71 533.97 o 15 3 2 539.79 650.79 504.58 o 17 3 2 177.69 26.31 749.08 o -20 4 2 36.78 0.00 651.27 o -18 4 2 337.37 290.41 534.98 o -16 4 2 4732.93 5218.13 909.82 o -14 4 2 3149.65 2646.95 668.71 o -12 4 2 117.90 40.87 435.96 o -10 4 2 419.45 429.84 308.58 o -8 4 2 1193.03 901.09 325.06 o -6 4 2 4556.92 4408.34 411.95 o -4 4 2 12847.09 11997.27 735.20 o -2 4 2 3883.03 3180.31 447.41 o 0 4 2 438.04 282.52 135.38 o 2 4 2 7776.58 7066.27 400.65 o 4 4 2 849.27 832.82 370.95 o 6 4 2 23174.62 21964.07 1170.69 o 8 4 2 219.56 594.86 439.36 o 10 4 2 408.56 677.58 402.78 o 12 4 2 906.37 1087.32 573.40 o 14 4 2 1268.61 656.55 652.39 o 16 4 2 435.69 313.73 733.25 o 18 4 2 296.69 212.25 916.78 o -19 5 2 1.63 367.79 830.84 o -17 5 2 258.98 281.43 655.18 o -15 5 2 4380.83 4091.08 827.70 o -13 5 2 7725.74 6651.29 896.50 o -11 5 2 4067.62 3750.21 720.70 o -9 5 2 1193.95 1290.89 362.93 o -7 5 2 4213.89 4201.70 458.55 o -5 5 2 20722.25 20637.09 1239.68 o -3 5 2 4444.22 4293.16 262.45 o -1 5 2 2638.11 2727.31 210.31 o 1 5 2 9558.24 9549.04 401.02 o 3 5 2 18111.12 14405.31 2306.18 o 5 5 2 24963.04 25074.31 1297.70 o 7 5 2 611.59 493.85 464.60 o 9 5 2 1399.10 1225.74 478.49 o 11 5 2 2880.76 2687.30 651.97 o 13 5 2 1924.73 2189.40 765.41 o 15 5 2 1295.82 996.35 749.07 o 17 5 2 94.85 324.80 919.02 o -18 6 2 25.87 112.08 818.11 o -16 6 2 7.12 119.43 651.67 o -14 6 2 2982.83 2578.17 769.70 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