#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/07/2210743.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_2210743_Fobs loop_ _publ_author_name 'Li, Ming-Xue' 'Yan, Lin' 'Wang, Jing-Ping' 'Zhou, Jing' _publ_section_title ; [\m-Bis(pyridine-2-carbaldehyde) (ferrocene-1,1'-diyldicarbonyl)dihydrazonato]bis[dichloro(dimethylformamide)cadmium(II)] ; _journal_coeditor_code OB2062 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2517 _journal_page_last m2518 _journal_volume 62 _journal_year 2006 _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 111.352 _cell_angle_gamma 90.000 _cell_length_a 17.0582 _cell_length_b 16.9636 _cell_length_c 13.3243 _exptl_crystal_F_000 1968.00 _reflns_d_resolution_high 0.8410 _[local]_cod_data_source_file ob2062Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 727.51 _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 22369.40 20943.59 548.83 o 4 0 0 7449.49 6629.15 273.81 o 6 0 0 8338.84 8153.11 365.90 o 8 0 0 9367.65 10420.26 477.81 o 10 0 0 582.78 674.05 187.88 o 12 0 0 3839.92 3979.92 654.28 o 14 0 0 20799.98 22044.95 1558.30 o 16 0 0 11228.12 10839.63 1227.15 o 18 0 0 333.67 709.77 546.36 o 3 1 0 286.86 468.46 67.65 o 5 1 0 59512.27 58889.35 967.51 o 7 1 0 23832.58 23256.64 463.88 o 9 1 0 6658.46 6895.12 294.66 o 11 1 0 2555.15 2731.36 229.68 o 13 1 0 1128.39 1228.28 315.81 o 15 1 0 12.04 0.00 254.35 o 17 1 0 2542.90 2218.29 489.84 o 0 2 0 1936.58 2102.38 106.81 o 2 2 0 18124.91 20025.40 320.63 o 4 2 0 18569.23 20857.45 352.34 o 6 2 0 303.35 382.93 88.37 o 8 2 0 593.93 791.39 128.50 o 10 2 0 759.10 860.15 154.06 o 12 2 0 53.70 96.99 208.23 o 14 2 0 131.12 113.08 234.93 o 16 2 0 811.47 907.87 361.89 o 18 2 0 40.41 82.51 378.15 o 1 3 0 8445.49 9062.29 167.44 o 3 3 0 35480.38 41486.43 947.98 o 5 3 0 21848.07 20034.30 476.89 o 7 3 0 14660.10 13961.87 382.20 o 9 3 0 30444.52 31011.05 621.47 o 11 3 0 42.66 185.75 163.30 o 13 3 0 211.33 454.85 242.24 o 15 3 0 1829.54 2219.50 422.67 o 17 3 0 331.41 234.27 362.59 o 0 4 0 451101.56 503098.91 2413.14 o 2 4 0 97151.08 100498.17 934.26 o 4 4 0 30626.66 30968.41 675.82 o 6 4 0 26.93 136.79 82.44 o 8 4 0 33.85 196.23 100.94 o 10 4 0 8182.39 8522.70 354.48 o 12 4 0 13084.59 13796.04 622.36 o 14 4 0 20437.11 20466.83 1070.26 o 16 4 0 1370.54 1070.31 384.96 o 18 4 0 134.00 332.83 424.07 o 1 5 0 7264.18 8249.79 207.92 o 3 5 0 2963.70 2401.79 169.02 o 5 5 0 40364.64 39789.39 710.12 o 7 5 0 62749.85 62514.84 886.42 o 9 5 0 15159.78 15327.44 461.30 o 11 5 0 8408.65 8062.76 473.17 o 13 5 0 2.09 56.05 219.77 o 15 5 0 2184.17 1773.33 408.09 o 17 5 0 3417.63 3767.36 615.60 o 0 6 0 38006.91 38424.87 659.24 o 2 6 0 26772.90 27807.79 411.11 o 4 6 0 22551.72 23155.12 548.95 o 6 6 0 15.31 3.20 99.88 o 8 6 0 2556.45 2861.35 213.66 o 10 6 0 2765.46 3166.30 241.22 o 12 6 0 3169.19 3340.50 352.59 o 14 6 0 2739.29 2980.76 457.46 o 16 6 0 4262.75 3426.28 554.82 o 18 6 0 291.88 107.50 425.12 o 1 7 0 901.30 894.63 94.29 o 3 7 0 409.83 444.83 97.92 o 5 7 0 5303.21 4686.49 285.59 o 7 7 0 7510.95 7524.26 326.69 o 9 7 0 14701.80 14555.99 481.80 o 11 7 0 4250.39 4247.07 369.81 o 13 7 0 11.56 193.40 232.96 o 15 7 0 936.29 1005.65 350.82 o 17 7 0 55.83 0.00 373.07 o 0 8 0 79270.16 78051.61 915.44 o 2 8 0 63144.29 66428.55 1167.13 o 4 8 0 1886.89 1441.28 150.95 o 6 8 0 305.70 320.17 134.46 o 8 8 0 1100.68 1131.47 170.61 o 10 8 0 7133.33 7243.13 457.34 o 12 8 0 2178.97 2735.40 340.28 o 14 8 0 5232.59 5627.54 609.11 o 16 8 0 2129.27 2362.50 502.32 o 1 9 0 800.19 790.04 104.00 o 3 9 0 5689.77 5617.43 234.66 o 5 9 0 13355.99 13980.10 443.47 o 7 9 0 59898.74 61347.68 1137.32 o 9 9 0 5675.99 5609.07 330.72 o 11 9 0 4101.63 3814.03 380.31 o 13 9 0 935.21 931.79 259.51 o 15 9 0 110.03 77.58 310.34 o 0 10 0 24498.71 24571.41 808.96 o 2 10 0 20064.58 19962.55 426.81 o 4 10 0 928.39 1058.17 150.80 o 6 10 0 256.49 384.15 137.42 o 8 10 0 5141.05 5005.69 316.43 o 10 10 0 46.83 0.00 163.59 o 12 10 0 7791.61 7957.52 550.28 o 14 10 0 811.34 869.00 363.66 o 16 10 0 1264.60 1420.17 737.52 o 1 11 0 10.26 0.00 88.18 o 3 11 0 179.39 124.39 126.14 o 5 11 0 602.66 573.49 177.28 o 7 11 0 333.11 437.31 175.10 o 9 11 0 457.13 719.62 200.05 o 11 11 0 15.60 0.00 242.64 o 13 11 0 435.05 418.21 310.36 o 15 11 0 87.79 207.81 515.53 o 0 12 0 1773.64 1875.05 280.89 o 2 12 0 15167.24 15230.46 582.44 o 4 12 0 4250.18 4314.15 353.52 o 6 12 0 2664.84 2860.48 313.85 o 8 12 0 2789.27 2920.26 271.13 o 10 12 0 1247.34 1277.15 515.22 o 12 12 0 7595.48 6790.87 655.36 o 14 12 0 231.71 267.01 458.79 o 1 13 0 601.40 594.00 162.00 o 3 13 0 149.39 325.96 149.65 o 5 13 0 1879.07 2398.84 305.52 o 7 13 0 32351.98 31651.25 1225.50 o 9 13 0 3357.20 3425.22 479.89 o 11 13 0 3093.59 3404.57 733.82 o 13 13 0 1328.11 1585.43 647.49 o 0 14 0 24080.16 23531.55 949.70 o 2 14 0 1827.70 1884.93 230.59 o 4 14 0 517.20 608.18 216.88 o 6 14 0 749.02 627.82 219.12 o 8 14 0 2685.78 2927.55 363.11 o 10 14 0 953.31 1448.87 391.41 o 12 14 0 3012.46 3816.16 580.75 o 1 15 0 918.84 1034.60 301.76 o 3 15 0 1551.28 1738.23 382.63 o 5 15 0 1199.66 1265.33 285.59 o 7 15 0 232.12 146.36 211.64 o 9 15 0 1030.15 1278.41 376.38 o 11 15 0 43.26 34.52 358.51 o 0 16 0 1923.66 1599.00 535.26 o 2 16 0 4725.65 5885.27 622.96 o 4 16 0 66.56 42.03 244.82 o 6 16 0 357.57 342.47 303.96 o 8 16 0 2151.70 2356.03 496.14 o 10 16 0 0.90 8.02 573.49 o 1 17 0 22.62 142.59 284.46 o 3 17 0 644.71 861.86 356.46 o 5 17 0 1954.71 2167.16 462.48 o 7 17 0 4356.54 4747.38 623.28 o 9 17 0 1223.07 1774.74 817.07 o 0 18 0 5412.36 5959.39 982.34 o 2 18 0 422.10 676.61 358.19 o 4 18 0 1659.00 2024.17 465.98 o 6 18 0 2.12 142.07 351.46 o 8 18 0 80.84 0.00 627.76 o 1 19 0 91.43 585.67 356.91 o 3 19 0 688.62 673.57 360.46 o 5 19 0 1196.06 1262.08 474.78 o 0 20 0 56.11 90.03 497.64 o 2 20 0 330.17 216.53 339.73 o -19 1 1 429.31 377.45 414.85 o -17 1 1 3387.64 3488.55 568.06 o -15 1 1 3754.90 3461.06 489.24 o -13 1 1 4694.59 3827.15 471.02 o -11 1 1 1109.92 1026.11 201.10 o -9 1 1 3211.16 3225.35 196.88 o -7 1 1 59859.59 59924.38 729.30 o -5 1 1 3348.39 4409.75 151.50 o -3 1 1 113679.38 116537.84 2092.52 o -1 1 1 10806.37 11144.06 194.68 o 1 1 1 7388.18 8286.18 243.79 o 3 1 1 34888.97 38136.16 569.30 o 5 1 1 59125.53 64539.91 836.65 o 7 1 1 57426.71 56918.64 792.73 o 9 1 1 684.58 725.15 136.78 o 11 1 1 8193.55 8616.22 391.97 o 13 1 1 2772.74 2626.25 414.14 o 15 1 1 2800.92 2898.52 490.66 o 17 1 1 2411.09 2154.90 492.43 o -18 2 1 2354.59 2346.77 533.35 o -16 2 1 3792.45 4020.61 553.50 o -14 2 1 16160.06 15860.50 937.27 o -12 2 1 28634.62 27598.42 1108.92 o -10 2 1 1148.66 953.87 158.23 o -8 2 1 34496.16 32472.46 544.60 o -6 2 1 1911.44 1799.77 125.14 o -4 2 1 13467.06 14135.82 254.96 o -2 2 1 101376.56 115123.79 723.32 o 0 2 1 54868.13 53615.44 570.78 o 2 2 1 293830.69 322818.72 7862.27 o 4 2 1 58559.93 55653.14 881.62 o 6 2 1 37979.74 37222.28 684.99 o 8 2 1 910.00 1048.66 144.91 o 10 2 1 922.85 1139.62 176.29 o 12 2 1 14263.92 14325.99 721.42 o 14 2 1 3751.61 3965.04 793.33 o 16 2 1 5568.01 6013.57 677.74 o 18 2 1 580.22 1273.12 438.87 o -19 3 1 622.95 831.43 466.23 o -17 3 1 3280.51 3649.25 581.49 o -15 3 1 7505.65 7444.01 692.72 o -13 3 1 9739.89 9221.48 696.33 o -11 3 1 2939.99 3025.67 289.07 o -9 3 1 34986.71 35125.69 638.41 o -7 3 1 43826.76 44010.73 966.08 o -5 3 1 706.74 391.33 74.47 o -3 3 1 10484.80 9530.44 225.42 o -1 3 1 21443.76 21915.61 322.68 o 1 3 1 19699.88 22199.84 446.19 o 3 3 1 2514.57 2387.82 156.93 o 5 3 1 91175.00 94714.80 1077.98 o 7 3 1 45090.71 43867.07 714.52 o 9 3 1 8174.22 8062.18 356.92 o 11 3 1 4536.41 4561.06 297.08 o 13 3 1 6827.57 5980.51 587.24 o 15 3 1 1805.51 1787.94 410.16 o 17 3 1 783.64 964.56 417.78 o -18 4 1 375.61 294.28 399.44 o -16 4 1 65.01 0.00 275.78 o -14 4 1 6943.90 7167.99 650.51 o -12 4 1 2002.46 2123.11 273.36 o -10 4 1 2119.49 2233.46 183.86 o -8 4 1 678.01 1009.15 125.42 o -6 4 1 4830.69 4832.60 212.06 o -4 4 1 3.70 37.49 63.70 o -2 4 1 24616.27 29195.78 476.19 o 0 4 1 65203.25 70576.60 699.36 o 2 4 1 9009.30 8898.25 273.42 o 4 4 1 20988.67 21844.86 545.12 o 6 4 1 627.53 743.21 137.07 o 8 4 1 109.89 187.52 105.92 o 10 4 1 4480.11 4881.48 350.06 o 12 4 1 57.65 136.43 176.71 o 14 4 1 997.67 1203.24 342.26 o 16 4 1 49.32 198.38 320.77 o 18 4 1 1029.81 1501.00 536.04 o -17 5 1 458.44 961.79 426.86 o -15 5 1 47.65 258.07 285.03 o -13 5 1 5469.85 5449.76 553.80 o -11 5 1 102.00 171.52 148.13 o -9 5 1 1189.98 1380.79 153.08 o -7 5 1 42798.57 44836.58 1013.97 o -5 5 1 2766.98 2693.67 164.93 o -3 5 1 10118.87 9579.11 280.24 o -1 5 1 5549.17 6145.06 176.62 o 1 5 1 1636.59 1696.35 96.39 o 3 5 1 11024.96 10854.12 346.70 o 5 5 1 610.39 788.35 137.39 o 7 5 1 19301.04 19595.66 574.46 o 9 5 1 5441.98 5718.05 308.92 o 11 5 1 9773.89 8570.64 597.31 o 13 5 1 88.97 104.95 210.58 o 15 5 1 182.78 339.79 305.25 o 17 5 1 665.30 852.22 447.25 o -18 6 1 532.44 430.78 414.25 o -16 6 1 2684.62 3195.24 559.62 o -14 6 1 4044.93 4659.25 544.45 o -12 6 1 5868.42 6005.53 426.59 o -10 6 1 14871.93 14800.32 596.69 o -8 6 1 27406.41 26352.35 617.25 o -6 6 1 12460.99 11364.74 352.18 o -4 6 1 125.22 273.27 88.17 o -2 6 1 85960.88 91835.59 762.50 o 0 6 1 87096.48 89809.54 740.82 o 2 6 1 81685.76 84363.20 2030.23 o 4 6 1 22440.69 21563.79 542.82 o 6 6 1 43209.73 45685.46 870.61 o 8 6 1 1182.70 1225.05 186.61 o 10 6 1 2994.34 3067.84 252.73 o 12 6 1 8100.84 8183.27 524.10 o 14 6 1 11013.37 11440.67 840.85 o 16 6 1 1215.99 1815.65 468.22 o -17 7 1 3474.70 3073.87 571.52 o -15 7 1 2362.07 2926.74 484.71 o -13 7 1 101.57 0.00 217.97 o -11 7 1 6823.57 6964.29 722.32 o -9 7 1 44045.54 44893.71 806.12 o -7 7 1 10811.11 10833.27 374.00 o -5 7 1 14315.89 13162.99 380.27 o -3 7 1 35297.40 38333.79 764.13 o -1 7 1 39892.53 39568.43 512.94 o 1 7 1 234.42 314.15 69.47 o 3 7 1 23118.38 26430.54 587.99 o 5 7 1 11890.83 10552.68 421.40 o 7 7 1 27891.14 28606.78 960.76 o 9 7 1 11373.75 11239.18 444.11 o 11 7 1 69.03 0.00 175.20 o 13 7 1 25006.75 25227.95 937.50 o 15 7 1 33.34 0.00 296.00 o 17 7 1 622.77 721.14 454.79 o -16 8 1 74.51 175.82 342.50 o -14 8 1 8522.11 9061.64 740.44 o -12 8 1 1.05 6.74 182.23 o -10 8 1 9682.77 9875.91 514.22 o -8 8 1 896.22 989.68 154.93 o -6 8 1 15190.06 15874.82 452.21 o -4 8 1 1160.28 1258.99 148.52 o -2 8 1 387.77 581.16 97.36 o 0 8 1 35364.20 35173.80 517.35 o 2 8 1 12344.79 12495.51 303.33 o 4 8 1 7541.22 6725.41 334.42 o 6 8 1 66.13 0.00 118.40 o 8 8 1 232.15 110.72 191.72 o 10 8 1 6490.22 6408.14 361.85 o 12 8 1 876.50 512.84 232.33 o 14 8 1 3880.48 3966.91 539.64 o 16 8 1 130.08 173.15 407.12 o -17 9 1 261.64 598.41 439.12 o -15 9 1 44.92 0.00 272.35 o -13 9 1 4.10 38.69 213.60 o -11 9 1 1.16 81.74 174.13 o -9 9 1 1561.21 1619.90 195.09 o -7 9 1 3040.22 3128.60 238.69 o -5 9 1 323.50 341.82 123.61 o -3 9 1 360.47 375.22 103.62 o -1 9 1 1264.99 1134.69 121.26 o 1 9 1 852.21 940.90 99.46 o 3 9 1 1418.19 1489.85 134.75 o 5 9 1 2564.09 2753.09 248.49 o 7 9 1 4177.01 3854.75 313.53 o 9 9 1 513.90 891.20 204.13 o 11 9 1 2640.86 2882.79 353.06 o 13 9 1 4.05 0.00 218.48 o 15 9 1 73.92 0.00 340.31 o -16 10 1 42.93 61.15 363.57 o -14 10 1 2765.06 3338.92 501.12 o -12 10 1 582.37 565.49 235.37 o -10 10 1 11223.70 10982.96 569.17 o -8 10 1 11292.09 11172.73 442.40 o -6 10 1 5791.65 5766.49 273.66 o -4 10 1 4411.99 4131.08 254.23 o -2 10 1 18661.80 18110.93 417.35 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12 1 4412.72 4494.81 288.59 o 2 12 1 1025.12 896.76 184.33 o 4 12 1 11475.11 10940.47 534.54 o 6 12 1 564.19 538.74 184.50 o 8 12 1 4261.40 3786.35 478.83 o 10 12 1 2688.58 2780.01 460.74 o 12 12 1 2137.86 2903.66 657.67 o 14 12 1 3169.65 3234.38 808.44 o -13 13 1 90.83 74.00 509.36 o -11 13 1 110.98 0.00 254.40 o -9 13 1 14.38 0.00 208.67 o -7 13 1 966.31 1205.35 254.45 o -5 13 1 27.11 96.91 161.37 o -3 13 1 23.27 65.29 160.80 o -1 13 1 28.69 162.45 132.19 o 1 13 1 796.26 997.00 176.18 o 3 13 1 87.00 142.64 144.94 o 5 13 1 161.32 154.38 167.52 o 7 13 1 0.67 0.00 164.68 o 9 13 1 95.83 307.33 251.23 o 11 13 1 318.73 463.79 357.97 o 13 13 1 21.63 0.00 364.87 o -14 14 1 795.34 702.99 648.73 o -12 14 1 6.71 0.00 309.38 o -10 14 1 3466.79 3931.72 522.73 o -8 14 1 2035.17 1656.36 294.70 o -6 14 1 567.98 801.98 233.87 o -4 14 1 455.77 397.70 209.24 o -2 14 1 458.59 513.41 210.83 o 0 14 1 16473.11 15958.49 685.71 o 2 14 1 976.54 891.41 212.59 o 4 14 1 8497.87 8745.32 520.72 o 6 14 1 108.89 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