#------------------------------------------------------------------------------ #$Date: 2011-10-06 14:27:20 +0300 (Thu, 06 Oct 2011) $ #$Revision: 27511 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/11/2231174.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_2231174_Fobs loop_ _publ_author_name 'Tang, Si-Ping' 'Feng, Yong-Lan' 'Kuang, Dai-Zhi' _publ_section_title ; Dichlorido(4'-ferrocenyl-2,2':6',2''-terpyridine-\k^3^N,N',N'')zinc acetonitrile monosolvate ; _journal_coeditor_code JH2301 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1017 _journal_volume 67 _journal_year 2011 _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 104.514 _cell_angle_gamma 90.000 _cell_length_a 13.7990 _cell_length_b 12.9977 _cell_length_c 14.5938 _exptl_crystal_F_000 1208.00 _reflns_d_resolution_high 0.8107 _[local]_cod_data_source_file jh2301Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ZNM in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 374.51 _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+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 70712.82 73189.65 1689.67 o 3 0 0 3915.18 3958.22 108.09 o 4 0 0 17471.26 18418.00 360.80 o 5 0 0 2093.66 2399.55 96.53 o 6 0 0 533.36 568.93 58.14 o 7 0 0 23749.55 26141.95 668.02 o 8 0 0 3026.75 2728.67 125.27 o 9 0 0 14589.57 14904.98 372.62 o 10 0 0 639.62 503.88 103.79 o 11 0 0 703.67 692.76 127.03 o 12 0 0 111.66 121.90 68.19 o 13 0 0 101.54 88.71 71.51 o 14 0 0 191.06 157.80 84.78 o 15 0 0 121.80 244.40 101.68 o 16 0 0 252.66 422.42 127.93 o 1 1 0 5990.14 5890.06 204.27 o 2 1 0 19117.28 18564.78 694.13 o 3 1 0 7004.82 7519.75 89.54 o 4 1 0 1433.88 1460.95 29.73 o 5 1 0 7502.45 7064.49 119.98 o 6 1 0 158.69 137.43 14.56 o 7 1 0 1818.59 1811.17 137.73 o 8 1 0 695.23 703.35 59.99 o 9 1 0 141.12 196.56 52.30 o 10 1 0 590.17 510.27 59.26 o 11 1 0 90.62 82.49 45.71 o 12 1 0 1713.58 1884.82 140.89 o 13 1 0 163.97 164.94 54.25 o 14 1 0 395.75 402.83 120.69 o 15 1 0 2.46 31.00 48.81 o 16 1 0 1.44 2.15 61.40 o 0 2 0 32390.50 29590.89 774.83 o 1 2 0 547.28 616.42 19.96 o 2 2 0 91.56 67.19 10.99 o 3 2 0 923.81 944.10 29.10 o 4 2 0 60.25 38.34 10.31 o 5 2 0 183.20 222.60 17.23 o 6 2 0 2027.91 1996.14 45.41 o 7 2 0 1163.49 1220.29 46.37 o 8 2 0 146.12 121.64 28.30 o 9 2 0 305.11 301.44 45.08 o 10 2 0 515.23 543.00 62.00 o 11 2 0 30.24 34.92 24.26 o 12 2 0 2.28 28.14 30.96 o 13 2 0 130.68 162.16 52.59 o 14 2 0 307.28 375.10 73.09 o 15 2 0 35.24 53.23 130.50 o 16 2 0 29.77 -40.29 45.71 o 1 3 0 34503.06 34059.93 565.94 o 2 3 0 6278.57 6511.29 94.09 o 3 3 0 1264.80 1228.10 35.88 o 4 3 0 2.15 11.15 8.88 o 5 3 0 194.68 235.07 20.37 o 6 3 0 3531.01 3557.27 72.01 o 7 3 0 192.10 182.92 19.97 o 8 3 0 7833.54 8005.75 152.38 o 9 3 0 52.80 85.89 26.95 o 10 3 0 1065.24 1173.92 87.28 o 11 3 0 59.06 39.64 31.51 o 12 3 0 17.27 34.80 29.13 o 13 3 0 0.56 13.98 38.22 o 14 3 0 4.17 -55.81 48.88 o 15 3 0 270.00 296.44 73.48 o 16 3 0 184.69 210.07 78.15 o 0 4 0 2463.84 2334.81 76.86 o 1 4 0 41.37 57.43 10.68 o 2 4 0 3997.76 3962.81 71.54 o 3 4 0 1651.39 1505.25 42.56 o 4 4 0 8106.11 8000.17 122.83 o 5 4 0 2059.89 2066.67 55.26 o 6 4 0 1080.00 1213.01 44.09 o 7 4 0 481.95 448.75 30.31 o 8 4 0 385.81 364.82 35.07 o 9 4 0 623.97 637.49 63.59 o 10 4 0 79.07 64.25 28.72 o 11 4 0 821.96 808.69 83.65 o 12 4 0 2.98 -4.24 30.22 o 13 4 0 249.76 319.68 57.23 o 14 4 0 125.65 153.75 59.58 o 15 4 0 48.46 94.57 54.37 o 1 5 0 1054.69 1081.38 34.96 o 2 5 0 4965.17 5076.15 88.65 o 3 5 0 4050.20 4161.90 81.64 o 4 5 0 3090.47 2842.77 66.95 o 5 5 0 8096.92 7711.36 128.51 o 6 5 0 231.79 197.39 23.23 o 7 5 0 710.51 699.61 39.88 o 8 5 0 190.92 166.68 28.74 o 9 5 0 301.27 319.53 48.36 o 10 5 0 195.27 215.62 46.35 o 11 5 0 410.48 421.81 71.69 o 12 5 0 793.54 760.68 82.00 o 13 5 0 3.77 -19.94 26.65 o 14 5 0 250.39 398.88 119.79 o 15 5 0 3.86 33.49 68.79 o 0 6 0 4094.33 3936.45 96.26 o 1 6 0 1728.56 2024.99 52.18 o 2 6 0 1922.80 1827.91 51.18 o 3 6 0 527.75 689.98 34.49 o 4 6 0 8398.90 8976.66 144.08 o 5 6 0 1282.35 1091.46 46.17 o 6 6 0 733.47 670.12 40.37 o 7 6 0 162.26 120.23 20.55 o 8 6 0 13.64 3.30 16.15 o 9 6 0 267.82 254.75 42.51 o 10 6 0 82.78 107.01 36.50 o 11 6 0 298.63 338.57 55.65 o 12 6 0 15.50 -43.70 37.87 o 13 6 0 723.41 927.34 162.93 o 14 6 0 4.01 -44.71 30.96 o 15 6 0 40.57 84.78 76.94 o 1 7 0 2722.61 2219.06 58.16 o 2 7 0 971.09 845.94 47.95 o 3 7 0 3326.86 3275.99 77.47 o 4 7 0 73.16 50.30 14.88 o 5 7 0 25.49 48.38 14.62 o 6 7 0 2605.04 2539.52 73.27 o 7 7 0 10.43 21.10 14.62 o 8 7 0 1865.36 1665.30 74.95 o 9 7 0 389.63 343.96 51.36 o 10 7 0 634.52 639.29 96.70 o 11 7 0 15.74 9.34 36.59 o 12 7 0 72.27 121.89 51.33 o 13 7 0 142.73 169.57 88.71 o 14 7 0 24.97 10.22 45.32 o 0 8 0 515.21 553.85 41.84 o 1 8 0 3211.58 2943.72 63.62 o 2 8 0 1011.81 931.54 43.60 o 3 8 0 7166.89 7527.26 135.61 o 4 8 0 7694.80 8064.29 144.38 o 5 8 0 41.00 23.40 14.26 o 6 8 0 9322.59 9812.04 171.10 o 7 8 0 222.23 182.32 31.92 o 8 8 0 103.93 81.98 30.18 o 9 8 0 1020.34 948.05 108.42 o 10 8 0 1795.53 2283.51 164.72 o 11 8 0 1767.55 1717.82 152.70 o 12 8 0 273.79 373.81 78.34 o 13 8 0 1074.28 1210.39 142.94 o 14 8 0 242.12 229.42 67.71 o 1 9 0 4402.77 4135.97 94.03 o 2 9 0 1551.48 1403.13 54.38 o 3 9 0 12.37 20.87 15.87 o 4 9 0 2.92 9.11 17.63 o 5 9 0 126.31 117.84 27.67 o 6 9 0 2444.03 2438.55 93.67 o 7 9 0 222.08 258.11 38.32 o 8 9 0 3002.62 2897.57 125.52 o 9 9 0 182.11 155.30 52.24 o 10 9 0 395.18 357.98 72.05 o 11 9 0 200.62 272.00 68.54 o 12 9 0 197.45 251.17 74.01 o 13 9 0 85.50 62.26 46.67 o 0 10 0 2347.06 2399.68 120.25 o 1 10 0 0.90 12.39 27.45 o 2 10 0 828.76 757.24 56.45 o 3 10 0 275.35 281.53 37.78 o 4 10 0 133.99 103.72 25.65 o 5 10 0 357.96 321.18 42.81 o 6 10 0 0.24 26.34 21.24 o 7 10 0 30.97 61.48 30.49 o 8 10 0 489.40 499.34 120.75 o 9 10 0 183.98 254.02 91.88 o 10 10 0 318.02 302.73 69.97 o 11 10 0 27.05 -8.45 39.53 o 12 10 0 2.08 -36.59 36.17 o 1 11 0 3249.25 3555.78 188.10 o 2 11 0 1669.20 1880.81 101.32 o 3 11 0 2339.79 2346.30 114.53 o 4 11 0 300.41 251.48 39.15 o 5 11 0 1872.83 1953.92 113.45 o 6 11 0 26.15 15.62 21.27 o 7 11 0 1045.94 1019.19 85.22 o 8 11 0 35.18 31.79 28.63 o 9 11 0 7.39 1.86 32.85 o 10 11 0 401.93 398.30 79.19 o 11 11 0 121.09 99.35 47.16 o 0 12 0 3067.88 3161.48 263.10 o 1 12 0 631.99 598.16 95.86 o 2 12 0 1642.95 1820.34 157.82 o 3 12 0 401.58 323.19 77.09 o 4 12 0 107.94 145.95 53.80 o 5 12 0 473.98 669.53 118.91 o 6 12 0 12.23 -13.55 22.93 o 7 12 0 246.53 241.71 41.67 o 8 12 0 7.95 12.73 28.07 o 9 12 0 328.87 229.68 64.43 o 10 12 0 134.53 212.30 60.50 o 1 13 0 962.22 1000.62 130.63 o 2 13 0 247.83 228.91 73.02 o 3 13 0 265.32 394.82 85.43 o 4 13 0 88.26 159.85 55.96 o 5 13 0 113.20 237.72 114.20 o 6 13 0 368.26 361.89 77.76 o 7 13 0 71.89 164.16 57.55 o 8 13 0 114.74 104.89 42.39 o 9 13 0 67.50 24.94 62.00 o 0 14 0 353.14 327.98 109.22 o 1 14 0 115.49 93.88 48.88 o 2 14 0 379.84 480.47 117.07 o 3 14 0 81.01 70.39 50.54 o 4 14 0 159.69 134.13 54.83 o 5 14 0 130.27 159.42 58.60 o 6 14 0 9.79 -12.93 37.73 o 7 14 0 297.87 281.79 113.75 o 8 14 0 4.27 126.42 82.07 o 1 15 0 102.98 22.32 46.62 o 2 15 0 121.54 145.84 62.37 o 3 15 0 518.34 552.10 101.24 o 4 15 0 264.04 516.32 159.16 o 5 15 0 463.66 277.87 74.31 o 0 16 0 935.89 964.92 196.12 o 1 16 0 12.27 19.67 55.04 o -16 1 1 25.69 77.97 55.81 o -15 1 1 141.60 119.08 68.04 o -14 1 1 46.39 68.10 57.93 o -13 1 1 241.23 276.15 65.32 o -12 1 1 0.49 -38.59 30.03 o -11 1 1 2000.48 2140.08 139.88 o -10 1 1 93.60 73.54 38.57 o -9 1 1 5944.88 6358.73 214.17 o -8 1 1 1082.17 882.03 78.72 o -7 1 1 35.30 -2.66 27.01 o -6 1 1 327.12 349.22 38.45 o -5 1 1 535.70 477.65 26.98 o -4 1 1 30.43 17.51 10.11 o -3 1 1 8929.59 9452.70 137.27 o -2 1 1 3436.13 3800.73 60.15 o -1 1 1 3161.01 3123.78 69.23 o 0 1 1 2046.70 2276.23 79.50 o 1 1 1 288.94 223.22 12.45 o 2 1 1 22.92 2.58 4.87 o 3 1 1 12673.79 13491.22 145.61 o 4 1 1 2611.54 2698.60 52.56 o 5 1 1 15.85 1.23 7.55 o 6 1 1 1689.09 1709.78 61.85 o 7 1 1 3919.30 3739.70 107.53 o 8 1 1 1315.82 1199.58 65.14 o 9 1 1 1123.45 1356.67 73.29 o 10 1 1 256.17 293.30 40.45 o 11 1 1 98.52 46.01 30.40 o 12 1 1 199.95 195.29 64.95 o 13 1 1 331.34 287.26 80.41 o 14 1 1 4.61 67.63 46.60 o 15 1 1 292.15 314.40 73.03 o 16 1 1 128.54 115.07 59.20 o -16 2 1 104.65 195.72 67.32 o -15 2 1 322.63 321.06 72.94 o -14 2 1 54.29 67.40 47.24 o -13 2 1 9.38 21.78 38.72 o -12 2 1 44.63 31.91 37.31 o -11 2 1 2452.90 2387.89 143.15 o -10 2 1 2932.67 2649.08 287.54 o -9 2 1 3220.09 3368.32 123.36 o -8 2 1 12943.76 13355.64 214.22 o -7 2 1 534.81 445.07 30.87 o -6 2 1 6863.57 7288.42 132.37 o -5 2 1 3.80 8.88 7.80 o -4 2 1 6.02 13.47 11.58 o -3 2 1 158.80 120.32 14.04 o -2 2 1 13598.55 14977.96 174.71 o -1 2 1 24745.58 24544.72 549.17 o 0 2 1 9433.15 9727.01 128.19 o 1 2 1 44620.75 41874.47 684.42 o 2 2 1 5149.01 5409.18 69.31 o 3 2 1 3758.32 4118.18 61.58 o 4 2 1 2963.76 3317.91 58.31 o 5 2 1 329.58 325.61 19.13 o 6 2 1 3842.42 3994.39 67.88 o 7 2 1 2.77 23.98 9.47 o 8 2 1 8166.07 8381.87 202.87 o 9 2 1 272.56 278.59 42.55 o 10 2 1 2470.61 2370.38 109.28 o 11 2 1 105.60 20.23 35.70 o 12 2 1 451.55 490.78 65.48 o 13 2 1 18.90 -6.61 27.96 o 14 2 1 281.93 212.24 127.63 o 15 2 1 180.54 183.22 61.96 o 16 2 1 250.30 139.69 80.11 o -16 3 1 3.29 3.25 47.77 o -15 3 1 49.03 26.93 46.04 o -14 3 1 260.54 107.22 99.12 o -13 3 1 2308.76 2652.90 279.25 o -12 3 1 160.54 273.42 61.98 o -11 3 1 968.73 979.27 103.43 o -10 3 1 115.03 90.47 32.73 o -9 3 1 25.55 29.37 24.23 o -8 3 1 64.04 65.40 17.47 o -7 3 1 380.58 444.49 25.81 o -6 3 1 9668.46 10090.24 146.38 o -5 3 1 1030.13 1034.91 36.68 o -4 3 1 22589.77 24111.63 282.89 o -3 3 1 3566.18 3618.43 67.10 o -2 3 1 402.87 384.37 21.14 o -1 3 1 6168.29 6341.31 98.14 o 0 3 1 17325.53 16787.40 309.57 o 1 3 1 190.98 131.20 12.60 o 2 3 1 2822.14 2849.53 53.07 o 3 3 1 9578.09 9902.35 147.51 o 4 3 1 12159.34 12369.56 163.30 o 5 3 1 8942.99 9215.77 180.60 o 6 3 1 2866.54 3104.97 76.73 o 7 3 1 1071.93 982.74 51.02 o 8 3 1 26.05 0.06 17.06 o 9 3 1 69.75 18.97 20.54 o 10 3 1 197.86 138.05 36.97 o 11 3 1 2512.01 2688.16 124.01 o 12 3 1 807.21 813.24 83.75 o 13 3 1 2078.25 2307.58 134.97 o 14 3 1 0.90 45.28 33.45 o 15 3 1 155.66 150.97 60.72 o -16 4 1 0.17 16.48 50.34 o -15 4 1 115.78 153.53 57.83 o -14 4 1 29.31 14.48 41.07 o -13 4 1 88.82 86.88 47.45 o -12 4 1 404.31 424.32 76.06 o -11 4 1 28.78 11.98 25.59 o -10 4 1 360.96 329.75 49.66 o -9 4 1 448.24 483.06 54.61 o -8 4 1 1439.40 1444.98 61.73 o -7 4 1 13.21 9.31 10.72 o -6 4 1 4727.67 5217.55 97.95 o -5 4 1 4165.40 4325.64 85.24 o -4 4 1 13.53 22.76 10.00 o -3 4 1 4957.94 4749.70 85.28 o -2 4 1 2169.11 2146.56 49.88 o -1 4 1 771.13 892.87 34.01 o 0 4 1 1611.65 1639.58 37.81 o 1 4 1 2623.59 2781.21 47.98 o 2 4 1 7.30 30.36 9.09 o 3 4 1 917.08 1023.19 34.58 o 4 4 1 4441.19 4342.21 82.27 o 5 4 1 3329.74 3258.53 72.73 o 6 4 1 1620.38 1660.58 51.29 o 7 4 1 3062.10 3291.23 76.38 o 8 4 1 42.67 26.31 15.64 o 9 4 1 78.48 95.07 29.24 o 10 4 1 226.44 111.43 46.70 o 11 4 1 136.98 103.83 40.39 o 12 4 1 120.49 159.69 42.77 o 13 4 1 42.37 50.66 34.86 o 14 4 1 301.34 392.60 62.29 o 15 4 1 0.37 -29.27 77.85 o -15 5 1 217.38 295.93 111.49 o -14 5 1 687.13 546.83 91.27 o -13 5 1 134.59 116.35 51.20 o -12 5 1 191.88 191.86 81.58 o -11 5 1 55.13 21.20 54.46 o -10 5 1 2434.49 2411.65 114.55 o -9 5 1 1254.25 1229.06 122.78 o -8 5 1 383.82 362.83 37.44 o -7 5 1 11988.08 12565.37 187.87 o -6 5 1 158.10 168.74 21.97 o -5 5 1 2613.96 2402.98 64.17 o -4 5 1 4603.60 5075.85 96.53 o -3 5 1 4553.29 4313.61 83.97 o -2 5 1 15219.87 16058.47 206.47 o -1 5 1 2409.21 2208.26 51.71 o 0 5 1 9932.40 8891.33 129.78 o 1 5 1 1510.66 1350.34 38.84 o 2 5 1 16348.31 16834.47 216.19 o 3 5 1 943.86 930.27 35.97 o 4 5 1 1556.06 1569.87 47.72 o 5 5 1 4857.40 5091.55 98.15 o 6 5 1 1686.58 1650.79 53.85 o 7 5 1 5838.65 6366.21 134.13 o 8 5 1 113.13 114.68 28.13 o 9 5 1 1297.59 1254.22 85.86 o 10 5 1 1021.82 933.29 81.15 o 11 5 1 716.77 661.98 75.30 o 12 5 1 79.08 75.85 36.79 o 13 5 1 33.62 83.14 41.48 o 14 5 1 317.27 324.99 73.70 o 15 5 1 0.11 13.66 88.56 o -15 6 1 18.67 -79.20 52.80 o -14 6 1 718.23 1144.45 197.93 o -13 6 1 3.24 11.94 41.64 o -12 6 1 2328.74 2617.79 136.75 o -11 6 1 9.79 25.99 30.74 o -10 6 1 750.03 775.59 77.00 o -9 6 1 4.66 12.23 22.10 o -8 6 1 3.58 -9.50 12.99 o -7 6 1 1767.89 1627.20 126.03 o -6 6 1 104.15 72.29 16.50 o -5 6 1 17939.13 18975.06 255.46 o -4 6 1 3930.40 4042.64 87.55 o -3 6 1 17281.35 17936.32 236.45 o -2 6 1 1572.10 1233.68 43.01 o -1 6 1 3035.94 3439.07 97.88 o 0 6 1 703.72 734.27 29.41 o 1 6 1 233.96 223.58 23.16 o 2 6 1 7563.83 7189.56 118.01 o 3 6 1 9350.57 9305.42 143.74 o 4 6 1 15949.40 17198.92 230.65 o 5 6 1 16686.77 17639.74 239.20 o 6 6 1 1347.58 1387.84 52.77 o 7 6 1 1790.51 1745.97 60.79 o 8 6 1 4.58 12.05 15.94 o 9 6 1 235.84 197.77 43.84 o 10 6 1 856.30 740.66 261.29 o 11 6 1 804.80 847.33 132.76 o 12 6 1 2141.97 2323.39 177.39 o 13 6 1 95.82 66.88 91.72 o 14 6 1 718.23 845.44 121.75 o 15 6 1 5.50 -15.74 37.42 o -15 7 1 229.69 324.36 110.13 o -14 7 1 65.86 63.66 78.75 o -13 7 1 14.20 -18.69 41.06 o -12 7 1 95.15 81.57 45.09 o -11 7 1 13.26 41.25 31.96 o -10 7 1 3.08 6.83 25.99 o -9 7 1 837.68 874.16 76.28 o -8 7 1 1105.15 1073.85 55.16 o -7 7 1 86.53 60.73 18.21 o -6 7 1 510.28 413.76 35.29 o -5 7 1 99.45 116.58 19.21 o -4 7 1 11.31 -1.97 9.94 o -3 7 1 450.51 424.95 43.37 o -2 7 1 3421.18 3337.60 77.07 o -1 7 1 356.58 365.75 48.22 o 0 7 1 2559.09 2270.15 98.15 o 1 7 1 5072.07 5335.73 86.20 o 2 7 1 3005.53 2932.17 56.81 o 3 7 1 278.89 221.67 22.40 o 4 7 1 1070.90 1142.00 55.21 o 5 7 1 13.40 -0.88 15.84 o 6 7 1 1011.63 983.92 48.40 o 7 7 1 908.27 931.93 60.24 o 8 7 1 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