#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:59:08 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180812 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/43/2014314.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_2014314_Fobs loop_ _publ_author_name 'Feng, Si-Si' 'Lu, Li-Ping' 'Wang, Shu-Xia' 'Li, Li' 'Zhu, Miao-Li' _publ_section_title ; cis-Dichloro[tris(2-benzimidazolylmethyl)amine]iron(III) chloride ethanol dihydrate: hydrogen bonding changing the arrangement of tapes built from \p--\p and C---H···\p interactions ; _journal_coeditor_code BM3001 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m105 _journal_page_last m108 _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 103.791 _cell_angle_gamma 90.000 _cell_length_a 10.3541 _cell_length_b 13.5873 _cell_length_c 21.7460 _exptl_crystal_F_000 1348.00 _reflns_d_resolution_high 0.8409 _cod_data_source_file bm3001Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' FSS47-14 in P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 257.75 _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 1 0 0 53720.49 57421.50 1412.22 o 2 0 0 9832.60 10675.90 196.11 o 3 0 0 2119.19 2357.74 47.87 o 4 0 0 5504.21 5746.13 100.81 o 5 0 0 23546.65 25643.16 762.49 o 6 0 0 959.78 863.03 28.12 o 7 0 0 216.53 278.60 36.43 o 8 0 0 675.69 621.93 49.43 o 9 0 0 44.49 103.15 42.49 o 10 0 0 904.91 747.50 96.28 o 11 0 0 670.56 594.61 93.23 o 1 1 0 1123.97 1228.45 26.86 o 2 1 0 8414.29 9372.89 110.89 o 3 1 0 27933.96 30651.16 283.72 o 4 1 0 8350.38 8390.87 88.00 o 5 1 0 3397.45 3518.11 67.11 o 6 1 0 200.04 206.44 12.00 o 7 1 0 2215.15 2178.25 50.40 o 8 1 0 882.73 932.01 39.33 o 9 1 0 193.56 171.88 22.64 o 10 1 0 163.39 188.05 41.43 o 11 1 0 1.73 25.46 27.25 o 1 2 0 6609.89 7686.62 116.05 o 2 2 0 66434.79 75735.79 913.83 o 3 2 0 49273.08 54345.15 662.94 o 4 2 0 1551.96 1350.37 75.41 o 5 2 0 2331.61 2664.29 49.06 o 6 2 0 461.71 432.84 21.12 o 7 2 0 126.19 144.50 21.54 o 8 2 0 16.00 20.52 32.96 o 9 2 0 295.92 177.58 106.55 o 10 2 0 1193.57 1203.66 82.91 o 11 2 0 123.96 175.07 41.29 o 1 3 0 2941.96 3113.81 55.63 o 2 3 0 1605.25 1632.13 27.16 o 3 3 0 374.35 435.48 31.33 o 4 3 0 1022.04 931.67 26.34 o 5 3 0 13447.05 13485.37 210.20 o 6 3 0 5937.94 6134.68 93.38 o 7 3 0 812.37 761.03 36.41 o 8 3 0 246.95 271.76 28.12 o 9 3 0 117.69 112.48 21.10 o 10 3 0 39.73 32.85 19.28 o 11 3 0 26.18 16.62 45.89 o 0 4 0 12.84 0.00 7.10 o 1 4 0 330.37 299.99 23.94 o 2 4 0 1040.99 1115.92 42.81 o 3 4 0 2032.67 1991.11 33.34 o 4 4 0 1496.35 1456.92 32.14 o 5 4 0 1811.50 1748.04 38.78 o 6 4 0 47.10 13.02 14.54 o 7 4 0 81.84 22.65 13.57 o 8 4 0 1578.58 1489.77 72.30 o 9 4 0 7.16 2.76 25.95 o 10 4 0 61.75 62.49 21.02 o 11 4 0 7.35 25.14 21.18 o 1 5 0 9301.73 10270.76 263.63 o 2 5 0 3252.14 3368.93 56.91 o 3 5 0 23.20 49.66 7.86 o 4 5 0 119.26 164.90 10.12 o 5 5 0 166.48 206.74 21.26 o 6 5 0 842.40 857.66 38.44 o 7 5 0 1230.24 1130.46 45.49 o 8 5 0 1970.71 2006.61 92.92 o 9 5 0 33.20 38.37 23.50 o 10 5 0 215.58 246.15 52.30 o 11 5 0 273.93 269.20 33.26 o 0 6 0 65.97 0.00 7.86 o 1 6 0 2485.49 3003.91 55.89 o 2 6 0 2018.59 2051.58 77.69 o 3 6 0 1344.23 1463.28 32.12 o 4 6 0 680.63 649.28 19.53 o 5 6 0 1743.92 1531.69 47.48 o 6 6 0 487.91 501.41 31.92 o 7 6 0 385.61 403.47 31.55 o 8 6 0 626.04 594.69 38.80 o 9 6 0 173.03 128.00 41.01 o 10 6 0 395.87 435.31 47.65 o 11 6 0 704.15 755.24 49.99 o 1 7 0 3488.07 3587.89 63.75 o 2 7 0 522.64 572.56 21.85 o 3 7 0 2064.66 2194.17 48.01 o 4 7 0 149.77 120.27 17.39 o 5 7 0 2741.10 2513.93 104.72 o 6 7 0 719.37 655.33 36.46 o 7 7 0 4.92 6.06 15.84 o 8 7 0 2212.72 2166.99 69.10 o 9 7 0 504.86 604.44 43.41 o 10 7 0 0.58 0.00 22.36 o 0 8 0 10478.82 10030.81 308.14 o 1 8 0 7482.61 7823.38 110.79 o 2 8 0 5515.63 5414.74 84.08 o 3 8 0 2148.06 1992.72 43.29 o 4 8 0 385.59 440.26 32.56 o 5 8 0 21.91 30.67 19.89 o 6 8 0 989.76 958.89 44.32 o 7 8 0 584.44 549.27 37.43 o 8 8 0 14.41 20.71 19.55 o 9 8 0 6.80 3.98 20.06 o 10 8 0 1.56 17.99 26.96 o 1 9 0 1239.32 1196.29 50.77 o 2 9 0 873.46 872.68 30.30 o 3 9 0 1968.17 1965.66 52.66 o 4 9 0 834.85 847.68 44.52 o 5 9 0 114.91 123.77 24.85 o 6 9 0 15.09 41.75 21.44 o 7 9 0 4.07 0.00 17.21 o 8 9 0 322.09 376.44 36.47 o 9 9 0 320.95 357.19 38.37 o 0 10 0 4776.89 4752.77 140.34 o 1 10 0 4536.58 4348.51 77.57 o 2 10 0 1363.80 1314.23 95.93 o 3 10 0 604.71 535.30 44.25 o 4 10 0 151.10 185.93 27.80 o 5 10 0 955.78 780.80 48.86 o 6 10 0 286.66 298.69 36.26 o 7 10 0 19.75 0.00 25.66 o 8 10 0 158.74 144.21 41.01 o 9 10 0 2.75 35.08 27.25 o 1 11 0 346.48 354.11 27.91 o 2 11 0 57.56 69.21 24.85 o 3 11 0 118.76 146.32 33.74 o 4 11 0 49.89 76.90 29.36 o 5 11 0 1186.07 1099.60 75.57 o 6 11 0 1991.05 1927.47 193.74 o 7 11 0 712.51 618.47 64.98 o 8 11 0 45.70 92.35 37.23 o 0 12 0 766.63 641.21 52.35 o 1 12 0 116.44 162.54 27.04 o 2 12 0 649.53 555.97 51.65 o 3 12 0 1824.72 1663.40 87.25 o 4 12 0 678.21 707.48 63.78 o 5 12 0 751.21 715.48 66.67 o 6 12 0 41.64 44.68 29.62 o 7 12 0 174.22 247.19 59.43 o 8 12 0 417.92 436.69 63.70 o 1 13 0 212.97 157.49 45.30 o 2 13 0 32.35 0.00 25.77 o 3 13 0 113.49 119.98 38.72 o 4 13 0 822.35 934.29 142.28 o 5 13 0 1448.53 1635.72 95.89 o 6 13 0 724.83 896.46 78.89 o 7 13 0 557.26 596.51 70.38 o 0 14 0 290.15 279.15 62.56 o 1 14 0 486.36 459.66 42.74 o 2 14 0 742.15 830.92 68.54 o 3 14 0 608.47 674.21 65.76 o 4 14 0 7.53 0.00 26.14 o 5 14 0 147.49 194.66 47.04 o 1 15 0 56.36 82.62 48.29 o 2 15 0 524.52 562.90 62.57 o 3 15 0 732.10 669.69 68.44 o 4 15 0 441.22 554.99 67.30 o 0 16 0 264.17 257.63 67.21 o 1 16 0 167.24 200.03 64.01 o -12 1 1 1.34 0.00 28.96 o -11 1 1 28.27 46.56 31.82 o -10 1 1 3.95 1.60 24.52 o -9 1 1 855.63 789.08 39.30 o -8 1 1 1324.94 1392.50 65.20 o -7 1 1 53.40 32.92 19.06 o -6 1 1 483.42 530.85 17.37 o -5 1 1 2298.03 2199.59 62.54 o -4 1 1 1111.01 1259.38 24.29 o -3 1 1 4910.90 5000.48 67.51 o -2 1 1 9600.29 10536.11 137.38 o -1 1 1 470.82 362.87 31.81 o 0 1 1 744.53 612.15 17.39 o 1 1 1 2233.63 2557.58 44.93 o 2 1 1 14392.69 16062.66 203.48 o 3 1 1 10663.37 12167.34 162.69 o 4 1 1 2268.29 2340.99 49.90 o 5 1 1 374.05 349.59 13.30 o 6 1 1 0.48 2.23 6.78 o 7 1 1 0.08 0.00 9.16 o 8 1 1 2.17 0.00 13.01 o 9 1 1 272.10 285.43 27.18 o 10 1 1 621.15 688.72 65.69 o 11 1 1 74.03 54.25 31.04 o -11 2 1 285.53 279.65 50.16 o -10 2 1 1735.05 1883.62 137.09 o -9 2 1 91.02 92.21 21.65 o -8 2 1 0.73 0.00 12.19 o -7 2 1 13.88 14.73 11.75 o -6 2 1 343.24 350.61 19.66 o -5 2 1 4143.71 4251.58 67.80 o -4 2 1 16474.61 17419.98 331.85 o -3 2 1 11102.76 12503.30 149.70 o -2 2 1 5245.16 6012.76 76.20 o -1 2 1 8925.44 9732.17 166.07 o 0 2 1 118.10 68.44 27.04 o 1 2 1 268.71 274.49 11.75 o 2 2 1 7209.96 7648.09 154.63 o 3 2 1 116.54 101.96 9.38 o 4 2 1 267.11 255.54 12.26 o 5 2 1 1397.96 1493.37 32.78 o 6 2 1 1432.14 1300.45 34.57 o 7 2 1 24.12 33.73 15.48 o 8 2 1 699.56 642.60 64.88 o 9 2 1 39.17 39.24 17.15 o 10 2 1 763.68 635.83 65.75 o 11 2 1 664.65 783.17 75.32 o -11 3 1 231.66 317.48 53.34 o -10 3 1 219.26 264.29 29.65 o -9 3 1 2.32 4.89 14.19 o -8 3 1 1046.84 1066.47 51.94 o -7 3 1 461.29 476.53 30.26 o -6 3 1 707.97 597.88 24.81 o -5 3 1 5959.36 6014.31 133.06 o -4 3 1 3169.86 3045.17 51.72 o -3 3 1 17290.44 18570.78 216.18 o -2 3 1 132.50 150.60 10.94 o -1 3 1 6595.53 6741.22 92.96 o 0 3 1 3482.41 3541.69 77.76 o 1 3 1 2286.23 2494.12 36.32 o 2 3 1 2894.34 3007.24 159.20 o 3 3 1 1381.71 1255.02 38.73 o 4 3 1 10671.87 10998.20 154.01 o 5 3 1 12739.79 13802.27 265.11 o 6 3 1 2764.68 2688.54 57.65 o 7 3 1 4395.83 4219.49 88.86 o 8 3 1 1474.85 1649.91 55.17 o 9 3 1 649.09 711.64 49.64 o 10 3 1 225.11 251.33 29.92 o 11 3 1 162.08 125.89 40.34 o -11 4 1 441.57 440.57 38.51 o -10 4 1 434.55 451.87 36.50 o -9 4 1 1359.46 1305.32 51.12 o -8 4 1 3905.57 3964.22 108.85 o -7 4 1 2310.58 2149.32 153.42 o -6 4 1 8206.47 8240.13 118.50 o -5 4 1 5521.15 6410.19 94.52 o -4 4 1 224.11 304.97 15.94 o -3 4 1 2499.98 2343.65 41.40 o -2 4 1 2180.59 1914.85 38.08 o -1 4 1 4126.64 4645.53 71.03 o 0 4 1 1501.09 1542.75 46.77 o 1 4 1 822.53 828.44 21.89 o 2 4 1 14034.61 14239.13 296.88 o 3 4 1 243.77 259.22 14.06 o 4 4 1 2282.76 2351.52 62.39 o 5 4 1 1468.81 1503.30 59.15 o 6 4 1 901.75 896.34 36.97 o 7 4 1 34.55 18.99 14.53 o 8 4 1 3387.95 3335.47 82.41 o 9 4 1 2419.15 2322.00 85.17 o 10 4 1 874.32 865.03 75.39 o 11 4 1 34.71 57.41 35.04 o -11 5 1 87.91 108.46 25.77 o -10 5 1 13.83 0.00 16.92 o -9 5 1 141.03 152.69 30.52 o -8 5 1 1346.05 1251.24 73.18 o -7 5 1 1202.71 1144.70 45.27 o -6 5 1 7742.65 7618.38 132.55 o -5 5 1 8882.33 9034.82 124.65 o -4 5 1 5977.97 5792.28 74.82 o -3 5 1 3298.62 3208.43 53.33 o -2 5 1 182.24 124.69 11.72 o -1 5 1 402.04 396.62 17.65 o 0 5 1 4.84 2.94 7.70 o 1 5 1 2034.15 2372.71 45.51 o 2 5 1 906.23 997.64 23.15 o 3 5 1 1720.22 1727.83 34.55 o 4 5 1 8102.48 8509.20 155.07 o 5 5 1 10172.20 10007.54 182.02 o 6 5 1 5374.43 5156.61 101.42 o 7 5 1 2057.53 2019.15 60.87 o 8 5 1 4248.97 4180.44 139.93 o 9 5 1 972.62 937.74 58.49 o 10 5 1 187.17 277.38 40.67 o 11 5 1 2.03 1.90 19.76 o -11 6 1 286.27 309.18 36.79 o -10 6 1 1123.12 1052.56 74.38 o -9 6 1 2351.21 2336.73 73.79 o -8 6 1 2345.20 2252.57 103.46 o -7 6 1 206.12 217.58 25.97 o -6 6 1 153.18 146.70 21.68 o -5 6 1 213.79 237.31 22.93 o -4 6 1 3513.56 3459.78 52.67 o -3 6 1 2566.72 2949.68 58.11 o -2 6 1 5201.97 5481.29 88.80 o -1 6 1 5049.60 4709.06 78.11 o 0 6 1 150.28 117.52 14.39 o 1 6 1 593.57 569.18 27.36 o 2 6 1 2948.90 3274.30 58.72 o 3 6 1 1739.01 1564.45 35.36 o 4 6 1 1763.90 1576.99 65.25 o 5 6 1 334.16 312.07 24.78 o 6 6 1 482.29 438.92 30.58 o 7 6 1 363.31 367.23 30.79 o 8 6 1 215.54 241.88 29.08 o 9 6 1 387.34 401.56 74.94 o 10 6 1 174.38 187.90 35.64 o -10 7 1 174.43 195.24 45.89 o -9 7 1 819.78 903.99 50.12 o -8 7 1 1239.94 1286.93 53.96 o -7 7 1 166.98 181.76 25.22 o -6 7 1 568.16 599.05 39.07 o -5 7 1 1507.59 1350.25 67.29 o -4 7 1 1214.78 978.88 47.21 o -3 7 1 2720.87 2459.59 46.91 o -2 7 1 5589.93 5724.90 95.04 o -1 7 1 686.62 644.09 25.70 o 0 7 1 2377.91 2235.21 103.64 o 1 7 1 5.02 1.81 9.30 o 2 7 1 2546.68 2757.39 55.12 o 3 7 1 3021.68 2977.62 67.05 o 4 7 1 29.61 21.12 15.23 o 5 7 1 1761.96 1635.21 50.93 o 6 7 1 267.19 271.10 26.90 o 7 7 1 329.80 344.94 30.87 o 8 7 1 321.00 406.14 37.19 o 9 7 1 697.64 767.00 47.56 o 10 7 1 1300.16 1223.01 71.84 o -10 8 1 955.56 967.39 68.62 o -9 8 1 451.06 441.10 39.94 o -8 8 1 246.75 254.53 31.12 o -7 8 1 30.69 33.98 20.42 o -6 8 1 17.12 19.71 15.78 o -5 8 1 11.35 26.34 17.21 o -4 8 1 10.85 0.00 13.75 o -3 8 1 327.27 311.37 23.65 o -2 8 1 148.54 128.03 14.22 o -1 8 1 2580.91 2690.26 58.58 o 0 8 1 7584.26 7285.62 165.28 o 1 8 1 3484.18 2894.24 68.44 o 2 8 1 3694.28 3513.22 68.06 o 3 8 1 152.21 178.56 21.20 o 4 8 1 201.30 174.73 25.86 o 5 8 1 1.63 10.56 14.32 o 6 8 1 27.90 58.60 18.81 o 7 8 1 1000.47 1034.02 47.59 o 8 8 1 65.66 74.16 23.49 o 9 8 1 116.12 192.22 31.80 o 10 8 1 518.86 602.59 56.61 o -10 9 1 12.45 34.64 27.28 o -9 9 1 2.61 0.00 18.60 o -8 9 1 210.68 212.71 30.48 o -7 9 1 484.01 498.37 43.03 o -6 9 1 59.66 51.76 21.93 o -5 9 1 2973.89 2966.63 87.77 o -4 9 1 2158.78 2183.91 110.41 o -3 9 1 1936.75 1891.46 99.72 o -2 9 1 792.58 699.62 31.06 o -1 9 1 256.62 240.07 18.80 o 0 9 1 846.84 667.22 54.31 o 1 9 1 517.03 521.85 27.27 o 2 9 1 202.55 227.03 20.26 o 3 9 1 55.63 50.72 14.83 o 4 9 1 225.71 257.42 29.88 o 5 9 1 85.57 107.98 24.13 o 6 9 1 342.98 284.19 29.11 o 7 9 1 1870.57 1862.20 68.83 o 8 9 1 1058.80 1081.81 53.97 o 9 9 1 353.83 389.33 39.00 o -9 10 1 132.16 174.03 43.72 o -8 10 1 299.06 291.88 51.06 o -7 10 1 736.49 765.77 67.54 o -6 10 1 68.20 62.49 30.38 o -5 10 1 57.41 50.53 29.72 o -4 10 1 1338.97 1468.95 77.98 o -3 10 1 4646.83 4570.26 209.20 o -2 10 1 1554.89 1428.42 46.34 o -1 10 1 781.80 695.15 46.65 o 0 10 1 1381.54 1310.87 44.55 o 1 10 1 42.37 48.55 14.56 o 2 10 1 1375.50 1458.52 47.22 o 3 10 1 2842.37 2948.25 87.30 o 4 10 1 2085.89 2071.30 72.29 o 5 10 1 2384.90 2247.81 78.40 o 6 10 1 0.11 9.10 18.85 o 7 10 1 98.78 93.98 27.97 o 8 10 1 41.81 41.62 22.59 o 9 10 1 3.15 0.00 23.99 o -8 11 1 38.45 16.46 54.09 o -7 11 1 238.82 195.62 44.31 o -6 11 1 622.08 581.84 61.97 o -5 11 1 118.47 77.83 32.47 o -4 11 1 3.10 3.51 23.77 o -3 11 1 981.89 1052.71 98.07 o -2 11 1 2466.70 2462.91 89.94 o -1 11 1 148.32 189.78 22.88 o 0 11 1 177.11 96.02 27.48 o 1 11 1 10.94 23.43 13.41 o 2 11 1 849.27 840.06 46.44 o 3 11 1 1696.18 1518.57 79.90 o 4 11 1 45.69 66.98 28.80 o 5 11 1 764.39 808.62 66.41 o 6 11 1 886.47 928.14 73.80 o 7 11 1 101.09 83.65 34.74 o 8 11 1 9.62 9.08 49.59 o -8 12 1 27.63 21.02 34.35 o -7 12 1 52.14 49.65 35.14 o -6 12 1 6.07 0.00 26.09 o -5 12 1 472.65 451.40 56.24 o -4 12 1 347.33 377.66 142.51 o -3 12 1 233.00 219.89 40.37 o -2 12 1 206.45 172.35 28.09 o -1 12 1 37.88 46.16 20.14 o 0 12 1 819.97 799.39 46.13 o 1 12 1 808.46 866.48 48.42 o 2 12 1 2480.90 2395.53 101.84 o 3 12 1 171.97 140.50 60.65 o 4 12 1 4.74 0.00 31.20 o 5 12 1 301.20 320.99 65.50 o 6 12 1 147.24 149.33 39.98 o 7 12 1 9.26 0.00 27.44 o -7 13 1 196.50 189.00 45.74 o -6 13 1 26.63 0.00 29.14 o -5 13 1 6.25 0.00 29.23 o -4 13 1 115.79 118.12 36.60 o -3 13 1 1.56 5.89 25.37 o -2 13 1 66.23 92.55 32.68 o -1 13 1 1064.57 983.02 67.71 o 0 13 1 642.71 509.36 92.92 o 1 13 1 183.45 170.43 29.61 o 2 13 1 652.03 717.27 61.82 o 3 13 1 322.15 380.74 52.19 o 4 13 1 202.86 199.86 43.36 o 5 13 1 269.03 370.64 56.67 o 6 13 1 22.97 66.65 34.08 o -6 14 1 53.73 66.59 36.91 o -5 14 1 0.61 13.50 30.94 o -4 14 1 10.78 32.46 31.80 o -3 14 1 2.95 0.00 28.53 o -2 14 1 2.86 0.00 23.87 o -1 14 1 75.63 124.53 35.61 o 0 14 1 414.21 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