#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/59/2235938.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_2235938_Fobs loop_ _publ_author_name 'Liu, Yuan-Yuan' 'Yang, Pan' 'Ding, Bin' _publ_section_title ; The monoclinic form of di-\m-aqua-bis[diaquabis(thiocyanato-\kN)iron(II)]--1,4-bis(4H-1,2,4-triazol-4-yl)benzene (1/3) ; _journal_coeditor_code PK2413 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1036 _journal_page_last m1037 _journal_volume 68 _journal_year 2012 _space_group_IT_number 13 _symmetry_space_group_name_Hall '-P 2yc' _symmetry_space_group_name_H-M 'P 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 97.212 _cell_angle_gamma 90.000 _cell_length_a 7.8283 _cell_length_b 14.1978 _cell_length_c 19.8456 _exptl_crystal_F_000 1116.00 _reflns_d_resolution_high 0.8406 _[local]_cod_data_source_file pk2413Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' N120413A in P2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 672.59 _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, -y, -z' 'x, -y, 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 1175.76 1060.88 75.78 o 2 0 0 44091.39 55062.75 3382.90 o 3 0 0 11405.56 13975.42 866.02 o 4 0 0 1765.30 2040.56 140.73 o 5 0 0 2727.49 3047.40 157.15 o 6 0 0 2200.70 2830.54 167.79 o 7 0 0 22350.30 24606.62 1146.52 o 8 0 0 2588.21 2549.35 243.57 o 9 0 0 11026.17 11090.49 833.55 o 0 1 0 727.83 671.17 43.30 o 1 1 0 6197.87 5723.60 250.49 o 2 1 0 75.87 101.40 14.37 o 3 1 0 80.87 92.35 12.84 o 4 1 0 17.18 1.62 11.14 o 5 1 0 219.44 233.98 31.04 o 6 1 0 472.17 518.64 39.84 o 7 1 0 105.52 79.41 21.84 o 8 1 0 1036.13 983.17 120.74 o 9 1 0 125.45 190.41 53.17 o 0 2 0 180.70 173.20 16.24 o 1 2 0 2825.26 2430.10 110.79 o 2 2 0 554.18 621.83 29.82 o 3 2 0 9.31 2.32 7.88 o 4 2 0 126.56 142.27 17.08 o 5 2 0 142.60 163.00 22.00 o 6 2 0 31.07 48.08 19.04 o 7 2 0 65.68 71.23 26.96 o 8 2 0 426.30 452.63 49.88 o 9 2 0 99.10 35.57 38.97 o 0 3 0 8132.19 9140.56 448.67 o 1 3 0 52455.32 57836.90 1955.97 o 2 3 0 6912.74 7576.50 283.45 o 3 3 0 4068.27 4641.56 179.06 o 4 3 0 1235.54 1510.46 66.62 o 5 3 0 168.23 193.85 25.28 o 6 3 0 534.32 568.08 43.44 o 7 3 0 5245.12 5977.49 253.41 o 8 3 0 2941.58 3042.33 147.98 o 9 3 0 4697.32 4849.80 221.68 o 0 4 0 4136.02 3195.23 221.92 o 1 4 0 585.27 532.97 24.01 o 2 4 0 547.11 538.28 29.82 o 3 4 0 11.53 17.86 11.14 o 4 4 0 1.53 6.77 8.84 o 5 4 0 214.07 240.12 23.81 o 6 4 0 40.51 50.88 43.30 o 7 4 0 778.39 862.24 76.72 o 8 4 0 1.96 -34.17 22.78 o 0 5 0 6837.78 6286.96 251.81 o 1 5 0 1446.31 1311.91 51.49 o 2 5 0 111.79 89.38 11.95 o 3 5 0 152.49 162.63 35.66 o 4 5 0 1.34 -16.71 11.14 o 5 5 0 175.27 212.16 48.71 o 6 5 0 196.51 251.58 86.60 o 7 5 0 103.49 116.80 36.21 o 8 5 0 293.79 310.42 46.19 o 0 6 0 33123.25 33371.73 1319.87 o 1 6 0 26736.54 29747.60 908.84 o 2 6 0 13688.35 14021.25 472.28 o 3 6 0 4551.94 5019.63 176.23 o 4 6 0 48.44 42.13 15.00 o 5 6 0 1173.99 1247.72 83.94 o 6 6 0 3295.73 3350.07 181.04 o 7 6 0 329.49 374.68 110.96 o 8 6 0 13148.83 13538.45 546.81 o 0 7 0 12151.89 13026.27 519.79 o 1 7 0 595.40 723.12 32.54 o 2 7 0 61.63 65.16 11.86 o 3 7 0 4.14 -12.11 17.97 o 4 7 0 76.11 81.19 22.28 o 5 7 0 148.50 193.72 37.89 o 6 7 0 19.19 25.98 28.51 o 7 7 0 38.14 81.19 37.70 o 8 7 0 71.36 78.06 34.16 o 0 8 0 2358.03 2386.34 108.24 o 1 8 0 1979.30 1934.07 69.62 o 2 8 0 324.20 308.63 23.45 o 3 8 0 132.44 120.59 21.09 o 4 8 0 30.83 95.25 31.38 o 5 8 0 218.95 192.87 32.19 o 6 8 0 88.90 97.43 43.30 o 7 8 0 143.80 158.93 41.58 o 8 8 0 474.51 356.11 75.78 o 0 9 0 21313.91 21607.63 861.62 o 1 9 0 21451.20 21799.75 672.48 o 2 9 0 2903.48 2697.93 94.77 o 3 9 0 2127.06 2522.71 308.64 o 4 9 0 571.59 611.41 49.87 o 5 9 0 575.95 569.34 51.46 o 6 9 0 680.49 710.36 62.01 o 7 9 0 6565.76 6713.70 427.60 o 0 10 0 976.17 1246.27 316.64 o 1 10 0 153.81 161.03 22.27 o 2 10 0 5.16 1.78 14.33 o 3 10 0 138.68 281.46 54.13 o 4 10 0 310.49 339.80 46.82 o 5 10 0 36.67 14.69 29.77 o 6 10 0 81.83 65.85 56.83 o 7 10 0 4.10 -6.31 40.59 o 0 11 0 244.13 258.13 59.54 o 1 11 0 843.87 950.19 54.65 o 2 11 0 3.09 3.79 20.07 o 3 11 0 4.17 31.70 43.30 o 4 11 0 69.79 75.78 32.36 o 5 11 0 67.98 64.31 32.36 o 6 11 0 23.54 -11.46 32.36 o 7 11 0 47.09 89.95 40.05 o 0 12 0 17078.05 17719.68 881.70 o 1 12 0 5348.33 5297.36 200.77 o 2 12 0 3393.26 3244.98 158.86 o 3 12 0 1169.21 1193.40 184.03 o 4 12 0 129.91 214.62 43.30 o 5 12 0 581.40 556.29 66.24 o 6 12 0 1156.80 1134.55 101.44 o 0 13 0 4940.19 4803.29 400.54 o 1 13 0 213.09 274.35 47.60 o 2 13 0 52.20 66.03 34.19 o 3 13 0 7.79 -28.42 24.36 o 4 13 0 10.28 -13.53 29.77 o 5 13 0 92.65 97.14 35.02 o 0 14 0 462.08 725.29 135.32 o 1 14 0 1180.43 1238.56 102.28 o 2 14 0 323.44 355.04 46.53 o 3 14 0 253.71 271.38 56.83 o 4 14 0 17.54 110.42 37.70 o 5 14 0 37.33 105.55 38.27 o 0 15 0 2322.84 2024.33 232.74 o 1 15 0 5340.26 4950.51 237.12 o 2 15 0 954.49 1022.11 118.44 o 3 15 0 551.73 485.71 61.00 o 4 15 0 3.23 41.50 33.81 o 0 16 0 11.69 178.62 92.01 o 1 16 0 6.32 26.85 47.73 o 2 16 0 301.12 422.52 94.49 o -9 1 1 537.89 525.06 110.96 o -8 1 1 1833.25 2092.96 133.55 o -7 1 1 171.61 187.11 26.05 o -6 1 1 75.74 82.17 30.85 o -5 1 1 273.88 302.38 26.11 o -4 1 1 66.56 104.76 18.94 o -3 1 1 14.41 4.33 9.01 o -2 1 1 32.05 49.80 11.48 o -1 1 1 22185.74 21684.31 945.25 o 0 1 1 4334.74 3995.34 175.93 o 1 1 1 2271.55 2194.38 97.54 o 2 1 1 571.38 627.44 28.43 o 3 1 1 97.71 111.67 12.06 o 4 1 1 996.52 1024.50 45.06 o 5 1 1 28.28 32.36 13.61 o 6 1 1 6802.54 7066.21 243.76 o 7 1 1 496.63 444.89 48.23 o 8 1 1 1741.72 1895.69 159.67 o 9 1 1 236.76 280.95 110.96 o -9 2 1 86.98 21.86 40.78 o -8 2 1 924.68 876.65 70.77 o -7 2 1 8.02 22.46 19.64 o -6 2 1 239.25 275.84 28.97 o -5 2 1 177.85 234.77 38.75 o -4 2 1 9.13 22.80 13.76 o -3 2 1 235.08 199.29 17.08 o -2 2 1 11895.84 12395.98 457.64 o -1 2 1 11781.70 9802.32 494.99 o 0 2 1 13.54 5.41 5.41 o 1 2 1 673.24 599.41 29.91 o 2 2 1 644.69 635.86 41.49 o 3 2 1 22.61 19.99 8.32 o 4 2 1 570.50 543.56 32.67 o 5 2 1 250.98 317.63 27.17 o 6 2 1 100.92 126.25 21.96 o 7 2 1 164.82 154.71 31.85 o 8 2 1 953.34 1076.94 77.50 o 9 2 1 9.46 -5.41 38.27 o -9 3 1 0.80 38.84 32.20 o -8 3 1 10.51 -12.79 23.81 o -7 3 1 2.37 -23.73 27.06 o -6 3 1 2.09 -6.96 15.75 o -5 3 1 0.04 -18.21 12.38 o -4 3 1 11.56 10.83 9.12 o -3 3 1 9.62 -5.41 7.88 o -2 3 1 7.76 -12.03 8.02 o -1 3 1 27.17 9.69 7.60 o 0 3 1 33.72 27.06 7.40 o 1 3 1 8.46 -2.90 7.03 o 2 3 1 3.47 -18.32 12.21 o 3 3 1 19.94 -5.83 9.03 o 4 3 1 8.81 2.71 8.84 o 5 3 1 4.23 16.97 15.00 o 6 3 1 9.54 11.11 20.67 o 7 3 1 8.39 4.67 23.81 o 8 3 1 2.48 -35.21 23.48 o 9 3 1 11.72 0.00 38.27 o -9 4 1 33.95 10.81 30.94 o -8 4 1 60.57 72.28 29.82 o -7 4 1 34.25 25.62 28.51 o -6 4 1 332.56 282.30 42.90 o -5 4 1 470.94 505.87 35.92 o -4 4 1 59.38 76.35 17.08 o -3 4 1 586.28 600.93 33.62 o -2 4 1 9948.06 9760.76 326.26 o -1 4 1 1135.52 1152.24 52.98 o 0 4 1 5090.85 4237.69 181.91 o 1 4 1 341.10 308.98 17.91 o 2 4 1 1211.17 1185.89 51.33 o 3 4 1 247.70 291.00 22.00 o 4 4 1 354.51 422.11 30.64 o 5 4 1 164.18 172.44 22.00 o 6 4 1 1481.65 1356.95 96.03 o 7 4 1 3350.72 3225.98 151.17 o 8 4 1 16.38 34.97 28.68 o -8 5 1 669.77 596.87 68.89 o -7 5 1 277.56 312.19 49.06 o -6 5 1 1.46 32.48 26.79 o -5 5 1 10.93 24.39 29.97 o -4 5 1 500.57 504.07 35.41 o -3 5 1 1025.70 855.82 44.80 o -2 5 1 223.94 187.71 15.41 o -1 5 1 5058.38 5607.47 177.75 o 0 5 1 14340.73 13548.22 550.00 o 1 5 1 2334.15 2400.19 168.09 o 2 5 1 720.60 763.20 57.03 o 3 5 1 0.41 31.39 11.14 o 4 5 1 1259.96 1313.90 125.98 o 5 5 1 647.49 467.61 50.72 o 6 5 1 992.01 1031.63 181.32 o 7 5 1 1594.70 1470.34 101.61 o 8 5 1 1668.80 1622.49 102.27 o -8 6 1 6.55 64.95 37.70 o -7 6 1 0.49 0.00 28.51 o -6 6 1 0.01 0.00 26.79 o -5 6 1 35.01 43.30 24.66 o -4 6 1 20.17 24.28 15.93 o -3 6 1 37.30 20.86 10.30 o -2 6 1 73.95 82.38 12.02 o -1 6 1 104.24 127.21 11.71 o 0 6 1 127.87 121.98 14.36 o 1 6 1 3.84 12.86 8.84 o 2 6 1 35.52 21.38 10.75 o 3 6 1 3.69 19.24 15.88 o 4 6 1 2.00 -5.41 19.14 o 5 6 1 24.61 -2.71 22.96 o 6 6 1 5.06 22.01 28.51 o 7 6 1 19.67 29.08 27.78 o 8 6 1 39.89 102.80 49.75 o -8 7 1 162.04 245.44 81.19 o -7 7 1 78.80 40.74 36.21 o -6 7 1 103.07 39.92 29.91 o -5 7 1 349.91 316.12 64.95 o -4 7 1 61.60 59.18 14.55 o -3 7 1 674.20 749.03 39.74 o -2 7 1 1054.32 1132.84 45.02 o -1 7 1 4478.08 5119.10 148.26 o 0 7 1 14464.88 15493.05 430.68 o 1 7 1 52.40 36.30 10.34 o 2 7 1 0.79 -4.29 8.40 o 3 7 1 128.14 168.53 28.12 o 4 7 1 133.06 109.70 28.51 o 5 7 1 56.43 48.71 26.79 o 6 7 1 20.03 21.65 32.48 o 7 7 1 250.24 173.44 42.90 o 8 7 1 71.71 68.32 34.09 o -8 8 1 1129.03 1102.05 101.44 o -7 8 1 98.72 92.56 37.70 o -6 8 1 0.28 13.78 23.81 o -5 8 1 9.07 122.26 47.73 o -4 8 1 687.51 817.68 71.36 o -3 8 1 2396.92 2518.17 117.56 o -2 8 1 917.21 773.24 37.13 o -1 8 1 9253.47 10375.48 296.41 o 0 8 1 7550.51 8250.57 237.69 o 1 8 1 2679.69 2879.33 192.67 o 2 8 1 703.71 803.77 37.41 o 3 8 1 43.71 39.24 17.54 o 4 8 1 1064.86 1043.03 63.59 o 5 8 1 447.23 530.44 58.49 o 6 8 1 2889.39 2692.69 157.97 o 7 8 1 1621.21 1960.16 128.62 o 8 8 1 1672.22 1443.14 102.70 o -7 9 1 1.77 94.99 51.42 o -6 9 1 17.10 63.68 32.36 o -5 9 1 3.04 86.92 59.54 o -4 9 1 83.77 69.85 30.50 o -3 9 1 100.21 150.90 29.77 o -2 9 1 76.32 65.85 24.22 o -1 9 1 142.80 258.22 42.48 o 0 9 1 100.40 134.74 21.87 o 1 9 1 145.03 193.98 33.59 o 2 9 1 2.92 11.01 18.38 o 3 9 1 28.29 47.00 20.67 o 4 9 1 138.89 124.26 64.95 o 5 9 1 2.55 82.91 23.81 o 6 9 1 50.14 30.67 25.00 o 7 9 1 45.17 209.12 51.42 o -7 10 1 14.63 -0.32 32.48 o -6 10 1 535.07 525.52 92.01 o -5 10 1 7.63 24.18 28.51 o -4 10 1 160.27 197.39 37.70 o -3 10 1 7537.47 6691.68 345.92 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78.64 73.07 o 5 12 1 15.22 40.59 29.91 o 6 12 1 39.84 93.74 94.72 o -5 13 1 305.57 234.22 47.73 o -4 13 1 19.02 36.54 29.91 o -3 13 1 10.20 0.00 27.06 o -2 13 1 585.92 593.69 58.09 o -1 13 1 2088.72 1746.35 103.15 o 0 13 1 5188.42 4893.73 186.58 o 1 13 1 51.68 33.29 34.25 o 2 13 1 0.24 -1.03 20.86 o 3 13 1 4.22 23.45 28.51 o 4 13 1 97.83 75.49 35.02 o 5 13 1 7.28 16.24 43.30 o -5 14 1 173.52 409.82 119.08 o -4 14 1 1151.06 1349.29 189.44 o -3 14 1 981.01 899.89 186.74 o -2 14 1 2387.22 2716.33 157.11 o -1 14 1 6157.38 5932.25 274.15 o 0 14 1 3082.18 3339.04 167.74 o 1 14 1 1675.33 1841.48 205.68 o 2 14 1 256.21 410.10 114.52 o 3 14 1 2.50 166.72 40.05 o 4 14 1 845.67 730.92 79.07 o 5 14 1 718.17 624.78 75.40 o -4 15 1 98.26 128.25 127.20 o -3 15 1 26.12 37.89 51.42 o -2 15 1 80.89 98.87 33.68 o -1 15 1 144.99 478.00 105.55 o 0 15 1 49.71 160.94 62.25 o 1 15 1 76.46 249.85 126.51 o 2 15 1 1.36 13.35 32.57 o 3 15 1 2.48 51.72 31.97 o 4 15 1 0.06 108.25 59.54 o -2 16 1 1541.75 1748.51 114.76 o -1 16 1 7.16 -16.71 43.89 o 0 16 1 34.41 116.37 57.41 o 1 16 1 25.54 -15.16 48.71 o 2 16 1 19.64 64.79 32.93 o -9 0 2 1611.39 1585.90 200.27 o -8 0 2 249.40 315.79 49.06 o -7 0 2 4820.08 5343.16 272.71 o -6 0 2 10049.15 11869.91 752.36 o -5 0 2 25276.35 29304.01 1813.23 o -4 0 2 20318.97 24216.13 1499.30 o -3 0 2 47486.02 56681.12 3485.74 o -2 0 2 83794.32 102683.12 6311.13 o -1 0 2 2879.11 3518.21 227.33 o 0 0 2 2431.07 2386.97 151.55 o 1 0 2 8683.50 9298.91 579.15 o 2 0 2 3934.90 5167.08 243.52 o 3 0 2 14988.63 16345.50 750.46 o 4 0 2 41699.42 48140.02 2197.79 o 5 0 2 15484.11 16703.74 776.73 o 6 0 2 5448.76 5976.12 293.50 o 7 0 2 18283.90 19912.09 932.43 o 8 0 2 6271.81 6100.04 481.72 o 9 0 2 875.02 1001.34 156.97 o -9 1 2 232.39 175.91 53.58 o -8 1 2 0.63 -1.80 25.00 o -7 1 2 63.77 71.07 22.78 o -6 1 2 89.67 79.11 21.43 o -5 1 2 751.65 768.04 49.76 o -4 1 2 594.38 577.88 48.71 o -3 1 2 16.15 16.24 18.94 o -2 1 2 10.51 17.32 9.01 o -1 1 2 2862.74 2707.23 132.61 o 0 1 2 846.83 674.48 32.36 o 1 1 2 0.11 1.35 4.78 o 2 1 2 73.21 58.91 7.76 o 3 1 2 171.78 181.37 14.30 o 4 1 2 1505.60 1598.18 62.53 o 5 1 2 895.27 881.43 44.00 o 6 1 2 1650.18 1547.24 67.08 o 7 1 2 1.51 -7.58 22.28 o 8 1 2 162.22 202.51 55.40 o 9 1 2 11.93 25.52 48.71 o -9 2 2 32.33 40.44 30.94 o -8 2 2 12.42 8.33 25.92 o -7 2 2 9.87 -15.16 19.64 o -6 2 2 13.81 -8.28 17.19 o -5 2 2 38.17 56.17 15.00 o -4 2 2 115.50 95.57 16.91 o -3 2 2 29.13 52.23 11.48 o -2 2 2 2829.76 3074.98 141.46 o -1 2 2 902.40 805.90 39.84 o 0 2 2 329.38 301.13 18.01 o 1 2 2 267.39 278.01 48.71 o 2 2 2 379.20 432.38 24.09 o 3 2 2 1.15 13.87 7.76 o 4 2 2 28.47 23.17 11.02 o 5 2 2 59.87 68.38 16.43 o 6 2 2 23.71 29.63 20.67 o 7 2 2 2.07 0.46 23.42 o 8 2 2 51.89 28.08 26.18 o 9 2 2 55.15 -6.77 40.59 o -9 3 2 724.08 711.42 66.74 o -8 3 2 7.78 1.91 32.36 o -7 3 2 2235.59 2620.42 162.38 o -6 3 2 2440.88 2835.59 121.62 o -5 3 2 3536.40 3722.49 151.06 o -4 3 2 44460.39 52498.80 2399.71 o -3 3 2 730.59 1439.51 63.19 o -2 3 2 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