#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:04:37 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180820 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/51/2015173.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_2015173_Fobs loop_ _publ_author_name 'T\"ornroos, Karl W.' 'Chernyshov, Dmitry' 'Hostettler, Marc' 'B\"urgi, Hans-Beat' _publ_section_title ; Co-crystallized cis and trans isomers of dichlorobis(2-picolylamine)iron(II) ; _journal_coeditor_code LN1183 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m450 _journal_page_last m452 _journal_volume 61 _journal_year 2005 _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 107.565 _cell_angle_gamma 90.000 _cell_length_a 26.6257 _cell_length_b 6.6818 _cell_length_c 16.8821 _exptl_crystal_F_000 1408.00 _reflns_d_resolution_high 0.7547 _cod_data_source_file ln1183Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' FePicCL2 in C2/c 150K SADABS ABS.Corr. u*r = 0.27' _shelx_refln_list_code 4 _shelx_f_calc_maximum 425.75 _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, -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 4 0 0 50822.48 51880.08 451.79 o 6 0 0 0.67 -11.03 11.03 o 8 0 0 86252.50 94489.58 946.73 o 10 0 0 8.50 28.79 17.54 o 12 0 0 27707.37 28372.20 243.77 o 14 0 0 0.05 49.03 22.79 o 16 0 0 44623.39 44151.41 371.44 o 18 0 0 12.54 9.15 35.01 o 20 0 0 1330.37 1105.74 53.50 o 22 0 0 11.59 11.45 42.91 o 24 0 0 70.24 156.12 46.42 o 26 0 0 20.64 47.15 49.30 o 28 0 0 4690.03 4616.08 216.47 o 30 0 0 2.22 116.97 101.55 o 32 0 0 11733.73 12318.66 393.67 o 1 1 0 14411.29 14078.41 95.78 o 3 1 0 3660.66 3324.06 26.74 o 5 1 0 202.95 300.92 12.13 o 7 1 0 17348.10 18773.63 123.11 o 9 1 0 15483.83 16033.44 111.89 o 11 1 0 3033.73 2679.50 31.48 o 13 1 0 296.93 182.26 15.57 o 15 1 0 226.43 371.41 21.50 o 17 1 0 1641.36 1766.78 52.37 o 19 1 0 1515.97 1431.86 36.36 o 21 1 0 3977.56 3805.94 64.45 o 23 1 0 833.85 812.22 38.71 o 25 1 0 772.44 794.33 45.97 o 27 1 0 1588.38 1499.71 57.48 o 29 1 0 681.20 557.52 68.13 o 31 1 0 3.07 63.00 78.68 o 0 2 0 10407.80 10883.72 99.89 o 2 2 0 575.52 556.69 13.29 o 4 2 0 58191.89 61293.80 333.14 o 6 2 0 870.48 832.06 18.56 o 8 2 0 122821.39 130623.71 694.98 o 10 2 0 2133.65 2281.00 34.80 o 12 2 0 1566.61 1340.73 29.30 o 14 2 0 600.50 572.72 23.65 o 16 2 0 3790.18 4001.98 54.77 o 18 2 0 159.73 173.33 22.87 o 20 2 0 4545.22 4644.14 65.45 o 22 2 0 394.55 428.59 36.80 o 24 2 0 21838.03 21783.54 215.94 o 26 2 0 565.93 597.15 47.48 o 28 2 0 3394.12 3471.51 109.78 o 30 2 0 149.39 101.13 64.79 o 32 2 0 435.79 427.42 132.97 o 1 3 0 5085.17 4934.60 43.93 o 3 3 0 15535.84 15415.45 101.67 o 5 3 0 1210.87 1397.06 26.88 o 7 3 0 3180.59 3157.00 36.72 o 9 3 0 4311.24 4452.23 46.51 o 11 3 0 1364.88 1384.88 59.41 o 13 3 0 5225.14 4984.17 61.05 o 15 3 0 724.47 672.10 28.18 o 17 3 0 744.91 840.43 31.63 o 19 3 0 4058.07 3961.40 67.18 o 21 3 0 185.21 139.36 32.40 o 23 3 0 1104.51 1109.96 48.82 o 25 3 0 1533.29 1396.37 58.90 o 27 3 0 22.14 30.61 56.42 o 29 3 0 2813.92 2630.13 129.75 o 0 4 0 31442.82 31439.42 270.97 o 2 4 0 4832.22 4429.96 45.62 o 4 4 0 5568.05 5547.10 60.43 o 6 4 0 96.47 92.56 19.27 o 8 4 0 620.94 605.06 25.04 o 10 4 0 302.20 288.44 26.42 o 12 4 0 2658.52 2743.14 56.49 o 14 4 0 4268.16 4601.80 113.22 o 16 4 0 13702.51 13424.09 154.91 o 18 4 0 844.87 916.95 44.44 o 20 4 0 2303.79 2162.94 62.35 o 22 4 0 9.69 -12.72 36.55 o 24 4 0 141.17 194.17 47.07 o 26 4 0 1448.27 1332.56 66.86 o 28 4 0 467.83 555.80 70.23 o 1 5 0 6987.28 6731.55 83.14 o 3 5 0 184.00 213.26 24.84 o 5 5 0 4455.90 4355.86 65.83 o 7 5 0 929.63 937.13 38.93 o 9 5 0 64.87 85.23 25.99 o 11 5 0 5424.09 5445.02 128.90 o 13 5 0 209.35 212.52 34.25 o 15 5 0 3706.19 3692.14 86.43 o 17 5 0 4495.41 4307.53 86.06 o 19 5 0 236.82 141.26 44.76 o 21 5 0 2342.09 2308.61 70.31 o 23 5 0 4.52 47.71 48.62 o 25 5 0 22.60 1.97 52.05 o 27 5 0 1852.77 2145.38 122.09 o 0 6 0 1510.57 1400.35 61.31 o 2 6 0 1573.15 1511.65 44.06 o 4 6 0 550.35 482.06 35.48 o 6 6 0 6494.60 6659.34 101.48 o 8 6 0 1166.95 1161.49 46.97 o 10 6 0 6028.45 6192.74 156.27 o 12 6 0 816.93 729.01 71.35 o 14 6 0 6.12 9.02 42.59 o 16 6 0 581.09 545.68 52.65 o 18 6 0 13.14 53.03 47.47 o 20 6 0 1.68 54.07 50.90 o 22 6 0 2910.89 2956.99 137.44 o 1 7 0 760.42 692.78 49.40 o 3 7 0 1000.45 963.52 46.54 o 5 7 0 40.10 81.33 42.37 o 7 7 0 2068.10 2044.52 73.08 o 9 7 0 4510.32 4360.86 116.86 o 11 7 0 43.38 68.55 55.94 o 13 7 0 510.37 528.36 57.76 o 15 7 0 20.99 89.57 54.24 o 17 7 0 37.78 82.24 62.03 o 19 7 0 1155.65 1168.20 182.43 o 0 8 0 633.91 722.84 77.84 o 2 8 0 7488.72 7707.05 144.86 o 4 8 0 355.19 318.77 65.65 o 6 8 0 29.54 62.69 51.89 o 8 8 0 11.45 61.69 55.44 o 10 8 0 122.41 193.02 67.23 o -33 1 1 105.61 165.56 125.99 o -31 1 1 4139.89 4389.96 163.97 o -29 1 1 22.67 -5.63 44.37 o -27 1 1 3349.09 3398.49 79.05 o -25 1 1 460.25 426.59 40.79 o -23 1 1 6859.28 6772.91 90.80 o -21 1 1 109.46 121.61 27.59 o -19 1 1 11027.06 10604.50 100.06 o -17 1 1 719.46 722.19 26.58 o -15 1 1 4322.33 3869.10 49.61 o -13 1 1 65.16 54.68 14.03 o -11 1 1 5172.69 4698.64 49.27 o -9 1 1 4724.99 4959.40 47.56 o -7 1 1 4587.70 4666.37 42.42 o -5 1 1 3695.83 3761.09 42.48 o -3 1 1 10931.71 11396.85 95.62 o -1 1 1 26.69 31.36 6.01 o 1 1 1 124965.77 133553.17 886.85 o 3 1 1 6140.22 6439.14 54.56 o 5 1 1 160437.02 175169.52 916.27 o 7 1 1 3025.53 3230.52 31.57 o 9 1 1 34566.42 34783.73 201.44 o 11 1 1 415.75 410.48 19.63 o 13 1 1 16569.62 15607.92 108.81 o 15 1 1 66.40 132.52 19.70 o 17 1 1 4390.14 4105.24 55.46 o 19 1 1 3.68 -20.97 22.03 o 21 1 1 921.35 913.00 37.38 o 23 1 1 86.13 95.66 30.99 o 25 1 1 2712.47 2851.89 70.83 o 27 1 1 13.09 -20.92 51.40 o 29 1 1 5015.91 5007.52 133.23 o 31 1 1 4.81 -10.77 79.35 o -32 2 1 112.97 189.41 143.73 o -30 2 1 4.65 -26.86 56.69 o -28 2 1 1252.12 1230.12 58.15 o -26 2 1 1203.63 1259.49 54.29 o -24 2 1 2502.95 2616.79 81.10 o -22 2 1 4580.73 4435.61 72.42 o -20 2 1 77.75 97.43 26.14 o -18 2 1 21.12 29.06 21.18 o -16 2 1 779.10 940.21 29.08 o -14 2 1 8.23 20.55 18.14 o -12 2 1 651.72 436.98 20.94 o -10 2 1 5759.40 5875.13 57.85 o -8 2 1 19531.75 20803.08 150.29 o -6 2 1 2481.86 2594.23 28.27 o -4 2 1 3021.43 3246.72 30.95 o -2 2 1 3427.69 3407.22 31.00 o 0 2 1 571.02 555.12 15.16 o 2 2 1 665.33 704.35 16.62 o 4 2 1 50935.05 54895.39 385.70 o 6 2 1 19822.75 19866.18 123.08 o 8 2 1 12432.26 13316.09 86.30 o 10 2 1 14208.96 15415.87 105.33 o 12 2 1 7011.82 7335.34 71.52 o 14 2 1 1.58 5.28 18.38 o 16 2 1 544.29 591.25 26.29 o 18 2 1 4.46 -21.56 21.56 o 20 2 1 2399.66 2290.94 47.08 o 22 2 1 1252.36 1244.00 50.54 o 24 2 1 1186.13 1234.26 50.93 o 26 2 1 838.24 839.45 60.22 o 28 2 1 15.60 -21.66 57.78 o 30 2 1 270.78 187.46 86.16 o -31 3 1 136.45 134.64 84.44 o -29 3 1 47.03 49.37 60.15 o -27 3 1 2609.41 2543.09 80.44 o -25 3 1 323.36 312.34 40.14 o -23 3 1 7026.04 6783.06 105.68 o -21 3 1 1047.95 1073.44 41.29 o -19 3 1 1943.60 1957.79 48.43 o -17 3 1 1971.75 1905.28 45.21 o -15 3 1 2247.53 2417.24 47.41 o -13 3 1 102.25 33.69 20.10 o -11 3 1 9882.87 9492.65 96.93 o -9 3 1 4.03 31.48 14.74 o -7 3 1 11899.38 11512.20 93.24 o -5 3 1 9059.18 9895.73 77.71 o -3 3 1 7773.09 7785.36 64.05 o -1 3 1 8627.21 8421.82 63.60 o 1 3 1 13113.12 13162.40 88.94 o 3 3 1 27.82 35.36 14.16 o 5 3 1 19316.46 19376.99 124.56 o 7 3 1 2028.84 1828.51 26.78 o 9 3 1 12297.82 12588.72 93.33 o 11 3 1 21.20 0.98 19.34 o 13 3 1 2311.39 2375.57 54.46 o 15 3 1 4090.21 3724.64 51.66 o 17 3 1 2241.53 2301.02 49.95 o 19 3 1 49.81 69.20 27.08 o 21 3 1 4961.99 4844.90 85.42 o 23 3 1 829.51 815.73 66.32 o 25 3 1 3114.25 3112.04 100.26 o 27 3 1 1888.03 1980.70 185.49 o 29 3 1 436.96 431.72 87.62 o -30 4 1 1920.63 1931.97 169.92 o -28 4 1 21.76 73.24 104.56 o -26 4 1 17.03 34.83 43.96 o -24 4 1 3.99 11.39 46.67 o -22 4 1 157.16 190.30 37.89 o -20 4 1 7274.05 6962.93 162.76 o -18 4 1 7589.44 7315.40 107.98 o -16 4 1 5935.62 5815.54 91.94 o -14 4 1 7564.00 7339.35 101.16 o -12 4 1 34.66 50.19 23.26 o -10 4 1 385.41 399.91 33.12 o -8 4 1 59.13 82.90 18.90 o -6 4 1 14.13 49.40 22.79 o -4 4 1 12956.21 12682.26 93.78 o -2 4 1 19649.81 19239.61 127.84 o 0 4 1 14892.60 15022.23 116.39 o 2 4 1 16208.89 16701.94 136.23 o 4 4 1 31.74 33.61 17.68 o 6 4 1 44.54 82.14 19.30 o 8 4 1 7.15 -14.47 19.31 o 10 4 1 93.43 110.24 24.47 o 12 4 1 10106.97 9926.18 107.48 o 14 4 1 5187.05 5164.33 110.32 o 16 4 1 4063.84 4084.71 77.34 o 18 4 1 1809.11 1814.10 56.35 o 20 4 1 45.24 29.70 35.00 o 22 4 1 161.40 124.86 41.79 o 24 4 1 3.77 -46.02 46.02 o 26 4 1 47.46 6.63 50.02 o -27 5 1 163.46 150.50 67.17 o -25 5 1 3348.19 3401.24 99.82 o -23 5 1 196.54 143.63 44.43 o -21 5 1 2910.49 2671.44 76.65 o -19 5 1 1046.53 1266.52 53.97 o -17 5 1 55.51 -10.13 33.65 o -15 5 1 1631.62 1854.21 56.35 o -13 5 1 99.24 129.34 31.71 o -11 5 1 370.28 407.41 49.14 o -9 5 1 10294.56 10353.21 131.89 o -7 5 1 589.14 601.49 33.33 o -5 5 1 4081.09 3945.29 62.04 o -3 5 1 2451.48 2301.11 47.28 o -1 5 1 4.58 -21.93 21.93 o 1 5 1 3163.09 2974.56 53.69 o 3 5 1 6201.98 6344.05 81.09 o 5 5 1 1684.15 1612.06 41.14 o 7 5 1 11569.95 11176.39 114.79 o 9 5 1 951.82 982.62 37.13 o 11 5 1 351.35 348.07 31.70 o 13 5 1 2351.03 2416.94 61.74 o 15 5 1 585.55 578.27 41.32 o 17 5 1 1658.77 1610.90 68.88 o 19 5 1 1273.86 1284.95 55.24 o 21 5 1 2.29 151.65 47.07 o 23 5 1 3149.62 3203.35 97.09 o 25 5 1 273.62 363.18 58.58 o -24 6 1 730.60 1021.85 166.43 o -22 6 1 2704.91 2927.37 96.31 o -20 6 1 291.36 295.45 55.34 o -18 6 1 92.14 92.51 47.85 o -16 6 1 997.46 913.37 57.32 o -14 6 1 3.98 -12.77 41.63 o -12 6 1 7968.83 7773.07 134.48 o -10 6 1 6493.91 6238.80 117.13 o -8 6 1 1938.31 1930.76 66.72 o -6 6 1 5959.62 5911.77 94.28 o -4 6 1 54.35 52.31 26.30 o -2 6 1 105.57 69.24 26.10 o 0 6 1 21.50 18.06 26.26 o 2 6 1 6.37 10.68 26.69 o 4 6 1 2425.74 2418.57 69.73 o 6 6 1 5029.05 4822.10 85.57 o 8 6 1 4069.65 3987.61 80.54 o 10 6 1 2355.39 2585.97 76.97 o 12 6 1 2.23 44.92 42.77 o 14 6 1 3.83 35.74 45.27 o 16 6 1 2.87 15.56 46.02 o 18 6 1 5.08 -47.75 47.75 o 20 6 1 2940.53 2947.30 153.37 o 22 6 1 1132.70 1118.69 132.10 o -19 7 1 0.45 111.73 146.06 o -17 7 1 2267.16 2502.21 244.89 o -15 7 1 53.49 66.97 52.96 o -13 7 1 1649.02 1655.64 73.86 o -11 7 1 82.78 61.11 50.94 o -9 7 1 281.82 365.77 48.99 o -7 7 1 383.18 355.69 52.29 o -5 7 1 1374.55 1376.87 61.34 o -3 7 1 269.74 202.65 43.06 o -1 7 1 8813.56 8634.51 113.84 o 1 7 1 3395.54 3319.80 68.88 o 3 7 1 5192.28 5198.66 95.16 o 5 7 1 939.02 983.23 48.79 o 7 7 1 288.65 254.90 48.61 o 9 7 1 1.91 55.58 48.12 o 11 7 1 2193.67 2381.15 84.38 o 13 7 1 516.46 564.03 59.31 o 15 7 1 4330.35 4733.48 150.52 o 17 7 1 3.89 49.90 78.63 o -10 8 1 67.40 20.59 71.07 o -8 8 1 934.34 917.52 65.78 o -6 8 1 1565.02 1543.52 74.50 o -4 8 1 1000.46 1028.91 65.20 o -2 8 1 269.92 232.47 51.88 o 0 8 1 126.40 148.09 57.60 o 2 8 1 1239.00 1369.88 149.52 o 4 8 1 3.34 -8.25 51.25 o 6 8 1 215.82 107.85 60.60 o 8 8 1 300.53 309.94 61.37 o 10 8 1 17.60 43.54 70.85 o 12 8 1 235.67 -80.60 140.53 o -32 0 2 15.09 90.67 82.07 o -30 0 2 6103.90 6376.05 180.83 o -28 0 2 124.56 153.19 112.46 o -26 0 2 13.86 79.54 68.38 o -24 0 2 61.65 29.74 42.99 o -22 0 2 9921.91 9629.42 282.71 o -20 0 2 64.48 51.64 35.60 o -18 0 2 72264.17 71863.98 868.65 o -16 0 2 2.80 28.78 21.94 o -14 0 2 9576.51 9297.00 103.73 o -12 0 2 55.20 29.30 18.80 o -10 0 2 15049.78 15905.33 143.56 o -8 0 2 0.33 23.19 12.50 o -6 0 2 985.70 1050.85 33.63 o -4 0 2 356.77 336.70 19.19 o -2 0 2 45507.31 48956.55 902.60 o 0 0 2 55.30 44.08 8.30 o 2 0 2 107518.96 115610.65 990.76 o 4 0 2 350.02 367.89 14.35 o 6 0 2 948.39 1259.50 43.76 o 8 0 2 22.50 31.86 15.97 o 10 0 2 24385.67 24161.73 210.22 o 12 0 2 8.16 37.38 20.15 o 14 0 2 135806.45 136176.34 1037.43 o 16 0 2 106.24 124.63 26.76 o 18 0 2 11095.85 10681.99 266.85 o 20 0 2 3.60 4.85 36.42 o 22 0 2 7580.39 7641.35 136.56 o 24 0 2 68.42 38.93 59.76 o 26 0 2 2417.00 2392.34 110.16 o 28 0 2 0.00 -18.94 70.04 o 30 0 2 13486.24 14416.77 423.35 o -33 1 2 0.56 127.44 141.70 o -31 1 2 661.60 749.70 65.93 o -29 1 2 3965.34 4045.47 100.77 o -27 1 2 1173.27 1218.49 78.39 o -25 1 2 244.80 243.05 38.41 o -23 1 2 3641.04 3501.82 71.55 o -21 1 2 1405.98 1362.24 41.39 o -19 1 2 80.41 78.72 21.23 o -17 1 2 867.64 909.47 28.86 o -15 1 2 3272.92 3169.16 49.77 o -13 1 2 8749.50 8528.10 75.15 o -11 1 2 2609.56 2466.39 33.64 o -9 1 2 1030.87 977.74 20.03 o -7 1 2 16250.95 16763.78 110.11 o -5 1 2 15302.84 17029.78 117.64 o -3 1 2 21870.98 23698.30 153.41 o -1 1 2 2486.72 2434.39 27.60 o 1 1 2 63.86 33.79 9.44 o 3 1 2 24139.51 26647.83 150.62 o 5 1 2 95769.94 104752.87 595.78 o 7 1 2 3984.69 4409.53 39.91 o 9 1 2 3129.01 2879.24 33.04 o 11 1 2 4326.22 4306.12 44.08 o 13 1 2 3617.26 3744.40 42.93 o 15 1 2 3685.97 3810.44 45.67 o 17 1 2 12.28 58.11 21.01 o 19 1 2 5139.46 4915.68 64.73 o 21 1 2 484.15 432.70 32.17 o 23 1 2 11.12 33.10 33.95 o 25 1 2 173.00 278.20 46.27 o 27 1 2 1291.99 1336.04 76.80 o 29 1 2 52.34 87.04 63.03 o 31 1 2 180.56 272.88 88.87 o -32 2 2 0.20 36.90 96.06 o -30 2 2 3016.58 3272.32 92.08 o -28 2 2 172.86 140.19 57.40 o -26 2 2 18397.82 18461.87 198.13 o -24 2 2 35.51 37.35 34.97 o -22 2 2 6494.25 6779.81 90.92 o -20 2 2 964.74 922.33 35.69 o -18 2 2 228.03 176.72 24.77 o -16 2 2 2.39 10.13 19.54 o -14 2 2 10402.25 9882.32 88.00 o -12 2 2 677.91 869.74 24.64 o -10 2 2 63277.13 63328.43 377.29 o -8 2 2 5006.85 5436.29 45.92 o -6 2 2 9685.27 9472.62 63.34 o -4 2 2 3188.89 3304.12 42.41 o -2 2 2 9784.91 10203.82 80.54 o 0 2 2 450.61 477.57 15.34 o 2 2 2 9612.80 9364.28 71.84 o 4 2 2 17443.28 18911.82 132.21 o 6 2 2 165691.88 175163.98 922.11 o 8 2 2 2149.80 2086.05 29.32 o 10 2 2 35126.84 38205.77 225.78 o 12 2 2 6026.63 6349.82 59.10 o 14 2 2 2766.06 2769.06 44.61 o 16 2 2 126.08 113.36 23.14 o 18 2 2 5326.62 5103.15 66.78 o 20 2 2 776.76 779.09 33.47 o 22 2 2 19424.19 19403.64 195.33 o 24 2 2 6.20 12.04 48.93 o 26 2 2 1092.00 1132.93 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