#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/37/2203780.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_2203780_Fobs loop_ _publ_author_name 'Chen, Banglin' 'Contreras, Damacio S.' 'Clancy, Yvette L.' 'Fronczek, Frank R.' _publ_section_title ; Chloro[N,N'-ethylenebis(5-carboxysalicylideneiminato)]iron(III) ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m732 _journal_page_last m734 _journal_volume 60 _journal_year 2004 _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 101.730 _cell_angle_gamma 90.000 _cell_length_a 9.1770 _cell_length_b 15.1240 _cell_length_c 13.3340 _exptl_crystal_F_000 908.00 _reflns_d_resolution_high 0.8044 _[local]_cod_data_source_file lh6213Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Fe0106#2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 217.64 _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 36.49 199.51 126.34 o 3 0 0 8241.45 8579.42 233.09 o 4 0 0 48.32 -111.12 111.12 o 5 0 0 4191.15 4127.57 142.88 o 6 0 0 63.85 36.11 62.91 o 7 0 0 902.06 844.05 127.87 o 8 0 0 48.40 77.32 47.96 o 9 0 0 331.60 213.11 153.24 o 10 0 0 47.82 -91.33 152.22 o 2 1 0 1484.67 1426.11 45.37 o 3 1 0 3342.13 3588.77 89.68 o 4 1 0 98.97 27.82 43.09 o 5 1 0 535.75 447.59 105.46 o 6 1 0 63.91 145.13 41.91 o 7 1 0 3.31 -50.90 112.38 o 8 1 0 34.35 -18.48 142.85 o 9 1 0 231.40 166.48 120.54 o 10 1 0 76.51 -147.56 156.79 o 1 2 0 5462.22 5599.76 141.84 o 2 2 0 1443.95 1640.94 66.26 o 3 2 0 2688.69 2573.47 83.76 o 4 2 0 2613.25 2605.79 112.74 o 5 2 0 1591.46 1672.38 89.50 o 6 2 0 2916.35 2988.43 195.49 o 7 2 0 900.50 745.02 116.93 o 8 2 0 36.03 -30.51 99.73 o 9 2 0 0.88 -70.51 70.51 o 10 2 0 639.73 638.18 207.83 o 1 3 0 2757.21 2873.08 103.26 o 2 3 0 9707.16 10198.77 204.11 o 3 3 0 911.03 762.44 60.49 o 4 3 0 434.11 442.11 67.35 o 5 3 0 1863.29 1748.87 107.95 o 6 3 0 821.35 836.34 76.26 o 7 3 0 98.98 65.65 70.59 o 8 3 0 522.23 440.48 99.28 o 9 3 0 379.62 444.94 122.84 o 10 3 0 20.83 47.10 99.64 o 0 4 0 1691.01 2100.65 91.13 o 1 4 0 1715.98 1875.87 86.86 o 2 4 0 191.87 421.31 60.04 o 3 4 0 20.68 -49.77 49.77 o 4 4 0 3.15 -17.88 35.45 o 5 4 0 1185.27 989.45 79.05 o 6 4 0 4964.24 5486.31 273.47 o 7 4 0 806.98 977.15 127.73 o 8 4 0 126.54 63.35 84.35 o 9 4 0 76.80 3.47 118.26 o 10 4 0 197.55 231.15 249.05 o 1 5 0 549.27 774.59 66.02 o 2 5 0 8861.23 8481.44 186.67 o 3 5 0 3883.27 3975.44 110.90 o 4 5 0 1568.28 1452.72 86.45 o 5 5 0 78.25 257.88 79.35 o 6 5 0 29.28 25.07 77.85 o 7 5 0 136.17 360.99 101.54 o 8 5 0 1.35 -5.33 109.20 o 9 5 0 298.66 352.34 159.59 o 10 5 0 1.77 -75.43 113.64 o 0 6 0 1179.38 1120.75 103.00 o 1 6 0 6372.02 6206.63 160.87 o 2 6 0 323.90 71.98 69.43 o 3 6 0 143.37 115.16 74.11 o 4 6 0 498.87 392.10 61.52 o 5 6 0 412.48 435.72 64.35 o 6 6 0 281.47 225.25 90.30 o 7 6 0 131.73 109.16 112.89 o 8 6 0 9.82 -6.03 97.45 o 9 6 0 77.05 112.88 124.89 o 10 6 0 290.50 247.33 171.81 o 1 7 0 2562.88 2777.28 84.92 o 2 7 0 4110.47 4697.16 129.46 o 3 7 0 101.26 -1.37 76.02 o 4 7 0 1343.55 1263.12 85.25 o 5 7 0 1005.44 1246.68 130.51 o 6 7 0 121.09 133.76 96.92 o 7 7 0 430.05 525.49 141.20 o 8 7 0 2046.09 2484.28 273.76 o 9 7 0 533.30 706.54 184.12 o 10 7 0 74.66 -181.28 181.28 o 0 8 0 3363.34 3206.34 244.57 o 1 8 0 788.36 604.56 133.15 o 2 8 0 48.42 60.31 58.44 o 3 8 0 51.45 73.60 110.00 o 4 8 0 1474.31 1674.54 93.66 o 5 8 0 1100.14 1095.63 141.54 o 6 8 0 1.53 154.74 129.93 o 7 8 0 748.62 839.67 116.01 o 8 8 0 1070.35 1014.78 145.37 o 9 8 0 68.54 -102.89 182.16 o 10 8 0 0.69 536.15 268.21 o 1 9 0 287.65 312.87 84.28 o 2 9 0 154.66 87.57 110.00 o 3 9 0 3684.48 3661.31 121.10 o 4 9 0 1914.98 1899.58 86.88 o 5 9 0 384.99 338.19 72.52 o 6 9 0 24.39 3.90 135.21 o 7 9 0 556.62 422.55 168.15 o 8 9 0 426.42 449.10 150.13 o 9 9 0 51.28 95.78 119.69 o 0 10 0 3453.42 3287.21 165.98 o 1 10 0 1288.58 1419.16 122.16 o 2 10 0 210.64 220.72 70.22 o 3 10 0 185.80 234.06 106.63 o 4 10 0 946.60 931.60 170.50 o 5 10 0 60.70 174.27 89.64 o 6 10 0 13.70 -71.81 76.19 o 7 10 0 4.78 -105.43 105.43 o 8 10 0 3.96 -129.12 129.12 o 9 10 0 4.83 195.66 284.60 o 1 11 0 1606.78 1777.75 134.17 o 2 11 0 2133.00 2297.00 156.58 o 3 11 0 4208.82 4349.81 252.81 o 4 11 0 358.44 386.65 87.17 o 5 11 0 44.68 25.07 77.71 o 6 11 0 382.52 408.43 73.56 o 7 11 0 274.27 257.44 141.09 o 8 11 0 538.71 381.87 165.66 o 9 11 0 30.53 191.37 270.39 o 0 12 0 565.27 780.25 151.21 o 1 12 0 1862.65 2127.96 97.59 o 2 12 0 63.84 51.27 83.35 o 3 12 0 86.52 186.17 89.06 o 4 12 0 14.39 -53.67 79.81 o 5 12 0 347.86 383.00 120.96 o 6 12 0 80.12 123.88 92.15 o 7 12 0 20.00 174.97 357.25 o 8 12 0 17.23 -92.27 142.87 o 1 13 0 358.10 439.18 94.00 o 2 13 0 1527.41 1671.86 201.83 o 3 13 0 3279.67 3171.88 199.79 o 4 13 0 1070.74 917.31 126.99 o 5 13 0 20.88 121.30 96.32 o 6 13 0 444.22 372.93 253.99 o 7 13 0 251.31 360.04 222.36 o 8 13 0 331.51 352.16 237.25 o 0 14 0 4920.84 4927.98 227.22 o 1 14 0 4683.99 5097.23 273.03 o 2 14 0 749.21 552.88 95.18 o 3 14 0 6.23 104.98 99.60 o 4 14 0 247.33 177.04 108.23 o 5 14 0 14.44 -79.71 117.54 o 6 14 0 1.67 -107.72 107.72 o 7 14 0 141.75 10.31 98.33 o 1 15 0 13.52 79.12 73.00 o 2 15 0 500.50 446.88 126.70 o 3 15 0 422.59 590.99 111.25 o 4 15 0 824.61 846.11 162.35 o 5 15 0 79.21 -143.41 346.66 o 6 15 0 293.81 263.98 239.22 o 0 16 0 385.08 347.38 168.96 o 1 16 0 507.63 620.00 109.60 o 2 16 0 41.79 -16.06 117.26 o 3 16 0 200.89 13.24 85.68 o 4 16 0 318.43 269.06 142.29 o 5 16 0 5.67 40.67 117.31 o 1 17 0 0.57 19.69 99.84 o 2 17 0 24.83 81.18 222.21 o 3 17 0 469.02 367.82 134.14 o 4 17 0 896.28 749.91 138.35 o 0 18 0 94.91 50.74 172.26 o 1 18 0 10.97 87.97 99.67 o 2 18 0 5.51 -137.70 154.23 o 3 18 0 0.85 -32.79 198.75 o -10 1 1 611.34 552.60 117.21 o -9 1 1 428.28 464.90 63.40 o -8 1 1 5.60 106.16 41.77 o -7 1 1 182.36 173.81 47.57 o -6 1 1 2674.06 2732.55 129.00 o -5 1 1 5076.61 5141.12 134.40 o -4 1 1 4874.77 4736.50 153.18 o -3 1 1 5214.47 4999.67 143.20 o -2 1 1 662.73 572.60 63.68 o 1 1 1 29015.34 26915.25 1279.67 o 2 1 1 5481.88 5418.19 129.82 o 3 1 1 5503.31 5322.27 145.30 o 4 1 1 534.80 578.80 50.02 o 5 1 1 3149.42 2949.40 99.60 o 6 1 1 2256.35 2317.22 144.55 o 7 1 1 453.88 476.12 83.16 o 8 1 1 2.31 -44.66 74.66 o 9 1 1 37.64 145.29 147.06 o 10 1 1 73.20 4.57 258.27 o -11 2 1 48.16 -374.46 374.46 o -10 2 1 250.58 288.49 192.24 o -9 2 1 303.25 358.61 85.89 o -8 2 1 47.13 58.72 71.96 o -7 2 1 104.62 101.35 56.43 o -6 2 1 2329.83 2447.75 82.70 o -5 2 1 208.30 213.16 43.28 o -4 2 1 653.28 556.16 59.02 o -3 2 1 1606.45 1646.52 64.45 o -2 2 1 2804.57 3410.38 97.81 o -1 2 1 281.54 377.32 54.73 o 0 2 1 226.07 447.76 36.54 o 1 2 1 335.83 361.01 45.80 o 2 2 1 1629.54 1722.50 114.58 o 3 2 1 12275.23 11972.90 276.18 o 4 2 1 49.74 -3.21 112.59 o 5 2 1 1152.40 1252.15 135.93 o 6 2 1 150.15 289.92 79.24 o 7 2 1 462.48 523.67 71.91 o 8 2 1 244.19 119.95 79.44 o 9 2 1 56.36 138.80 146.81 o 10 2 1 96.94 25.73 102.28 o -11 3 1 48.20 728.63 353.15 o -10 3 1 61.11 38.95 138.34 o -9 3 1 270.91 109.93 89.41 o -8 3 1 223.12 193.33 78.26 o -7 3 1 211.26 273.39 90.32 o -6 3 1 285.01 323.12 75.18 o -5 3 1 3396.81 3256.97 93.89 o -4 3 1 6132.24 5818.52 152.63 o -3 3 1 391.63 195.15 56.07 o -2 3 1 57.48 272.80 70.01 o -1 3 1 2431.98 2533.20 100.34 o 0 3 1 1743.25 1818.69 56.35 o 1 3 1 591.13 718.86 48.85 o 2 3 1 417.10 495.21 61.02 o 3 3 1 3287.42 2947.00 163.61 o 4 3 1 73.42 3.96 65.37 o 5 3 1 680.75 750.37 83.54 o 6 3 1 886.08 832.10 109.71 o 7 3 1 1020.37 989.58 151.79 o 8 3 1 779.88 719.33 100.10 o 9 3 1 480.71 442.26 95.28 o 10 3 1 29.95 26.45 102.03 o -10 4 1 5.04 -91.97 92.79 o -9 4 1 81.24 107.40 110.79 o -8 4 1 371.33 396.18 94.11 o -7 4 1 1255.07 1450.16 144.71 o -6 4 1 1.14 169.60 79.83 o -5 4 1 814.36 817.63 95.12 o -4 4 1 317.83 290.28 89.20 o -3 4 1 871.16 833.87 90.29 o -2 4 1 2080.02 2109.73 112.35 o -1 4 1 4127.31 4318.58 143.40 o 0 4 1 1219.41 1392.21 62.87 o 1 4 1 224.36 334.30 81.44 o 2 4 1 403.26 486.40 84.96 o 3 4 1 8093.66 7895.00 189.86 o 4 4 1 1059.52 940.21 113.96 o 5 4 1 1458.41 1389.75 137.69 o 6 4 1 20.62 46.66 69.01 o 7 4 1 596.72 739.68 100.06 o 8 4 1 157.56 116.35 102.39 o 9 4 1 86.39 85.98 132.34 o 10 4 1 101.45 47.36 113.37 o -10 5 1 5.19 115.77 177.41 o -9 5 1 584.98 603.34 171.61 o -8 5 1 4514.90 5132.49 277.66 o -7 5 1 2345.15 2381.31 445.27 o -6 5 1 337.96 366.88 87.30 o -5 5 1 5493.68 5413.36 202.13 o -4 5 1 4247.32 3867.69 229.96 o -3 5 1 39.75 10.82 68.55 o -2 5 1 242.60 -9.23 70.42 o -1 5 1 20.22 188.53 79.24 o 0 5 1 3041.32 2818.06 113.66 o 1 5 1 119.44 373.10 59.72 o 2 5 1 1843.32 1650.48 81.39 o 3 5 1 310.29 268.94 56.83 o 4 5 1 283.76 172.75 70.09 o 5 5 1 64.21 150.86 96.99 o 6 5 1 1127.26 1140.24 117.36 o 7 5 1 1000.52 988.45 98.43 o 8 5 1 324.60 411.39 100.40 o 9 5 1 400.36 269.80 109.94 o 10 5 1 24.73 32.96 97.07 o -10 6 1 106.28 120.06 243.55 o -9 6 1 85.30 114.32 187.44 o -8 6 1 2045.23 1793.43 196.79 o -7 6 1 987.59 836.29 101.66 o -6 6 1 454.16 546.86 110.15 o -5 6 1 1061.96 1101.23 179.33 o -4 6 1 1267.27 1384.72 76.75 o -3 6 1 4295.19 4075.04 114.19 o -2 6 1 883.90 638.54 71.79 o -1 6 1 4812.78 4296.68 113.95 o 0 6 1 198.41 -57.99 57.99 o 1 6 1 574.42 370.43 68.89 o 2 6 1 6671.95 7346.77 160.71 o 3 6 1 770.05 765.84 150.04 o 4 6 1 408.67 378.18 63.58 o 5 6 1 2018.91 2106.08 149.40 o 6 6 1 1.84 7.17 98.97 o 7 6 1 1350.45 1434.79 114.55 o 8 6 1 2171.10 2165.94 299.59 o 9 6 1 104.86 26.13 110.72 o 10 6 1 86.99 121.05 142.95 o -10 7 1 188.65 547.09 359.75 o -9 7 1 49.59 7.63 133.79 o -8 7 1 1480.99 1679.48 175.08 o -7 7 1 69.23 45.35 95.02 o -6 7 1 7.34 -8.71 59.92 o -5 7 1 2708.34 2735.97 174.74 o -4 7 1 631.65 675.40 137.54 o -3 7 1 849.18 789.80 121.72 o -2 7 1 2.26 -21.09 67.31 o -1 7 1 370.30 431.77 63.57 o 0 7 1 1152.19 1135.52 67.82 o 1 7 1 399.88 373.83 59.21 o 2 7 1 2307.47 2281.67 91.90 o 3 7 1 317.81 287.47 70.06 o 4 7 1 8.13 2.94 85.28 o 5 7 1 126.84 141.35 207.85 o 6 7 1 1238.87 1396.36 276.69 o 7 7 1 30.82 -103.94 103.94 o 8 7 1 416.51 193.05 166.98 o 9 7 1 240.33 62.43 105.81 o 10 7 1 20.06 83.25 191.84 o -10 8 1 333.86 278.06 240.27 o -9 8 1 267.11 268.08 139.73 o -8 8 1 2.11 10.41 111.65 o -7 8 1 117.89 8.75 85.47 o -6 8 1 45.41 153.54 79.94 o -5 8 1 1630.24 1750.64 118.53 o -4 8 1 214.46 262.35 64.95 o -3 8 1 1394.68 1248.45 127.14 o -2 8 1 9021.94 9128.53 215.29 o -1 8 1 952.39 872.29 95.65 o 0 8 1 313.80 185.74 62.98 o 1 8 1 1731.49 1737.70 87.55 o 2 8 1 60.73 79.58 81.42 o 3 8 1 221.86 136.20 65.95 o 4 8 1 1734.08 1731.77 105.41 o 5 8 1 42.92 -60.58 114.16 o 6 8 1 2844.55 2720.75 257.94 o 7 8 1 14.80 47.13 141.64 o 8 8 1 369.66 490.92 123.48 o 9 8 1 909.14 963.26 235.24 o -9 9 1 37.38 57.17 126.93 o -8 9 1 322.17 285.61 124.64 o -7 9 1 686.94 664.84 108.05 o -6 9 1 201.29 140.57 80.96 o -5 9 1 187.28 213.70 72.28 o -4 9 1 25.75 15.92 80.41 o -3 9 1 789.70 723.92 75.15 o -2 9 1 4.61 2.44 125.82 o -1 9 1 36.03 19.20 91.99 o 0 9 1 296.46 266.41 61.37 o 1 9 1 2216.88 2214.19 156.99 o 2 9 1 4520.67 4575.81 152.57 o 3 9 1 211.75 274.55 78.18 o 4 9 1 151.56 103.33 60.79 o 5 9 1 242.69 123.30 79.81 o 6 9 1 6.74 -83.71 83.71 o 7 9 1 17.71 -104.99 104.99 o 8 9 1 88.45 -32.16 116.89 o 9 9 1 39.81 181.99 118.53 o -9 10 1 341.72 287.39 194.65 o -8 10 1 335.34 171.84 127.82 o -7 10 1 1094.71 1217.37 160.90 o -6 10 1 809.31 809.49 116.85 o -5 10 1 480.25 379.81 70.96 o -4 10 1 1036.72 950.10 100.48 o -3 10 1 94.34 230.59 79.75 o -2 10 1 3325.30 3514.97 140.91 o -1 10 1 1593.15 1430.88 90.25 o 0 10 1 3609.40 3775.79 127.28 o 1 10 1 1176.78 1221.55 118.64 o 2 10 1 2558.99 2650.20 130.80 o 3 10 1 1009.85 969.76 89.69 o 4 10 1 2041.82 2041.40 115.78 o 5 10 1 693.34 806.24 96.98 o 6 10 1 425.33 313.08 90.81 o 7 10 1 186.63 135.97 227.03 o 8 10 1 297.88 461.66 169.18 o 9 10 1 721.42 692.65 146.49 o -9 11 1 187.12 157.26 269.56 o -8 11 1 199.91 103.89 115.86 o -7 11 1 108.93 159.77 96.41 o -6 11 1 3.71 -52.44 70.36 o -5 11 1 148.51 58.89 66.69 o -4 11 1 135.56 102.46 78.67 o -3 11 1 28.71 24.11 80.27 o -2 11 1 7.21 -89.88 89.88 o -1 11 1 136.28 184.05 69.03 o 0 11 1 414.19 521.07 79.54 o 1 11 1 1690.48 1550.36 91.32 o 2 11 1 707.57 820.90 99.02 o 3 11 1 451.24 419.63 82.57 o 4 11 1 4.11 -60.09 97.55 o 5 11 1 199.98 181.66 100.77 o 6 11 1 108.18 76.49 134.76 o 7 11 1 72.41 169.08 109.45 o 8 11 1 48.14 218.04 142.05 o -8 12 1 233.72 209.01 135.66 o -7 12 1 332.72 494.68 105.85 o -6 12 1 6.70 147.59 91.49 o -5 12 1 65.54 68.67 77.40 o -4 12 1 256.24 201.51 85.25 o -3 12 1 9.64 30.49 81.84 o -2 12 1 800.04 792.23 107.66 o -1 12 1 2378.03 2926.76 123.15 o 0 12 1 1360.62 1521.24 172.11 o 1 12 1 1738.18 1758.37 129.78 o 2 12 1 2144.94 2151.01 104.73 o 3 12 1 4018.44 4352.99 174.21 o 4 12 1 2278.99 2294.39 137.56 o 5 12 1 274.30 504.40 113.08 o 6 12 1 257.20 206.94 120.75 o 7 12 1 30.73 -21.38 136.21 o 8 12 1 102.20 334.71 155.96 o -8 13 1 124.45 229.08 224.27 o -7 13 1 55.65 14.72 236.43 o -6 13 1 69.10 -44.11 106.32 o -5 13 1 182.37 191.70 99.90 o -4 13 1 76.05 -39.22 86.13 o -3 13 1 22.60 -69.49 84.94 o -2 13 1 60.11 41.40 85.31 o -1 13 1 173.48 265.11 78.90 o 0 13 1 2501.86 2269.18 116.75 o 1 13 1 11.11 34.53 93.23 o 2 13 1 16.08 -1.49 80.66 o 3 13 1 59.85 79.09 126.97 o 4 13 1 158.92 166.03 80.62 o 5 13 1 122.18 -83.72 101.39 o 6 13 1 166.76 162.84 137.35 o 7 13 1 125.39 417.62 204.39 o -7 14 1 99.35 339.89 164.09 o -6 14 1 88.38 68.03 130.79 o -5 14 1 88.73 100.05 145.42 o -4 14 1 20.63 29.54 109.56 o -3 14 1 112.48 158.10 123.04 o -2 14 1 34.79 -17.01 98.06 o -1 14 1 4027.94 4208.25 171.95 o 0 14 1 979.40 1045.05 150.87 o 1 14 1 273.96 446.94 106.78 o 2 14 1 91.45 144.83 99.88 o 3 14 1 797.50 891.66 246.08 o 4 14 1 577.02 679.65 208.29 o 5 14 1 685.03 588.50 141.93 o 6 14 1 56.16 149.67 143.40 o 7 14 1 115.75 -257.75 257.75 o -6 15 1 22.99 -109.73 205.62 o -5 15 1 284.89 13.80 122.33 o -4 15 1 26.49 135.66 153.88 o -3 15 1 28.35 284.68 105.51 o -2 15 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