#------------------------------------------------------------------------------ #$Date: 2010-10-08 09:13:40 +0300 (Fri, 08 Oct 2010) $ #$Revision: 1452 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2226208.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_2226208_Fobs loop_ _publ_author_name 'Grubba, Rafa\/l' 'Ponikiewski, \/Lukasz' 'Tomorowicz, \/Lukasz' 'Pikies, Jerzy' _publ_section_title ; [N,N'-Bis(2,6-diisopropylphenyl)pentane-2,4-diamine(1--)-2\k^2^N,N']-\m~2~-chlorido-1:2\k^2^Cl:Cl-chlorido-2\kCl-bis(1,2-dimethoxyethane-1\k^2^O,O')iron(II)lithium ; _journal_coeditor_code KP2260 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m707 _journal_volume 66 _journal_year 2010 _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 104.962 _cell_angle_gamma 90.000 _cell_length_a 10.1467 _cell_length_b 19.8186 _cell_length_c 20.6289 _exptl_crystal_F_000 1568.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file kp2260Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' gr4abs in P2(1)/n New: P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 360.52 _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 0 209.69 87.33 15.82 o 3 0 0 5353.11 5892.91 127.80 o 4 0 0 12649.22 12024.02 75.69 o 5 0 0 3959.81 4216.01 54.47 o 6 0 0 1472.16 1633.34 60.07 o 7 0 0 326.28 338.06 56.11 o 8 0 0 4862.33 4811.34 215.63 o 9 0 0 827.54 641.76 63.89 o 10 0 0 19.07 61.65 97.44 o 11 0 0 25.91 63.05 84.76 o 1 1 0 59448.18 70886.31 1055.43 o 2 1 0 146.62 176.57 12.18 o 3 1 0 22455.63 25738.22 137.00 o 4 1 0 124.36 172.76 27.43 o 5 1 0 4696.06 4372.57 50.61 o 6 1 0 426.48 478.33 32.83 o 7 1 0 607.57 663.75 37.47 o 8 1 0 63.61 62.39 42.45 o 9 1 0 2620.77 2624.77 57.48 o 10 1 0 85.39 25.18 56.44 o 11 1 0 15.73 7.72 56.41 o 1 2 0 2588.42 2176.32 70.33 o 2 2 0 96.60 61.84 16.65 o 3 2 0 6811.20 6168.09 80.63 o 4 2 0 20214.15 20878.57 69.24 o 5 2 0 5075.31 5066.21 44.88 o 6 2 0 134.37 71.34 31.15 o 7 2 0 200.24 244.59 35.60 o 8 2 0 20.04 25.46 37.00 o 9 2 0 90.25 101.41 41.79 o 10 2 0 589.30 527.31 60.84 o 11 2 0 18.93 5.99 54.86 o 1 3 0 1733.67 2011.64 37.38 o 2 3 0 38517.58 43880.57 341.64 o 3 3 0 6162.36 6247.29 81.70 o 4 3 0 4112.76 3663.70 72.37 o 5 3 0 178.02 143.34 32.86 o 6 3 0 4008.29 4000.68 74.69 o 7 3 0 594.56 549.23 43.61 o 8 3 0 2251.26 2119.16 68.29 o 9 3 0 285.78 257.76 44.18 o 10 3 0 249.92 203.70 60.99 o 11 3 0 144.31 108.30 55.96 o 0 4 0 2764.63 3637.80 77.33 o 1 4 0 4.59 36.18 22.62 o 2 4 0 4.06 -0.54 53.58 o 3 4 0 13240.12 12883.34 194.87 o 4 4 0 10553.51 10173.31 60.79 o 5 4 0 7487.21 7703.58 129.06 o 6 4 0 431.72 549.48 39.31 o 7 4 0 708.91 749.26 49.24 o 8 4 0 3824.95 3475.91 115.22 o 9 4 0 292.15 280.73 43.90 o 10 4 0 14.49 -37.36 60.32 o 11 4 0 314.51 226.80 72.81 o 1 5 0 68554.33 76543.17 721.26 o 2 5 0 3218.98 3099.08 68.99 o 3 5 0 3171.12 3413.71 54.12 o 4 5 0 30052.09 32953.89 368.88 o 5 5 0 5990.23 6334.07 57.27 o 6 5 0 1052.26 1055.65 37.86 o 7 5 0 2142.66 2060.12 53.63 o 8 5 0 1038.75 1072.20 50.60 o 9 5 0 878.82 866.17 48.26 o 10 5 0 94.49 50.02 65.30 o 11 5 0 8.96 -43.05 70.02 o 0 6 0 13427.30 14356.30 138.86 o 1 6 0 4578.33 4294.20 46.28 o 2 6 0 4.31 23.68 36.89 o 3 6 0 2529.34 1875.26 62.41 o 4 6 0 5.58 108.09 42.26 o 5 6 0 2103.27 2105.65 43.19 o 6 6 0 519.10 508.36 36.45 o 7 6 0 4919.86 5167.78 66.64 o 8 6 0 4004.26 3732.30 60.69 o 9 6 0 217.70 187.80 44.60 o 10 6 0 778.82 737.31 71.53 o 11 6 0 6.15 27.88 78.10 o 1 7 0 36561.46 39220.82 185.90 o 2 7 0 3650.44 3510.09 98.36 o 3 7 0 624.18 498.58 43.32 o 4 7 0 2384.38 2125.45 46.48 o 5 7 0 2630.84 2397.94 43.83 o 6 7 0 194.54 200.21 38.01 o 7 7 0 524.66 505.93 38.08 o 8 7 0 862.33 826.72 48.63 o 9 7 0 746.35 763.20 49.38 o 10 7 0 2.39 -8.79 67.44 o 11 7 0 0.21 -4.31 66.87 o 0 8 0 51330.02 56448.45 1490.38 o 1 8 0 1099.27 1141.59 61.49 o 2 8 0 458.38 306.54 38.49 o 3 8 0 4490.33 4429.68 60.98 o 4 8 0 1130.69 972.93 43.91 o 5 8 0 4134.95 4092.93 135.12 o 6 8 0 1180.83 1129.31 45.06 o 7 8 0 1596.62 1485.36 42.51 o 8 8 0 101.51 92.81 43.82 o 9 8 0 401.58 403.74 47.05 o 10 8 0 59.94 60.27 67.99 o 1 9 0 5846.40 5247.35 83.57 o 2 9 0 1283.64 1594.64 45.37 o 3 9 0 292.89 196.58 42.75 o 4 9 0 4011.97 3779.38 57.56 o 5 9 0 8171.89 8180.12 78.12 o 6 9 0 1339.37 1232.00 44.67 o 7 9 0 26.70 35.94 39.58 o 8 9 0 248.58 251.46 36.98 o 9 9 0 37.79 11.77 48.48 o 10 9 0 7.48 -20.90 59.35 o 0 10 0 24424.62 25008.09 219.91 o 1 10 0 1067.02 1325.57 68.70 o 2 10 0 1891.41 1819.71 52.58 o 3 10 0 13856.22 13591.03 94.96 o 4 10 0 4535.33 4370.12 71.25 o 5 10 0 7780.38 7987.17 114.20 o 6 10 0 425.15 509.82 53.36 o 7 10 0 625.15 560.66 44.24 o 8 10 0 197.10 157.46 44.04 o 9 10 0 16.15 -20.06 53.22 o 10 10 0 179.32 191.17 59.34 o 1 11 0 10222.95 10241.72 113.39 o 2 11 0 544.18 509.09 67.51 o 3 11 0 3321.29 3120.13 61.62 o 4 11 0 2644.85 2363.33 65.63 o 5 11 0 935.38 811.60 52.98 o 6 11 0 958.87 874.05 56.90 o 7 11 0 1492.12 1214.20 50.94 o 8 11 0 682.33 670.65 57.02 o 9 11 0 236.75 284.00 59.38 o 10 11 0 24.32 7.91 59.56 o 0 12 0 30875.52 30748.76 268.41 o 1 12 0 209.60 216.27 64.24 o 2 12 0 844.90 658.02 66.99 o 3 12 0 7435.13 7410.40 105.00 o 4 12 0 4969.54 4956.60 116.50 o 5 12 0 2851.08 3014.30 69.12 o 6 12 0 238.33 235.52 52.26 o 7 12 0 1420.20 1445.16 50.80 o 8 12 0 1283.16 1226.43 60.07 o 9 12 0 1.06 26.23 59.46 o 10 12 0 158.81 155.84 93.50 o 1 13 0 6472.26 6202.29 112.73 o 2 13 0 1986.44 2003.87 85.58 o 3 13 0 75.72 78.36 74.91 o 4 13 0 1234.22 1241.10 92.36 o 5 13 0 1671.53 1461.35 59.77 o 6 13 0 862.78 867.89 54.76 o 7 13 0 24.64 28.35 42.35 o 8 13 0 0.62 9.21 54.38 o 9 13 0 608.81 682.75 59.57 o 0 14 0 8931.69 9164.40 187.31 o 1 14 0 2754.66 2473.28 93.15 o 2 14 0 252.25 187.81 73.94 o 3 14 0 380.55 385.69 83.53 o 4 14 0 489.11 473.17 56.23 o 5 14 0 190.03 184.22 52.92 o 6 14 0 773.73 734.13 54.42 o 7 14 0 61.39 74.29 55.91 o 8 14 0 341.99 327.52 54.73 o 9 14 0 21.34 29.75 58.43 o 1 15 0 5285.24 5168.58 117.02 o 2 15 0 13566.05 13262.83 325.68 o 3 15 0 359.59 384.14 82.83 o 4 15 0 2180.23 2282.60 96.97 o 5 15 0 112.93 117.59 51.82 o 6 15 0 92.68 99.83 53.18 o 7 15 0 428.49 432.71 59.54 o 8 15 0 94.25 71.07 55.51 o 0 16 0 6966.07 6668.11 183.90 o 1 16 0 2.25 33.30 84.56 o 2 16 0 392.13 441.74 85.95 o 3 16 0 5569.33 5868.67 124.96 o 4 16 0 1236.94 1209.63 105.61 o 5 16 0 853.31 850.73 96.71 o 6 16 0 91.06 54.95 51.93 o 7 16 0 329.56 281.19 58.88 o 8 16 0 1033.62 1003.11 62.70 o 1 17 0 3706.17 3564.48 114.44 o 2 17 0 1550.02 1686.37 94.79 o 3 17 0 2.28 -37.69 86.17 o 4 17 0 2722.00 3131.30 114.85 o 5 17 0 489.65 432.83 82.13 o 6 17 0 6.10 -9.08 65.07 o 7 17 0 848.18 872.45 82.68 o 8 17 0 438.31 448.00 66.76 o 0 18 0 3398.32 3353.84 156.88 o 1 18 0 254.82 284.96 76.72 o 2 18 0 28.66 29.93 92.02 o 3 18 0 685.45 761.91 87.13 o 4 18 0 319.97 349.12 93.28 o 5 18 0 686.14 679.96 96.32 o 6 18 0 176.00 239.53 74.40 o 7 18 0 377.81 363.99 76.86 o 1 19 0 127.27 149.41 87.89 o 2 19 0 582.69 678.03 82.98 o 3 19 0 26.83 11.46 78.99 o 4 19 0 1307.98 1404.91 108.86 o 5 19 0 305.37 309.58 103.36 o 6 19 0 38.58 -29.20 72.72 o 0 20 0 3458.68 3296.10 157.88 o 1 20 0 819.29 865.13 105.91 o 2 20 0 247.16 200.02 104.23 o 3 20 0 2508.81 2691.86 122.09 o 4 20 0 404.68 528.03 106.30 o 5 20 0 2355.00 2441.91 127.51 o 6 20 0 545.46 584.15 80.50 o 1 21 0 1018.64 1036.21 97.83 o 2 21 0 377.70 414.19 96.24 o 3 21 0 15.62 30.38 91.38 o 4 21 0 1254.13 1265.20 108.76 o 5 21 0 180.22 142.19 109.23 o 0 22 0 3868.92 4147.54 196.67 o 1 22 0 19.87 77.78 107.01 o 2 22 0 324.87 325.84 108.81 o 3 22 0 756.14 838.13 107.37 o 4 22 0 175.41 170.51 89.70 o 1 23 0 932.58 1068.22 121.16 o 2 23 0 311.20 302.07 98.42 o -11 1 1 29.97 23.77 69.15 o -10 1 1 5.23 15.41 71.09 o -9 1 1 107.66 123.85 40.45 o -8 1 1 84.88 60.32 39.37 o -7 1 1 618.28 636.75 35.83 o -6 1 1 824.71 864.88 32.57 o -5 1 1 36.68 13.85 26.48 o -4 1 1 1130.28 1082.58 24.26 o -3 1 1 1365.97 1394.55 19.50 o -2 1 1 32.30 28.28 11.24 o -1 1 1 142.37 16.42 12.87 o 1 1 1 65.98 61.34 13.23 o 2 1 1 484.93 464.63 13.67 o 3 1 1 1774.92 1882.39 25.86 o 4 1 1 314.40 308.51 23.65 o 5 1 1 18.07 14.96 28.32 o 6 1 1 48.91 47.07 31.42 o 7 1 1 146.46 125.79 36.69 o 8 1 1 53.60 48.50 41.97 o 9 1 1 337.39 310.39 41.06 o 10 1 1 51.63 28.10 53.18 o 11 1 1 10.19 -19.29 68.34 o -11 2 1 9.38 8.85 64.66 o -10 2 1 0.38 10.59 64.76 o -9 2 1 470.96 495.11 53.56 o -8 2 1 535.57 548.69 38.22 o -7 2 1 40.37 63.05 33.32 o -6 2 1 495.27 553.82 31.09 o -5 2 1 233.25 250.30 27.08 o -4 2 1 4.43 6.04 23.39 o -3 2 1 3104.79 3292.13 40.09 o -2 2 1 3168.32 2974.74 24.82 o -1 2 1 1384.20 1385.32 35.64 o 0 2 1 64.43 13.99 24.59 o 1 2 1 37.15 40.53 14.51 o 2 2 1 829.49 818.74 16.72 o 3 2 1 1030.94 992.24 32.07 o 4 2 1 604.82 616.56 24.90 o 5 2 1 34.24 22.68 28.59 o 6 2 1 3.16 -11.65 31.55 o 7 2 1 224.86 221.95 37.16 o 8 2 1 190.00 182.51 37.13 o 9 2 1 2.80 -9.79 38.15 o 10 2 1 302.36 268.28 44.78 o 11 2 1 37.57 13.77 68.43 o -11 3 1 11.11 -42.94 66.29 o -10 3 1 2.99 15.72 60.84 o -9 3 1 0.14 -0.74 40.47 o -8 3 1 83.37 73.17 42.69 o -7 3 1 0.41 -10.04 39.75 o -6 3 1 623.66 662.83 38.51 o -5 3 1 213.38 224.39 32.38 o -4 3 1 0.23 23.09 29.78 o -3 3 1 157.66 148.99 25.72 o -2 3 1 196.65 152.98 30.47 o -1 3 1 351.76 332.74 22.37 o 0 3 1 2.98 22.01 20.78 o 1 3 1 1373.22 1453.72 20.65 o 2 3 1 4375.03 4324.81 30.00 o 3 3 1 1099.98 1063.12 31.20 o 4 3 1 54.10 75.36 25.57 o 5 3 1 948.36 881.91 33.28 o 6 3 1 165.75 131.28 33.42 o 7 3 1 159.96 160.23 36.83 o 8 3 1 329.45 318.28 42.76 o 9 3 1 14.31 10.63 41.49 o 10 3 1 136.76 115.89 46.39 o 11 3 1 7.84 -21.39 72.66 o -11 4 1 23.09 -18.79 69.36 o -10 4 1 195.01 164.60 75.65 o -9 4 1 545.93 541.46 47.02 o -8 4 1 62.49 64.74 42.21 o -7 4 1 0.14 3.57 40.67 o -6 4 1 19.87 14.07 36.23 o -5 4 1 123.08 81.55 31.93 o -4 4 1 26.61 28.00 30.40 o -3 4 1 365.28 360.39 43.37 o -2 4 1 113.59 84.68 53.56 o -1 4 1 1494.43 1532.76 33.19 o 0 4 1 266.80 361.50 28.23 o 1 4 1 2095.34 2022.60 29.24 o 2 4 1 416.28 381.38 30.21 o 3 4 1 1064.64 1099.53 37.79 o 4 4 1 7.17 25.36 27.70 o 5 4 1 692.41 661.42 37.64 o 6 4 1 241.73 232.01 35.99 o 7 4 1 52.12 68.49 40.37 o 8 4 1 85.89 99.11 42.67 o 9 4 1 378.59 387.79 43.23 o 10 4 1 15.96 -15.52 48.01 o 11 4 1 4.46 12.40 72.61 o -11 5 1 0.10 19.64 70.51 o -10 5 1 187.95 194.65 72.17 o -9 5 1 54.03 41.90 44.74 o -8 5 1 457.46 487.25 46.61 o -7 5 1 4.04 10.76 41.64 o -6 5 1 658.61 618.59 36.33 o -5 5 1 374.58 294.85 34.36 o -4 5 1 0.08 9.54 31.49 o -3 5 1 1128.18 1015.40 98.45 o -2 5 1 339.74 298.20 61.33 o -1 5 1 40.73 55.47 57.55 o 0 5 1 1131.64 986.49 52.91 o 1 5 1 2600.00 2734.31 118.34 o 2 5 1 136.33 177.72 40.82 o 3 5 1 476.64 522.74 35.97 o 4 5 1 0.57 7.27 28.05 o 5 5 1 71.40 85.87 27.54 o 6 5 1 263.75 272.60 39.79 o 7 5 1 849.95 811.57 46.02 o 8 5 1 12.53 6.74 42.43 o 9 5 1 15.52 5.37 41.96 o 10 5 1 1.04 -8.86 46.85 o 11 5 1 8.01 -29.06 71.14 o -11 6 1 77.87 48.63 63.75 o -10 6 1 0.53 -28.75 65.57 o -9 6 1 0.15 3.94 45.16 o -8 6 1 11.71 25.60 45.59 o -7 6 1 300.57 297.38 38.38 o -6 6 1 0.79 11.16 38.10 o -5 6 1 667.08 687.32 38.50 o -4 6 1 16.07 15.93 40.25 o -3 6 1 1384.91 1450.36 62.13 o -2 6 1 917.08 967.28 60.99 o -1 6 1 25.13 4.50 28.92 o 0 6 1 929.41 995.42 61.05 o 1 6 1 232.84 341.26 42.16 o 2 6 1 19.89 49.69 38.97 o 3 6 1 0.24 27.66 35.63 o 4 6 1 2.93 -5.32 35.60 o 5 6 1 127.88 120.57 31.87 o 6 6 1 115.22 94.31 31.79 o 7 6 1 66.42 28.51 43.77 o 8 6 1 52.36 38.45 43.72 o 9 6 1 0.91 -14.36 40.56 o 10 6 1 10.74 25.04 48.80 o 11 6 1 13.38 -15.43 69.52 o -11 7 1 136.58 167.85 75.99 o -10 7 1 77.73 73.84 66.77 o -9 7 1 271.10 266.36 50.48 o -8 7 1 132.75 105.47 46.40 o -7 7 1 491.03 541.29 39.91 o -6 7 1 290.58 275.68 41.34 o -5 7 1 1.03 -31.61 36.68 o -4 7 1 1217.93 1446.77 59.45 o -3 7 1 361.96 293.26 57.23 o -2 7 1 146.79 245.81 56.44 o -1 7 1 1045.90 1179.27 33.23 o 0 7 1 15.46 33.34 61.56 o 1 7 1 728.74 943.92 48.72 o 2 7 1 0.22 27.77 37.71 o 3 7 1 352.01 489.51 43.86 o 4 7 1 538.64 574.99 41.10 o 5 7 1 0.96 -3.58 31.86 o 6 7 1 350.28 416.53 36.42 o 7 7 1 637.51 593.94 45.20 o 8 7 1 115.96 122.49 42.57 o 9 7 1 64.87 49.59 41.96 o 10 7 1 120.04 181.43 51.19 o -11 8 1 9.98 -34.65 72.88 o -10 8 1 61.66 48.69 64.38 o -9 8 1 10.52 -13.67 50.69 o -8 8 1 90.76 106.65 36.27 o -7 8 1 584.01 632.38 47.89 o -6 8 1 2.85 0.53 42.61 o -5 8 1 126.34 37.77 49.32 o -4 8 1 452.06 326.25 58.37 o -3 8 1 26.14 83.38 57.36 o -2 8 1 500.58 480.79 38.31 o -1 8 1 1594.52 1498.27 34.22 o 0 8 1 1594.29 1831.20 36.70 o 1 8 1 7.60 41.44 22.62 o 2 8 1 4.85 1.02 37.52 o 3 8 1 1071.53 1102.45 47.19 o 4 8 1 653.74 521.04 41.70 o 5 8 1 109.53 106.93 43.47 o 6 8 1 0.25 -7.79 38.12 o 7 8 1 63.85 48.40 34.69 o 8 8 1 8.70 35.23 43.20 o 9 8 1 29.93 17.90 41.78 o 10 8 1 31.57 60.70 51.29 o -10 9 1 109.33 147.44 73.81 o -9 9 1 1.21 29.01 54.96 o -8 9 1 49.03 26.00 36.33 o -7 9 1 481.96 470.11 44.03 o -6 9 1 441.70 408.66 42.99 o -5 9 1 152.36 218.64 46.71 o -4 9 1 36.03 64.76 47.52 o -3 9 1 215.84 215.99 42.20 o -2 9 1 98.63 63.26 34.11 o -1 9 1 587.04 514.88 56.42 o 0 9 1 783.60 911.20 30.70 o 1 9 1 2235.11 2471.90 24.06 o 2 9 1 1387.67 1229.09 44.64 o 3 9 1 1708.47 1930.01 53.53 o 4 9 1 792.03 860.61 45.44 o 5 9 1 87.29 100.99 47.57 o 6 9 1 114.27 162.77 39.82 o 7 9 1 4.33 15.39 35.25 o 8 9 1 86.16 78.89 43.02 o 9 9 1 151.90 151.05 43.86 o 10 9 1 206.64 213.94 61.35 o -10 10 1 18.48 75.94 74.66 o -9 10 1 53.20 80.65 58.10 o -8 10 1 7.87 24.70 40.75 o -7 10 1 724.68 806.35 45.81 o -6 10 1 42.13 -4.31 51.46 o -5 10 1 92.41 91.85 47.40 o -4 10 1 738.60 601.40 52.12 o -3 10 1 687.76 801.39 45.54 o -2 10 1 1.52 18.28 35.86 o -1 10 1 216.87 134.19 58.82 o 0 10 1 1651.96 1896.09 36.31 o 1 10 1 38.39 23.08 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