#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/75/2217560.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_2217560_Fobs loop_ _publ_author_name 'Thampidas, V. S.' 'Radhakrishnan, T.' 'Pike, Robert D.' _publ_section_title ; Bis{\m-2,2'-[1,1'-(ethane-1,2-diyldinitrilo)diethylidyne]diphenolato-\k^5^O,N,N',O':O}bis[chloridomanganese(III)] ; _journal_coeditor_code HY2115 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m307 _journal_volume 64 _journal_year 2008 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 97.207 _cell_angle_beta 94.701 _cell_angle_gamma 108.081 _cell_length_a 7.8261 _cell_length_b 9.8046 _cell_length_c 11.2372 _exptl_crystal_F_000 396.00 _reflns_d_resolution_high 0.8375 _[local]_cod_data_source_file hy2115Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P1bar in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 173.21 _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' 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 13846.07 11877.59 586.71 o 2 0 0 1810.98 1908.77 64.08 o 3 0 0 17.96 21.17 1.65 o 4 0 0 101.71 69.74 5.29 o 5 0 0 99.53 99.19 5.43 o 6 0 0 15.13 13.64 6.73 o 7 0 0 48.69 41.12 6.18 o 8 0 0 16.81 21.18 4.65 o -9 1 0 296.12 295.15 12.54 o -8 1 0 5.23 3.01 4.48 o -7 1 0 35.79 30.20 5.11 o -6 1 0 113.56 115.53 11.76 o -5 1 0 24.72 83.36 10.37 o -4 1 0 64.98 57.72 3.84 o -3 1 0 19.74 21.81 1.63 o -2 1 0 1307.48 1292.69 33.24 o -1 1 0 3744.63 3347.39 176.72 o 0 1 0 6662.26 6144.76 187.26 o 1 1 0 1467.36 1574.76 49.47 o 2 1 0 452.30 429.21 9.41 o 3 1 0 17.77 17.22 2.03 o 4 1 0 24.97 26.74 2.52 o 5 1 0 2974.67 2702.09 63.10 o 6 1 0 3504.16 3416.82 83.38 o 7 1 0 289.33 297.97 10.52 o 8 1 0 1.73 -3.47 3.55 o -9 2 0 682.43 660.02 17.65 o -8 2 0 17.03 16.76 2.65 o -7 2 0 38.76 37.11 6.29 o -6 2 0 487.06 486.66 27.05 o -5 2 0 1128.43 1157.92 40.89 o -4 2 0 81.13 76.86 4.29 o -3 2 0 40.86 43.50 2.61 o -2 2 0 156.14 167.44 6.07 o -1 2 0 390.06 372.13 11.51 o 0 2 0 158.77 193.70 7.85 o 1 2 0 2820.49 2756.66 69.37 o 2 2 0 474.41 439.04 10.80 o 3 2 0 24.16 27.48 2.84 o 4 2 0 438.59 426.53 13.72 o 5 2 0 4204.30 3933.58 88.97 o 6 2 0 4012.36 3925.64 95.83 o 7 2 0 30.53 34.98 4.31 o 8 2 0 52.60 60.42 4.88 o -9 3 0 824.72 814.39 18.06 o -8 3 0 1099.20 1053.06 23.65 o -7 3 0 122.86 119.65 6.33 o -6 3 0 15.98 25.92 3.83 o -5 3 0 917.24 916.86 33.09 o -4 3 0 2202.17 2211.97 60.28 o -3 3 0 2.20 4.88 1.80 o -2 3 0 497.43 507.08 15.87 o -1 3 0 109.82 116.53 4.14 o 0 3 0 9.87 13.32 1.52 o 1 3 0 377.60 376.72 13.56 o 2 3 0 618.65 518.26 19.82 o 3 3 0 1044.37 942.81 24.22 o 4 3 0 151.44 152.65 5.33 o 5 3 0 257.92 261.89 7.72 o 6 3 0 297.05 305.79 9.70 o 7 3 0 680.92 695.92 28.10 o -9 4 0 251.28 248.18 6.26 o -8 4 0 476.75 486.42 11.79 o -7 4 0 189.48 199.46 4.88 o -6 4 0 324.79 298.38 9.04 o -5 4 0 175.72 162.42 5.35 o -4 4 0 759.54 739.23 19.88 o -3 4 0 1222.37 1208.77 37.10 o -2 4 0 82.51 77.24 3.97 o -1 4 0 147.26 159.74 6.12 o 0 4 0 302.18 357.71 15.49 o 1 4 0 1003.24 1082.22 30.96 o 2 4 0 225.00 222.89 7.35 o 3 4 0 847.80 853.82 19.39 o 4 4 0 296.92 300.98 10.23 o 5 4 0 15.19 21.26 3.20 o 6 4 0 92.28 103.15 4.81 o 7 4 0 511.36 502.61 20.26 o -9 5 0 26.29 28.80 2.40 o -8 5 0 169.18 166.43 4.52 o -7 5 0 267.15 254.10 7.50 o -6 5 0 855.30 793.76 10.67 o -5 5 0 30.93 120.04 14.19 o -4 5 0 303.48 300.86 7.45 o -3 5 0 5323.49 5153.92 109.45 o -2 5 0 2242.48 2217.51 76.46 o -1 5 0 18.95 26.02 2.56 o 0 5 0 32.91 34.89 2.95 o 1 5 0 811.49 853.55 22.15 o 2 5 0 38.70 45.59 3.48 o 3 5 0 254.38 255.47 8.17 o 4 5 0 241.65 227.22 7.91 o 5 5 0 201.39 198.16 7.01 o 6 5 0 7.25 10.32 4.57 o -9 6 0 10.05 11.93 1.32 o -8 6 0 221.26 221.50 4.43 o -7 6 0 729.84 725.83 12.07 o -6 6 0 832.24 801.40 11.81 o -5 6 0 129.58 227.47 13.74 o -4 6 0 178.71 200.77 5.13 o -3 6 0 560.59 533.23 12.20 o -2 6 0 2303.52 2178.23 55.89 o -1 6 0 1425.89 1333.87 31.11 o 0 6 0 73.49 67.22 3.39 o 1 6 0 62.90 60.38 4.60 o 2 6 0 254.52 222.47 9.01 o 3 6 0 421.30 395.19 9.89 o 4 6 0 5.02 7.52 2.73 o 5 6 0 33.88 59.26 16.54 o -8 7 0 0.03 1.28 1.17 o -7 7 0 48.20 52.06 2.67 o -6 7 0 16.64 17.04 2.06 o -5 7 0 63.27 57.66 2.42 o -4 7 0 12.88 16.94 2.01 o -3 7 0 428.87 413.28 10.53 o -2 7 0 1705.97 1593.42 40.56 o -1 7 0 1272.38 1261.40 33.32 o 0 7 0 609.50 593.33 16.90 o 1 7 0 13.04 9.99 2.59 o 2 7 0 110.48 98.89 5.90 o 3 7 0 893.56 815.35 26.61 o 4 7 0 282.60 269.53 7.69 o 5 7 0 6.68 16.27 2.54 o -8 8 0 3.38 3.61 1.02 o -7 8 0 378.25 375.38 6.78 o -6 8 0 301.82 301.47 5.91 o -5 8 0 114.64 111.22 2.68 o -4 8 0 366.02 370.41 5.59 o -3 8 0 171.70 168.18 3.33 o -2 8 0 971.67 947.97 14.45 o -1 8 0 820.89 783.12 14.20 o 0 8 0 465.55 468.15 9.48 o 1 8 0 19.59 18.49 2.52 o 2 8 0 154.94 126.49 4.79 o 3 8 0 346.08 353.34 10.72 o 4 8 0 768.43 770.40 27.68 o -7 9 0 9.10 9.95 1.26 o -6 9 0 110.74 116.31 2.97 o -5 9 0 68.59 77.63 2.63 o -4 9 0 198.78 201.35 4.36 o -3 9 0 4.71 5.10 1.47 o -2 9 0 10.20 12.72 2.02 o -1 9 0 108.51 103.60 4.42 o 0 9 0 258.17 294.34 8.33 o 1 9 0 381.77 430.37 11.10 o 2 9 0 90.39 90.80 3.66 o 3 9 0 177.73 192.71 7.83 o -7 10 0 12.26 11.64 1.36 o -6 10 0 84.69 81.07 2.35 o -5 10 0 388.89 394.04 7.58 o -4 10 0 86.09 90.69 3.17 o -3 10 0 378.56 392.93 7.16 o -2 10 0 2.13 3.87 1.69 o -1 10 0 2.22 2.91 1.64 o 0 10 0 34.32 38.68 2.57 o 1 10 0 435.15 449.43 10.94 o -5 11 0 48.81 56.33 3.19 o -4 11 0 11.40 13.14 1.55 o -3 11 0 75.58 81.90 2.97 o -2 11 0 30.48 29.92 1.96 o -1 11 0 22.22 27.25 1.77 o 0 -11 1 381.10 392.37 12.56 o 1 -11 1 20.61 29.28 6.37 o 2 -11 1 13.48 13.54 2.76 o 3 -11 1 297.86 309.16 8.47 o 4 -11 1 687.50 663.78 19.85 o 5 -11 1 134.12 134.58 3.82 o -2 -10 1 89.84 88.22 3.55 o -1 -10 1 3.54 9.14 1.63 o 0 -10 1 224.44 238.05 6.65 o 1 -10 1 3.35 9.76 3.60 o 2 -10 1 102.00 102.99 3.07 o 3 -10 1 1412.04 1472.68 22.19 o 4 -10 1 867.40 888.42 12.91 o 5 -10 1 366.61 378.14 6.48 o 6 -10 1 56.05 60.43 1.94 o 7 -10 1 47.79 59.59 4.80 o -3 -9 1 20.12 23.41 2.37 o -2 -9 1 195.87 209.51 6.04 o -1 -9 1 498.80 457.47 10.04 o 0 -9 1 0.42 -0.46 1.96 o 1 -9 1 49.19 56.44 2.14 o 2 -9 1 117.63 120.25 3.22 o 3 -9 1 12.32 19.20 1.40 o 4 -9 1 260.72 269.33 4.15 o 5 -9 1 909.81 909.12 11.28 o 6 -9 1 433.84 448.01 6.31 o 7 -9 1 37.69 42.09 2.19 o -4 -8 1 794.46 837.92 22.02 o -3 -8 1 210.93 204.43 6.77 o -2 -8 1 48.75 45.20 2.33 o -1 -8 1 408.56 418.30 8.43 o 0 -8 1 269.94 283.67 5.42 o 1 -8 1 17.29 21.28 1.19 o 2 -8 1 280.15 288.86 4.34 o 3 -8 1 450.42 455.80 5.67 o 4 -8 1 0.12 -0.05 0.90 o 5 -8 1 140.75 131.03 2.38 o 6 -8 1 500.47 522.72 7.84 o 7 -8 1 152.22 161.99 3.32 o 8 -8 1 73.94 78.74 2.99 o -5 -7 1 1147.93 1260.97 32.58 o -4 -7 1 754.60 769.55 17.73 o -3 -7 1 148.40 140.08 5.04 o -2 -7 1 136.01 124.79 3.70 o -1 -7 1 115.60 113.20 14.71 o 0 -7 1 407.88 377.36 7.43 o 1 -7 1 674.23 684.40 20.85 o 2 -7 1 37.76 42.19 2.31 o 3 -7 1 17.74 19.11 1.62 o 4 -7 1 140.19 135.87 3.47 o 5 -7 1 179.37 177.65 2.78 o 6 -7 1 316.51 314.40 5.27 o 7 -7 1 63.56 62.53 2.22 o 8 -7 1 372.02 383.28 6.61 o -6 -6 1 222.89 271.55 6.34 o -5 -6 1 154.37 162.23 6.48 o -4 -6 1 330.39 333.55 7.23 o -3 -6 1 712.37 713.55 16.59 o -2 -6 1 78.34 75.85 3.84 o -1 -6 1 62.95 78.20 3.71 o 0 -6 1 1614.54 1542.32 29.99 o 1 -6 1 6548.14 6379.91 144.26 o 2 -6 1 987.13 988.89 21.23 o 3 -6 1 11.52 12.89 1.49 o 4 -6 1 23.37 26.82 1.97 o 5 -6 1 137.02 135.77 3.36 o 6 -6 1 12.82 13.82 1.39 o 7 -6 1 139.96 155.57 3.38 o 8 -6 1 82.67 86.82 2.87 o 9 -6 1 18.60 21.38 2.30 o -6 -5 1 33.35 33.61 5.92 o -5 -5 1 83.76 83.91 4.60 o -4 -5 1 24.88 25.56 3.19 o -3 -5 1 587.28 579.07 15.22 o -2 -5 1 322.22 290.18 7.59 o -1 -5 1 1303.66 1373.68 32.03 o 0 -5 1 4271.77 4446.75 99.90 o 1 -5 1 2734.76 2665.68 87.92 o 2 -5 1 1144.66 1035.30 45.80 o 3 -5 1 749.43 739.29 18.37 o 4 -5 1 73.57 84.11 2.91 o 5 -5 1 14.18 17.32 1.63 o 6 -5 1 823.71 798.26 10.95 o 7 -5 1 123.16 120.97 2.86 o 8 -5 1 192.58 192.68 5.02 o 9 -5 1 3.59 4.27 1.95 o -7 -4 1 33.15 38.68 5.10 o -6 -4 1 21.65 24.24 3.01 o -5 -4 1 1.83 2.55 2.70 o -4 -4 1 630.77 638.86 16.66 o -3 -4 1 3.73 9.95 1.98 o -2 -4 1 1099.94 1022.55 22.16 o -1 -4 1 247.19 208.20 7.34 o 0 -4 1 67.61 66.58 3.29 o 1 -4 1 470.16 881.45 40.02 o 2 -4 1 2417.61 2411.56 77.30 o 3 -4 1 995.06 950.67 29.17 o 4 -4 1 191.23 190.43 6.33 o 5 -4 1 492.76 503.29 10.45 o 6 -4 1 2276.51 2213.92 40.51 o 7 -4 1 1176.10 1224.56 21.76 o 8 -4 1 7.72 9.80 1.89 o 9 -4 1 0.35 0.96 1.33 o -7 -3 1 821.73 806.36 24.58 o -6 -3 1 463.83 472.13 13.41 o -5 -3 1 67.20 69.62 3.82 o -4 -3 1 144.90 149.75 5.15 o -3 -3 1 857.50 870.81 22.52 o -2 -3 1 198.59 203.05 6.87 o -1 -3 1 7.33 15.69 3.50 o 0 -3 1 104.99 127.24 4.39 o 2 -3 1 202.26 197.66 13.67 o 3 -3 1 1655.47 1701.32 50.83 o 4 -3 1 2496.87 2466.92 61.34 o 5 -3 1 826.73 887.17 21.25 o 6 -3 1 139.84 145.61 7.03 o 7 -3 1 559.84 549.55 13.46 o 8 -3 1 438.62 402.54 10.02 o 9 -3 1 18.87 19.41 1.67 o -8 -2 1 273.03 248.83 11.33 o -7 -2 1 593.13 598.28 16.04 o -6 -2 1 520.13 541.37 17.81 o -5 -2 1 508.85 527.98 15.75 o -4 -2 1 237.40 261.65 9.49 o -3 -2 1 423.96 416.41 13.17 o -2 -2 1 344.60 348.58 10.32 o -1 -2 1 177.71 188.81 5.85 o 0 -2 1 2127.87 2037.11 75.78 o 1 -2 1 15.74 9.97 1.70 o 2 -2 1 5477.57 5772.53 172.21 o 3 -2 1 806.10 850.00 22.67 o 4 -2 1 1780.49 1716.55 47.43 o 5 -2 1 26.30 40.53 2.94 o 6 -2 1 19.54 31.15 7.20 o 7 -2 1 457.52 464.26 11.69 o 8 -2 1 270.18 255.64 16.83 o 9 -2 1 74.01 79.41 3.30 o -8 -1 1 36.83 40.57 5.03 o -7 -1 1 113.60 130.86 6.42 o -6 -1 1 737.24 668.23 16.57 o -5 -1 1 1375.97 1289.46 50.73 o -4 -1 1 32.14 65.30 7.57 o -3 -1 1 18.46 31.28 3.47 o -2 -1 1 3181.20 3160.13 98.75 o -1 -1 1 1583.38 1649.69 76.85 o 0 -1 1 777.01 905.63 42.70 o 1 -1 1 8.13 30.37 5.98 o 2 -1 1 216.74 234.64 6.35 o 3 -1 1 240.88 240.66 7.93 o 4 -1 1 1288.33 1296.69 36.52 o 5 -1 1 274.29 241.04 11.81 o 6 -1 1 167.85 314.60 19.82 o 7 -1 1 21.70 22.75 5.48 o 8 -1 1 35.49 43.13 3.67 o -8 0 1 24.84 40.51 5.49 o -7 0 1 23.89 21.50 5.52 o -6 0 1 1302.39 1171.91 54.49 o -5 0 1 2036.51 1871.39 45.25 o -4 0 1 219.59 288.12 9.61 o -3 0 1 784.40 954.03 25.06 o -2 0 1 1775.28 1856.06 56.84 o -1 0 1 436.27 535.70 20.11 o 0 0 1 4732.49 4321.94 355.75 o 1 0 1 760.07 843.10 41.96 o 2 0 1 929.25 1038.20 28.51 o 3 0 1 212.88 225.51 8.97 o 4 0 1 105.81 128.58 7.45 o 5 0 1 1004.88 956.42 23.72 o 6 0 1 375.12 386.29 21.62 o 7 0 1 135.16 138.47 9.42 o 8 0 1 56.84 40.55 6.36 o -9 1 1 57.50 51.05 2.88 o -8 1 1 124.76 145.03 8.96 o -7 1 1 2.27 4.22 4.74 o -6 1 1 7.62 8.47 6.10 o -5 1 1 1170.56 1097.57 39.05 o -4 1 1 4375.39 4798.78 126.55 o -3 1 1 1022.59 990.38 32.61 o -2 1 1 252.75 252.62 7.17 o -1 1 1 95.32 106.05 7.16 o 0 1 1 666.02 723.45 20.94 o 1 1 1 2027.48 2024.84 50.81 o 2 1 1 333.50 375.29 8.01 o 3 1 1 18.41 35.31 5.57 o 4 1 1 195.55 179.82 9.35 o 5 1 1 207.22 199.45 6.96 o 6 1 1 6.33 5.73 2.73 o 7 1 1 306.48 310.14 10.79 o 8 1 1 68.26 60.72 3.48 o -9 2 1 108.69 119.27 4.55 o -8 2 1 194.02 182.78 8.34 o -7 2 1 3.28 5.30 2.74 o -6 2 1 12.11 12.16 3.27 o -5 2 1 1604.66 1639.88 76.46 o -4 2 1 4657.37 4983.47 164.03 o -3 2 1 935.29 926.86 36.14 o -2 2 1 39.93 49.15 3.16 o -1 2 1 840.30 856.75 27.25 o 0 2 1 3052.03 3028.58 164.47 o 1 2 1 4059.92 3736.52 79.87 o 2 2 1 129.45 110.52 4.10 o 3 2 1 68.13 54.64 2.95 o 4 2 1 616.48 587.86 15.55 o 5 2 1 65.17 63.98 8.68 o 6 2 1 1.91 6.13 2.70 o 7 2 1 39.27 32.84 2.89 o 8 2 1 4.21 2.24 1.57 o -9 3 1 374.96 387.25 10.03 o -8 3 1 94.25 84.52 4.79 o -7 3 1 3.08 5.90 2.25 o -6 3 1 86.55 88.60 6.86 o -5 3 1 1.90 2.57 4.54 o -4 3 1 37.29 60.51 4.70 o -3 3 1 1249.41 1266.32 38.80 o -2 3 1 1230.52 1151.49 29.43 o -1 3 1 1224.77 1251.01 36.09 o 0 3 1 212.49 189.79 6.01 o 1 3 1 14530.80 13813.56 316.10 o 2 3 1 8072.86 8356.73 222.73 o 3 3 1 131.72 118.92 4.61 o 4 3 1 36.17 39.87 3.77 o 5 3 1 23.94 26.28 3.11 o 6 3 1 82.83 91.42 4.84 o 7 3 1 200.19 195.58 7.15 o -9 4 1 313.06 337.27 8.14 o -8 4 1 613.21 615.60 15.23 o -7 4 1 53.83 45.68 2.85 o -6 4 1 25.37 22.65 3.83 o -5 4 1 328.90 308.00 20.13 o -4 4 1 589.30 608.74 26.30 o -3 4 1 49.07 62.99 5.49 o -2 4 1 639.45 592.71 19.26 o -1 4 1 156.82 141.94 5.17 o 0 4 1 1287.18 1413.00 39.66 o 1 4 1 2086.45 2160.11 59.99 o 2 4 1 2159.14 2064.25 50.86 o 3 4 1 581.01 547.77 15.95 o 4 4 1 71.40 75.20 5.04 o 5 4 1 164.22 169.48 6.60 o 6 4 1 360.32 363.78 10.46 o 7 4 1 707.04 671.40 25.98 o -9 5 1 304.56 326.65 7.82 o -8 5 1 1582.42 1561.69 26.67 o -7 5 1 30.39 31.66 2.73 o -6 5 1 244.76 230.88 5.86 o -5 5 1 62.20 52.61 11.78 o -4 5 1 155.66 144.37 11.10 o -3 5 1 374.08 347.47 12.94 o -2 5 1 3.72 1.39 2.11 o -1 5 1 223.75 229.17 7.89 o 0 5 1 72.39 83.78 4.41 o 1 5 1 28.56 65.39 7.43 o 2 5 1 371.79 333.19 8.88 o 3 5 1 1108.39 1106.90 30.73 o 4 5 1 80.04 74.58 4.57 o 5 5 1 18.75 22.15 2.98 o 6 5 1 470.85 461.92 20.86 o -9 6 1 9.63 14.90 1.75 o -8 6 1 997.48 971.02 24.09 o -7 6 1 2802.55 2789.59 47.58 o -6 6 1 268.20 255.28 5.40 o -5 6 1 52.44 50.68 4.46 o -4 6 1 13.90 22.49 4.74 o -3 6 1 848.67 711.17 22.39 o -2 6 1 585.22 581.81 21.80 o -1 6 1 198.39 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