#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2203565.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_2203565_Fobs loop_ _publ_author_name 'You, Zhong-Lu' 'Zhu, Hai-Liang' 'Liu, Wei-Sheng' _publ_section_title ; Tris[2-(cyclopropyliminomethyl)phenolato]manganese(III) ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m603 _journal_page_last m605 _journal_volume 60 _journal_year 2004 _space_group_IT_number 60 _symmetry_space_group_name_Hall '-P 2n 2ab' _symmetry_space_group_name_H-M 'P b c n' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 19.2272 _cell_length_b 14.9480 _cell_length_c 36.4268 _exptl_crystal_F_000 4480.00 _reflns_d_resolution_high 0.8401 _[local]_cod_data_source_file ci6361Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' A in Pbcn' _shelx_refln_list_code 4 _shelx_f_calc_maximum 1103.30 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y+1/2, z+1/2' '-x, y, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y-1/2, -z-1/2' 'x, -y, z-1/2' '-x-1/2, y-1/2, 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 2 0 0 1217272.50 1103420.75 5257.47 o 4 0 0 150785.83 106810.41 1043.93 o 6 0 0 53901.14 58985.45 941.91 o 8 0 0 7943.03 8607.44 435.84 o 10 0 0 20170.31 18486.58 699.18 o 12 0 0 20199.03 19983.65 1026.89 o 14 0 0 206.30 -219.04 395.97 o 16 0 0 419.07 38.69 507.80 o 18 0 0 1591.27 2881.87 946.71 o 20 0 0 0.18 -17.57 898.39 o 22 0 0 64.86 186.71 984.05 o 1 1 0 6144.54 4314.82 988.45 o 3 1 0 18005.73 18745.13 384.89 o 5 1 0 4799.08 4365.15 366.50 o 7 1 0 7093.68 7847.30 340.50 o 9 1 0 12963.57 10076.01 432.36 o 11 1 0 7031.44 7347.33 431.02 o 13 1 0 418.30 883.09 290.18 o 15 1 0 439.67 338.53 453.99 o 17 1 0 579.46 226.57 400.33 o 19 1 0 34.44 154.43 469.18 o 21 1 0 0.18 113.51 636.74 o 0 2 0 291090.53 411051.00 4028.47 o 2 2 0 53165.71 77378.17 2224.59 o 4 2 0 16734.65 19903.26 708.59 o 6 2 0 16121.98 16023.01 701.30 o 8 2 0 17363.47 18852.24 532.30 o 10 2 0 8241.47 7557.30 413.31 o 12 2 0 1870.10 2020.31 311.19 o 14 2 0 385.01 552.73 284.49 o 16 2 0 718.11 436.80 421.49 o 18 2 0 307.68 187.32 432.99 o 20 2 0 1456.09 1526.83 558.95 o 22 2 0 257.24 915.55 713.02 o 1 3 0 9348.80 8128.99 585.14 o 3 3 0 129390.09 151919.63 3604.16 o 5 3 0 20.29 105.37 159.98 o 7 3 0 31171.96 32974.95 992.35 o 9 3 0 47391.28 47638.23 972.06 o 11 3 0 2678.17 2337.29 352.60 o 13 3 0 5333.97 5964.05 435.07 o 15 3 0 1489.87 1878.97 467.74 o 17 3 0 593.83 720.36 455.38 o 19 3 0 1.30 -162.27 449.95 o 21 3 0 47.78 203.93 512.27 o 0 4 0 1197.70 2291.00 384.40 o 2 4 0 30039.11 40329.79 3439.56 o 4 4 0 107.90 3.11 161.69 o 6 4 0 8387.37 7416.01 362.73 o 8 4 0 4943.25 4509.43 322.84 o 10 4 0 948.03 902.59 242.88 o 12 4 0 5861.21 7331.60 441.79 o 14 4 0 6815.58 7125.89 678.30 o 16 4 0 4184.89 5129.94 699.17 o 18 4 0 188.65 -124.07 435.12 o 20 4 0 954.03 1384.77 538.30 o 22 4 0 854.78 979.96 601.80 o 1 5 0 2378.63 1826.71 225.46 o 3 5 0 88.14 -29.72 171.85 o 5 5 0 797.16 562.84 307.85 o 7 5 0 2992.32 5237.27 1246.50 o 9 5 0 2.39 613.68 250.78 o 11 5 0 86.91 312.62 231.64 o 13 5 0 506.24 275.93 355.86 o 15 5 0 507.30 409.02 399.64 o 17 5 0 997.41 1445.53 515.71 o 19 5 0 121.31 -446.30 446.30 o 21 5 0 22.09 -333.87 654.34 o 0 6 0 19214.60 21515.19 1058.74 o 2 6 0 2339.39 3339.18 296.97 o 4 6 0 19441.16 21083.96 785.00 o 6 6 0 15229.06 16082.72 555.48 o 8 6 0 7.73 68.36 235.72 o 10 6 0 1386.61 1585.19 297.91 o 12 6 0 4499.55 4405.97 516.44 o 14 6 0 2868.88 2571.75 500.86 o 16 6 0 667.00 488.72 434.00 o 18 6 0 227.06 165.90 464.83 o 20 6 0 1364.35 1838.57 1075.21 o 1 7 0 1913.25 1716.88 272.38 o 3 7 0 10324.48 11781.35 903.74 o 5 7 0 2257.56 2469.41 299.31 o 7 7 0 4472.47 3915.90 355.77 o 9 7 0 891.15 998.24 289.47 o 11 7 0 505.49 154.48 354.83 o 13 7 0 506.41 88.46 367.11 o 15 7 0 750.59 285.38 408.55 o 17 7 0 228.21 40.29 600.46 o 19 7 0 15.97 447.30 640.05 o 21 7 0 218.34 -245.46 627.98 o 0 8 0 4351.83 6518.67 2225.10 o 2 8 0 224.05 631.83 369.15 o 4 8 0 7620.52 7500.71 488.11 o 6 8 0 50.55 77.08 239.91 o 8 8 0 67.72 216.15 286.19 o 10 8 0 510.23 1282.94 416.33 o 12 8 0 376.92 545.28 414.52 o 14 8 0 92.10 587.86 567.83 o 16 8 0 37.95 658.99 602.76 o 18 8 0 224.44 527.84 691.56 o 20 8 0 12.43 -606.51 631.79 o 1 9 0 1737.21 2779.39 506.30 o 3 9 0 6757.90 6323.45 472.89 o 5 9 0 5888.42 6550.07 436.63 o 7 9 0 3350.15 3162.33 369.70 o 9 9 0 11.37 -153.08 355.16 o 11 9 0 271.78 -268.49 500.32 o 13 9 0 281.36 23.96 529.63 o 15 9 0 927.75 862.97 621.94 o 17 9 0 28.02 9.26 621.69 o 19 9 0 15.36 -130.62 643.94 o 0 10 0 12519.74 12798.37 982.96 o 2 10 0 4382.93 4857.24 466.56 o 4 10 0 2524.06 2831.31 406.03 o 6 10 0 2198.87 2072.94 354.35 o 8 10 0 92.52 86.98 425.23 o 10 10 0 712.97 1049.59 632.99 o 12 10 0 172.84 98.01 549.53 o 14 10 0 665.60 728.70 615.66 o 16 10 0 1642.28 1920.05 723.37 o 18 10 0 907.16 919.26 694.28 o 1 11 0 132.47 -160.88 243.72 o 3 11 0 674.50 1366.41 344.41 o 5 11 0 41.52 121.46 357.51 o 7 11 0 707.69 720.35 491.00 o 9 11 0 1236.82 635.71 477.11 o 11 11 0 1689.84 1903.55 677.05 o 13 11 0 357.28 -250.98 533.26 o 15 11 0 300.00 685.39 663.76 o 17 11 0 421.59 28.59 676.55 o 0 12 0 7121.68 7566.31 730.32 o 2 12 0 7.93 237.05 362.83 o 4 12 0 3466.38 2966.65 557.92 o 6 12 0 55.91 314.69 530.84 o 8 12 0 1071.52 436.65 514.29 o 10 12 0 2461.38 2703.51 675.52 o 12 12 0 2221.43 2086.65 712.11 o 14 12 0 1689.07 1087.00 661.73 o 16 12 0 1162.34 1092.84 693.88 o 1 13 0 568.09 548.59 533.32 o 3 13 0 1456.04 1170.87 416.89 o 5 13 0 4084.08 3687.24 686.60 o 7 13 0 6402.71 6294.62 844.60 o 9 13 0 2734.86 2160.00 652.59 o 11 13 0 1806.76 1214.16 712.63 o 13 13 0 2442.96 1659.30 697.67 o 15 13 0 870.64 960.63 736.51 o 0 14 0 69.04 -331.68 674.34 o 2 14 0 1371.98 1486.10 604.63 o 4 14 0 5790.05 7606.65 1412.38 o 6 14 0 5489.80 5221.40 818.09 o 8 14 0 2382.93 2342.23 717.31 o 10 14 0 588.08 1125.57 725.10 o 12 14 0 26.00 -311.54 627.02 o 14 14 0 18.14 -250.61 655.67 o 1 15 0 105.91 387.96 560.60 o 3 15 0 1.59 114.22 834.69 o 5 15 0 94.44 137.60 656.76 o 7 15 0 232.96 -221.85 955.50 o 9 15 0 15.21 -61.13 572.54 o 11 15 0 843.34 865.37 790.86 o 0 16 0 17506.55 17201.17 1880.25 o 2 16 0 14339.50 15020.00 1882.44 o 4 16 0 7577.99 7297.15 1132.21 o 6 16 0 6021.75 6651.42 1107.98 o 8 16 0 4529.13 3239.91 1410.18 o 10 16 0 1562.41 2139.44 1295.96 o 1 17 0 32.97 -215.26 885.21 o 3 17 0 217.24 287.75 1021.39 o 5 17 0 1095.72 865.51 825.01 o 1 1 1 8353.90 6094.35 408.67 o 2 1 1 12272.50 10635.88 256.00 o 3 1 1 4524.34 4614.51 123.83 o 4 1 1 312.86 246.14 93.45 o 5 1 1 583.20 628.76 101.03 o 6 1 1 15520.39 15528.28 400.11 o 7 1 1 4696.67 4625.08 192.38 o 8 1 1 9480.90 9219.95 250.69 o 9 1 1 2915.91 2480.91 172.05 o 10 1 1 28218.78 29351.44 670.59 o 11 1 1 5297.16 5370.49 275.75 o 12 1 1 18641.39 18663.74 475.31 o 13 1 1 16.47 250.04 194.03 o 14 1 1 7541.95 7854.38 399.25 o 15 1 1 1009.86 1092.25 256.72 o 16 1 1 11.77 -260.16 260.16 o 17 1 1 107.36 67.51 281.90 o 18 1 1 2.38 -244.96 291.00 o 19 1 1 187.59 134.08 328.27 o 20 1 1 1035.85 1035.24 459.97 o 21 1 1 286.53 416.46 452.08 o 22 1 1 279.58 582.40 516.44 o 0 2 1 2693.00 5279.40 296.40 o 1 2 1 78924.09 106966.09 2102.64 o 2 2 1 27022.29 25912.70 538.04 o 3 2 1 118460.29 133820.48 856.28 o 4 2 1 16150.59 18875.96 315.69 o 5 2 1 5477.48 6146.81 197.33 o 6 2 1 1041.66 1158.05 181.76 o 7 2 1 10093.47 10811.21 421.73 o 8 2 1 2351.19 2760.80 194.45 o 9 2 1 2853.45 3823.18 368.93 o 10 2 1 1859.73 2163.21 203.47 o 11 2 1 1094.03 1457.92 197.94 o 12 2 1 2710.79 3125.89 236.07 o 13 2 1 2554.18 2306.97 234.44 o 14 2 1 2632.51 2265.92 247.77 o 15 2 1 189.52 -33.51 227.76 o 16 2 1 896.70 619.82 304.72 o 17 2 1 7.66 -57.67 284.75 o 18 2 1 112.93 -115.82 297.69 o 19 2 1 75.04 233.93 333.88 o 20 2 1 602.02 911.15 373.29 o 21 2 1 78.96 -139.27 350.67 o 22 2 1 57.68 462.87 446.71 o 1 3 1 220.02 94.36 102.33 o 2 3 1 370.26 396.60 108.49 o 3 3 1 946.34 2917.02 361.01 o 4 3 1 2260.53 2410.96 159.99 o 5 3 1 184.38 201.05 190.23 o 6 3 1 3000.45 3278.42 203.72 o 7 3 1 5790.83 7240.56 300.12 o 8 3 1 3925.19 4010.16 296.60 o 9 3 1 4820.26 5066.39 412.10 o 10 3 1 185.49 415.24 155.26 o 11 3 1 180.60 68.90 147.25 o 12 3 1 203.17 199.40 168.79 o 13 3 1 2005.26 2246.55 232.31 o 14 3 1 2019.31 1896.38 267.46 o 15 3 1 1049.32 708.13 286.52 o 16 3 1 1920.80 1960.46 352.15 o 17 3 1 277.23 315.74 293.90 o 18 3 1 11.34 -66.53 303.23 o 19 3 1 12.04 -299.85 313.36 o 20 3 1 97.43 -144.91 342.14 o 21 3 1 119.15 -311.31 355.55 o 22 3 1 97.87 -293.60 365.92 o 0 4 1 17044.23 22861.88 637.78 o 1 4 1 3141.92 4634.04 219.03 o 2 4 1 6022.45 7391.71 310.62 o 3 4 1 37236.91 45465.18 1314.03 o 4 4 1 14351.73 12900.22 343.50 o 5 4 1 36165.04 37454.66 487.06 o 6 4 1 862.60 1127.37 166.15 o 7 4 1 7202.96 7197.78 263.89 o 8 4 1 188.47 306.55 156.99 o 9 4 1 11.74 41.14 147.16 o 10 4 1 3532.10 3012.66 215.09 o 11 4 1 2929.66 2491.37 215.71 o 12 4 1 2722.41 2459.67 220.31 o 13 4 1 8.68 -193.39 193.39 o 14 4 1 564.45 413.24 258.03 o 15 4 1 69.86 2.18 267.57 o 16 4 1 236.58 264.48 292.18 o 17 4 1 1.91 -151.63 291.10 o 18 4 1 447.66 151.56 309.72 o 19 4 1 44.02 -88.62 319.18 o 20 4 1 330.93 361.35 358.81 o 21 4 1 2.44 -345.47 345.47 o 22 4 1 55.12 260.13 430.65 o 1 5 1 31.89 -24.88 121.84 o 2 5 1 2210.60 2583.46 187.42 o 3 5 1 1198.99 808.01 146.63 o 4 5 1 16238.40 17436.13 348.00 o 5 5 1 13973.27 15437.52 346.61 o 6 5 1 51315.85 54919.40 1126.50 o 7 5 1 41710.69 45700.91 775.51 o 8 5 1 322.50 635.54 174.31 o 9 5 1 10589.20 12169.29 357.45 o 10 5 1 505.00 508.10 168.98 o 11 5 1 5063.86 3891.72 247.21 o 12 5 1 3028.77 3034.67 276.00 o 13 5 1 415.71 446.62 249.91 o 14 5 1 1787.04 1698.26 309.48 o 15 5 1 20.34 131.59 269.00 o 16 5 1 294.53 186.62 290.92 o 17 5 1 379.58 127.36 302.27 o 18 5 1 86.50 -159.59 300.83 o 19 5 1 264.52 -230.15 337.31 o 20 5 1 12.12 -281.32 386.87 o 21 5 1 30.48 -174.53 402.63 o 0 6 1 36173.10 47979.89 2231.07 o 1 6 1 2702.39 2843.06 226.20 o 2 6 1 19188.98 21300.24 948.22 o 3 6 1 505.06 618.60 157.86 o 4 6 1 15693.75 19183.94 461.57 o 5 6 1 5262.11 6818.40 575.30 o 6 6 1 7821.93 7402.51 287.30 o 7 6 1 940.48 960.01 181.69 o 8 6 1 5067.73 4415.22 255.86 o 9 6 1 602.32 590.64 177.77 o 10 6 1 9664.30 9268.22 341.67 o 11 6 1 2126.28 1772.10 244.59 o 12 6 1 2223.82 2203.50 311.34 o 13 6 1 1610.64 991.80 278.52 o 14 6 1 17.80 57.38 274.72 o 15 6 1 556.44 99.97 272.80 o 16 6 1 63.98 28.96 284.04 o 17 6 1 1301.82 846.16 333.59 o 18 6 1 675.69 691.40 392.41 o 19 6 1 383.08 120.92 431.00 o 20 6 1 656.56 563.06 469.75 o 21 6 1 100.03 -280.06 488.09 o 1 7 1 1087.21 494.13 163.11 o 2 7 1 99.07 -13.14 162.80 o 3 7 1 510.76 654.45 178.47 o 4 7 1 1740.58 1990.67 203.45 o 5 7 1 5555.63 6205.08 274.47 o 6 7 1 14.52 -88.80 157.37 o 7 7 1 10055.68 9790.95 341.77 o 8 7 1 189.51 272.84 182.40 o 9 7 1 1826.47 1560.42 218.04 o 10 7 1 712.30 643.73 222.22 o 11 7 1 493.69 335.85 238.65 o 12 7 1 809.65 448.28 271.26 o 13 7 1 109.98 -172.76 260.86 o 14 7 1 79.50 -109.30 272.45 o 15 7 1 37.43 -98.02 309.53 o 16 7 1 123.42 217.31 340.51 o 17 7 1 30.21 -142.00 403.86 o 18 7 1 79.32 -124.08 420.55 o 19 7 1 183.03 -32.16 430.34 o 20 7 1 139.82 54.04 473.27 o 21 7 1 82.44 -197.71 464.19 o 0 8 1 46659.27 51564.41 1096.63 o 1 8 1 334.20 527.46 186.56 o 2 8 1 39547.67 48732.63 758.76 o 3 8 1 1566.05 1826.70 222.29 o 4 8 1 20228.81 22062.87 532.19 o 5 8 1 21.08 -16.77 165.08 o 6 8 1 8826.17 9392.11 344.10 o 7 8 1 720.90 850.08 197.17 o 8 8 1 11348.91 10701.06 387.43 o 9 8 1 8101.40 7975.35 393.22 o 10 8 1 11900.35 11676.88 518.78 o 11 8 1 5508.69 5720.43 417.70 o 12 8 1 3856.28 3948.46 384.49 o 13 8 1 3438.55 3574.34 433.07 o 14 8 1 929.28 633.10 390.84 o 15 8 1 2968.90 3410.56 518.54 o 16 8 1 1918.45 1875.12 479.40 o 17 8 1 3172.05 4121.39 646.45 o 18 8 1 371.59 -17.59 454.89 o 19 8 1 2264.45 3079.81 591.05 o 20 8 1 10.81 -221.34 465.53 o 1 9 1 1013.90 1363.73 198.61 o 2 9 1 17.51 -171.04 171.04 o 3 9 1 1175.50 1229.03 212.37 o 4 9 1 1694.31 1929.88 238.31 o 5 9 1 577.64 683.14 194.09 o 6 9 1 121.39 392.35 192.40 o 7 9 1 171.66 310.27 222.81 o 8 9 1 1672.78 1572.66 237.71 o 9 9 1 277.79 489.81 305.34 o 10 9 1 2650.31 2542.67 390.79 o 11 9 1 17.98 -6.09 369.38 o 12 9 1 446.34 178.66 379.85 o 13 9 1 610.79 682.41 407.14 o 14 9 1 31.02 -262.84 376.44 o 15 9 1 192.61 66.83 412.14 o 16 9 1 5.16 -141.59 411.85 o 17 9 1 128.02 -115.68 437.73 o 18 9 1 55.73 -128.05 439.99 o 19 9 1 19.23 -447.95 447.95 o 0 10 1 7269.69 6515.16 536.43 o 1 10 1 721.25 1155.74 272.37 o 2 10 1 11792.21 12290.67 454.39 o 3 10 1 49.22 45.58 205.38 o 4 10 1 6211.93 6236.29 359.85 o 5 10 1 735.61 1013.00 303.12 o 6 10 1 1521.64 1495.15 256.63 o 7 10 1 2369.59 2125.61 268.53 o 8 10 1 4043.31 4305.62 400.71 o 9 10 1 5656.07 5529.78 536.16 o 10 10 1 2466.74 2595.42 462.46 o 11 10 1 4236.46 4135.76 532.63 o 12 10 1 1838.44 1626.10 445.16 o 13 10 1 1385.38 1427.54 445.01 o 14 10 1 2605.64 2441.24 499.44 o 15 10 1 1068.65 878.89 454.70 o 16 10 1 220.49 114.64 401.52 o 17 10 1 554.33 21.16 443.80 o 18 10 1 84.82 84.21 462.62 o 1 11 1 1398.13 1464.98 216.47 o 2 11 1 1618.70 1453.13 234.53 o 3 11 1 5099.74 4865.62 378.11 o 4 11 1 4708.03 4824.61 379.09 o 5 11 1 2027.46 2254.97 308.92 o 6 11 1 6265.78 6286.08 408.66 o 7 11 1 733.85 941.89 307.59 o 8 11 1 3595.82 3251.77 457.32 o 9 11 1 1011.25 590.76 364.14 o 10 11 1 154.17 -96.09 369.90 o 11 11 1 179.16 168.21 408.56 o 12 11 1 27.59 149.10 385.92 o 13 11 1 613.83 282.38 409.07 o 14 11 1 289.82 -119.34 412.22 o 15 11 1 1662.49 1654.37 514.99 o 16 11 1 435.22 624.70 479.64 o 17 11 1 88.68 -164.28 470.75 o 0 12 1 26.70 482.73 458.53 o 1 12 1 852.63 873.49 241.56 o 2 12 1 833.99 853.06 281.96 o 3 12 1 4009.26 3230.07 364.65 o 4 12 1 753.97 374.70 301.77 o 5 12 1 7004.78 7094.87 454.92 o 6 12 1 1.33 -205.22 291.55 o 7 12 1 3634.00 3787.20 485.99 o 8 12 1 96.38 346.31 377.72 o 9 12 1 635.17 649.08 375.53 o 10 12 1 539.63 565.59 399.92 o 11 12 1 372.95 542.91 430.71 o 12 12 1 394.99 -95.15 418.86 o 13 12 1 825.42 675.54 445.44 o 14 12 1 425.45 526.31 451.07 o 15 12 1 106.34 -210.43 451.57 o 16 12 1 714.10 945.36 495.72 o 1 13 1 181.07 298.03 332.26 o 2 13 1 49.66 206.15 291.71 o 3 13 1 441.94 513.06 284.16 o 4 13 1 1084.98 785.26 313.79 o 5 13 1 111.07 303.97 313.62 o 6 13 1 75.70 358.21 370.58 o 7 13 1 21.91 493.19 391.38 o 8 13 1 368.60 574.86 383.08 o 9 13 1 89.78 -178.23 353.79 o 10 13 1 1.28 -46.28 403.27 o 11 13 1 459.26 498.41 462.45 o 12 13 1 56.83 -169.93 421.78 o 13 13 1 311.97 318.98 458.62 o 14 13 1 450.54 830.58 491.69 o 15 13 1 10.60 -178.23 460.63 o 0 14 1 1682.45 1974.26 604.74 o 1 14 1 2899.17 2923.31 475.52 o 2 14 1 498.40 982.57 401.16 o 3 14 1 748.35 249.29 366.07 o 4 14 1 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