#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2011390.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_2011390_Fobs loop_ _publ_author_name 'Li, Ming' 'Shang, Maoyu' 'Duval, Hugues F.' 'Scheidt, W. Robert' _publ_section_title ; \m-Oxo-bis[(2,3,12,13-tetrabromo-5,10,15,20-tetraphenylporphyrinato)iron(III)] bis(dichloromethane) solvate ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1206 _journal_page_last 1207 _journal_volume 56 _journal_year 2000 _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 119.104 _cell_angle_gamma 90.000 _cell_length_a 35.1613 _cell_length_b 13.7632 _cell_length_c 18.8455 _exptl_crystal_F_000 4224.00 _reflns_d_resolution_high 0.7487 _[local]_cod_data_source_file bk1532Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' sc2001 in C 2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 955.71 _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 72369.30 58894.68 308.08 o 6 0 0 169501.42 188887.13 691.96 o 8 0 0 3509.29 3454.97 143.46 o 10 0 0 33703.50 30991.34 371.97 o 12 0 0 12615.17 13200.42 285.88 o 14 0 0 1478.53 2010.54 152.56 o 16 0 0 26920.82 24743.71 475.17 o 18 0 0 10344.03 11151.41 335.91 o 20 0 0 40386.17 35779.81 2203.40 o 22 0 0 7111.33 8014.22 291.68 o 24 0 0 189551.39 171193.34 6105.19 o 26 0 0 162095.86 150758.41 3490.72 o 28 0 0 13429.76 13193.31 608.54 o 30 0 0 14618.19 15672.83 848.24 o 32 0 0 80600.84 83808.55 1487.82 o 34 0 0 16016.38 16476.29 914.62 o 36 0 0 5563.58 6371.71 631.85 o 38 0 0 7007.28 6481.11 604.79 o 3 1 0 265.37 361.76 25.52 o 5 1 0 274.65 462.92 86.81 o 7 1 0 1807.90 1677.69 50.31 o 9 1 0 48925.85 39970.40 2911.39 o 11 1 0 116514.90 113909.78 2005.28 o 13 1 0 7086.48 8587.56 230.18 o 15 1 0 42725.34 35058.36 686.58 o 17 1 0 34402.92 31534.65 205.04 o 19 1 0 11162.89 12272.08 367.17 o 21 1 0 15395.82 17658.22 282.93 o 23 1 0 200.86 519.22 280.90 o 25 1 0 4692.80 4692.31 197.30 o 27 1 0 15303.36 16501.17 889.26 o 29 1 0 2459.74 3219.62 395.55 o 31 1 0 15143.42 16749.84 1251.03 o 33 1 0 5056.86 6110.38 525.77 o 35 1 0 4513.30 4821.71 409.72 o 37 1 0 1730.81 1691.52 484.78 o 0 2 0 1013.86 1607.93 240.51 o 2 2 0 4666.45 4605.20 52.71 o 4 2 0 70459.48 66177.51 1356.50 o 6 2 0 2420.17 2660.59 67.63 o 8 2 0 6860.22 6283.98 129.24 o 10 2 0 81946.59 80180.54 713.63 o 12 2 0 43510.66 38997.87 1139.73 o 14 2 0 8239.99 9385.43 130.71 o 16 2 0 61193.48 54558.42 1013.90 o 18 2 0 30832.96 29432.08 1214.41 o 20 2 0 15476.43 16333.61 190.84 o 22 2 0 14697.73 13672.91 370.79 o 24 2 0 1937.13 2019.48 270.14 o 26 2 0 12.97 184.01 323.37 o 28 2 0 1911.39 2089.39 258.73 o 30 2 0 6122.09 6721.57 471.02 o 32 2 0 27878.57 30668.33 626.36 o 34 2 0 5931.83 6802.95 1018.91 o 36 2 0 1330.57 1460.45 469.57 o 38 2 0 3233.36 4242.96 470.69 o 1 3 0 5482.53 5273.89 49.26 o 3 3 0 9468.67 9441.31 145.39 o 5 3 0 350207.19 394957.88 3528.62 o 7 3 0 65782.70 63660.82 1092.20 o 9 3 0 594.99 669.25 48.29 o 11 3 0 169452.72 167344.30 2008.76 o 13 3 0 11805.71 14236.60 186.85 o 15 3 0 6945.00 8155.26 207.66 o 17 3 0 59.37 364.55 160.80 o 19 3 0 120840.40 111114.77 1528.02 o 21 3 0 50163.87 44938.47 727.10 o 23 3 0 174.68 451.52 190.27 o 25 3 0 6662.12 6047.71 310.81 o 27 3 0 8300.70 8837.59 349.23 o 29 3 0 8542.01 9031.38 697.64 o 31 3 0 82617.22 79314.23 1348.83 o 33 3 0 155.10 1311.14 533.27 o 35 3 0 13379.14 15274.57 946.52 o 37 3 0 18650.37 21621.07 1755.23 o 0 4 0 29945.37 28694.76 268.06 o 2 4 0 3723.72 3733.81 99.56 o 4 4 0 22423.37 20822.46 248.46 o 6 4 0 9785.33 10043.46 141.15 o 8 4 0 30977.15 27496.56 586.69 o 10 4 0 1601.26 1633.75 64.97 o 12 4 0 2803.11 1951.60 71.14 o 14 4 0 64302.75 63072.88 1395.76 o 16 4 0 125.01 868.89 314.62 o 18 4 0 373.16 369.96 163.25 o 20 4 0 21767.38 22146.11 444.22 o 22 4 0 10587.44 11011.93 595.65 o 24 4 0 990.39 1177.07 126.76 o 26 4 0 911.36 991.88 288.10 o 28 4 0 6410.41 6299.57 456.33 o 30 4 0 12220.75 13045.67 561.38 o 32 4 0 872.61 1039.79 502.29 o 34 4 0 3686.16 3302.03 627.44 o 36 4 0 92.84 332.54 393.63 o 1 5 0 181056.20 187026.47 3273.94 o 3 5 0 178376.45 177332.83 1447.78 o 5 5 0 318945.59 353891.69 1521.06 o 7 5 0 69358.90 66541.31 650.85 o 9 5 0 11106.62 11858.37 158.71 o 11 5 0 46564.07 40558.92 914.25 o 13 5 0 2188.69 2011.01 149.17 o 15 5 0 14915.97 17098.18 288.71 o 17 5 0 19528.87 19588.22 514.82 o 19 5 0 4693.39 4825.74 171.69 o 21 5 0 71652.70 64702.71 2251.73 o 23 5 0 58704.30 52864.34 1917.29 o 25 5 0 1634.11 1294.97 197.95 o 27 5 0 54524.54 41083.82 5903.29 o 29 5 0 75319.31 64650.45 1340.82 o 31 5 0 46212.73 46387.14 1665.49 o 33 5 0 6444.20 7146.95 541.08 o 35 5 0 392.23 -97.18 411.56 o 37 5 0 19073.96 21439.45 2043.98 o 0 6 0 39435.62 38026.81 1092.28 o 2 6 0 23280.37 22540.00 179.82 o 4 6 0 326.70 516.63 170.78 o 6 6 0 9429.62 10555.56 160.76 o 8 6 0 81746.33 78866.52 740.09 o 10 6 0 64692.42 62597.16 906.44 o 12 6 0 108529.84 98287.09 709.66 o 14 6 0 107848.64 96274.65 2337.70 o 16 6 0 1.38 -46.40 129.49 o 18 6 0 11479.41 11605.28 235.00 o 20 6 0 32925.66 30362.27 1202.09 o 22 6 0 1651.03 1202.15 201.39 o 24 6 0 39136.72 35389.99 746.62 o 26 6 0 25.47 -1.30 195.33 o 28 6 0 15653.38 14784.53 507.90 o 30 6 0 1905.63 2241.93 407.02 o 32 6 0 24.79 449.12 429.27 o 34 6 0 98.17 -391.09 391.09 o 36 6 0 5741.47 5930.46 515.87 o 1 7 0 20724.44 22470.95 260.77 o 3 7 0 3634.85 3282.54 174.62 o 5 7 0 33179.04 31186.63 351.05 o 7 7 0 4582.52 5144.32 184.10 o 9 7 0 832.73 1210.25 109.93 o 11 7 0 49337.83 46562.28 440.09 o 13 7 0 4819.58 4733.72 138.28 o 15 7 0 1569.79 1598.55 117.27 o 17 7 0 1246.52 1198.83 185.96 o 19 7 0 51717.77 45642.40 1136.09 o 21 7 0 4898.39 4418.49 382.46 o 23 7 0 1508.45 1741.63 207.44 o 25 7 0 4482.33 4128.37 210.44 o 27 7 0 1412.46 1436.19 370.47 o 29 7 0 2599.61 2052.06 420.23 o 31 7 0 1739.50 1625.89 453.54 o 33 7 0 477.27 588.09 451.22 o 35 7 0 68.10 559.76 457.30 o 0 8 0 235532.59 238548.55 3902.45 o 2 8 0 6160.57 6800.32 177.42 o 4 8 0 8865.71 8321.06 330.42 o 6 8 0 72232.80 64694.06 702.82 o 8 8 0 38529.34 35340.27 469.68 o 10 8 0 74244.94 68040.09 616.01 o 12 8 0 5633.22 5532.22 165.36 o 14 8 0 1261.54 1455.48 206.40 o 16 8 0 15686.93 15430.28 254.24 o 18 8 0 30468.90 29186.83 1056.11 o 20 8 0 1711.81 1911.88 219.80 o 22 8 0 21057.86 20810.91 319.10 o 24 8 0 17069.82 16415.03 332.06 o 26 8 0 28244.51 29380.69 1277.08 o 28 8 0 4158.43 2777.89 874.01 o 30 8 0 2614.14 2194.30 838.35 o 32 8 0 38068.05 35015.34 2203.26 o 34 8 0 15476.04 14133.04 534.60 o 1 9 0 1040.35 1204.66 177.13 o 3 9 0 123.20 281.13 182.23 o 5 9 0 16877.30 18911.19 247.38 o 7 9 0 60152.30 57557.46 652.00 o 9 9 0 8462.82 8096.99 172.49 o 11 9 0 9156.87 8750.28 168.82 o 13 9 0 4289.05 4293.88 149.22 o 15 9 0 881.18 998.66 195.88 o 17 9 0 354.88 1031.74 201.98 o 19 9 0 3171.74 2840.71 157.38 o 21 9 0 33.37 616.89 412.42 o 23 9 0 3327.25 3337.52 369.05 o 25 9 0 2100.93 2420.96 272.34 o 27 9 0 182.58 242.33 243.09 o 29 9 0 43.19 796.36 418.33 o 31 9 0 488.09 741.98 432.56 o 33 9 0 2483.05 1737.35 408.56 o 0 10 0 176627.13 168392.17 1619.15 o 2 10 0 11196.06 11284.10 384.52 o 4 10 0 23098.93 24421.33 299.60 o 6 10 0 67865.20 62409.05 730.59 o 8 10 0 2881.31 2882.01 159.80 o 10 10 0 17141.27 18140.73 552.93 o 12 10 0 49200.71 46349.21 1239.35 o 14 10 0 4541.56 4808.08 184.51 o 16 10 0 5664.40 5880.48 250.29 o 18 10 0 3624.96 3619.25 193.83 o 20 10 0 15816.09 16339.29 411.10 o 22 10 0 232.68 240.01 316.97 o 24 10 0 19184.33 18556.76 600.78 o 26 10 0 46798.27 48648.54 1294.86 o 28 10 0 4580.17 3510.90 544.87 o 30 10 0 453.29 783.82 379.26 o 32 10 0 17180.56 18734.68 998.71 o 1 11 0 266.02 437.50 207.58 o 3 11 0 2803.19 3195.56 180.06 o 5 11 0 22029.57 23437.80 365.13 o 7 11 0 9267.43 9282.91 227.85 o 9 11 0 63579.78 59011.60 925.09 o 11 11 0 37814.49 36353.71 953.13 o 13 11 0 12555.90 11909.67 379.29 o 15 11 0 23341.20 24895.56 586.94 o 17 11 0 12062.75 12203.39 266.14 o 19 11 0 27539.22 28880.02 707.25 o 21 11 0 275.51 174.67 232.99 o 23 11 0 9936.12 9600.39 326.51 o 25 11 0 9079.69 9546.06 339.11 o 27 11 0 5533.82 4889.10 401.30 o 29 11 0 748.33 474.99 359.06 o 31 11 0 364.30 91.00 612.18 o 0 12 0 44.67 72.09 543.60 o 2 12 0 267.41 349.43 293.34 o 4 12 0 4311.53 4516.76 202.35 o 6 12 0 1865.76 1520.26 172.02 o 8 12 0 7752.07 8263.58 256.12 o 10 12 0 5085.59 4594.36 208.05 o 12 12 0 358.45 309.85 303.24 o 14 12 0 728.71 749.13 254.90 o 16 12 0 28.98 -222.81 222.81 o 18 12 0 753.12 729.49 210.34 o 20 12 0 741.29 821.72 284.00 o 22 12 0 244.17 523.52 302.24 o 24 12 0 1232.34 1686.49 309.15 o 26 12 0 90.39 294.25 403.04 o 28 12 0 12612.84 11622.98 413.85 o 30 12 0 93.28 -13.00 607.41 o 1 13 0 32386.38 33106.71 663.48 o 3 13 0 9854.15 10940.34 370.28 o 5 13 0 95943.51 91867.45 2088.77 o 7 13 0 3985.64 3862.42 212.52 o 9 13 0 36.85 -249.93 249.93 o 11 13 0 11318.43 11096.00 286.95 o 13 13 0 4928.68 4679.86 245.10 o 15 13 0 60.10 33.08 255.53 o 17 13 0 6941.88 7063.28 260.48 o 19 13 0 668.68 929.01 291.55 o 21 13 0 13137.67 13581.62 401.12 o 23 13 0 14794.92 14242.25 713.78 o 25 13 0 4127.55 4125.90 430.65 o 27 13 0 10596.82 10830.53 521.56 o 0 14 0 1643.67 1146.75 547.37 o 2 14 0 2341.76 1921.60 393.59 o 4 14 0 529.70 601.82 233.35 o 6 14 0 4068.81 4540.74 302.73 o 8 14 0 4526.12 4503.30 229.91 o 10 14 0 3575.45 3554.93 228.59 o 12 14 0 37924.60 38192.21 1046.80 o 14 14 0 8956.50 8201.33 414.34 o 16 14 0 146.24 706.81 404.19 o 18 14 0 20465.09 21518.26 645.72 o 20 14 0 15990.36 17023.18 440.40 o 22 14 0 8870.66 8787.70 355.33 o 24 14 0 2437.23 2027.21 359.39 o 26 14 0 169.52 67.42 372.84 o 1 15 0 3988.14 4217.07 552.99 o 3 15 0 813.45 1313.11 428.51 o 5 15 0 28216.14 28321.39 643.62 o 7 15 0 0.13 -256.57 266.85 o 9 15 0 1414.78 1128.72 291.06 o 11 15 0 21677.07 23275.34 432.09 o 13 15 0 3490.53 3480.06 230.11 o 15 15 0 9660.71 10053.59 335.81 o 17 15 0 6942.93 6917.93 445.01 o 19 15 0 6508.28 6141.68 364.60 o 21 15 0 636.13 627.75 343.46 o 0 16 0 236.38 -548.35 608.62 o 2 16 0 1377.37 573.32 615.87 o 4 16 0 7668.83 8268.83 508.65 o 6 16 0 21.91 -268.20 411.06 o 8 16 0 249.00 -311.26 311.26 o 10 16 0 8916.79 10217.05 347.31 o 12 16 0 984.83 472.62 432.89 o 14 16 0 6477.66 6497.80 349.82 o 16 16 0 2177.15 3154.48 1194.10 o 18 16 0 144.00 1082.49 441.98 o 1 17 0 3004.22 3048.91 610.76 o 3 17 0 17.14 215.12 447.28 o 5 17 0 837.01 1251.57 402.79 o 7 17 0 18687.53 18858.86 942.11 o 9 17 0 2188.44 1310.86 227.59 o 11 17 0 43.76 286.09 275.34 o 13 17 0 5309.93 4251.88 475.59 o -39 1 1 5959.81 7339.10 1374.96 o -37 1 1 7277.53 6888.11 487.87 o -35 1 1 19827.45 23146.59 1058.51 o -33 1 1 28012.65 33529.48 734.30 o -31 1 1 494.80 512.06 280.74 o -29 1 1 5221.22 5996.42 296.25 o -27 1 1 8157.11 8080.87 450.79 o -25 1 1 21486.67 22000.04 346.79 o -23 1 1 832.84 1081.18 246.94 o -21 1 1 14845.32 15449.47 571.99 o -19 1 1 1462.54 2024.55 140.25 o -17 1 1 91599.01 85115.87 1219.75 o -15 1 1 7851.18 8059.50 171.01 o -13 1 1 4184.11 3946.10 161.05 o -11 1 1 272355.59 277305.22 3123.87 o -9 1 1 106358.62 103338.06 3965.61 o -7 1 1 475941.31 557686.00 17699.59 o -5 1 1 5826.46 5461.54 83.10 o -3 1 1 24200.69 20586.91 662.36 o 1 1 1 9403.50 7819.70 376.68 o 3 1 1 4130.66 4101.62 88.85 o 5 1 1 10077.71 9388.31 178.87 o 7 1 1 19848.79 17564.96 903.66 o 9 1 1 5549.60 6320.53 177.38 o 11 1 1 4087.69 4277.19 87.93 o 13 1 1 37259.97 34587.95 727.95 o 15 1 1 38183.74 33986.73 601.63 o 17 1 1 10092.21 10376.94 157.55 o 19 1 1 1036.73 989.24 383.03 o 21 1 1 42994.40 41313.09 868.49 o 23 1 1 12635.47 12880.52 436.67 o 25 1 1 5254.25 5080.22 306.64 o 27 1 1 178.43 135.13 335.68 o 29 1 1 6732.07 7223.09 410.86 o 31 1 1 12687.22 13635.59 490.34 o 33 1 1 313.40 1255.38 491.78 o 35 1 1 11157.31 11659.54 593.06 o 37 1 1 1661.66 1575.54 462.37 o -38 2 1 5516.88 5703.46 469.72 o -36 2 1 1873.33 1847.24 495.19 o -34 2 1 7152.87 8188.35 1372.60 o -32 2 1 11830.68 11772.50 485.42 o -30 2 1 2757.00 2513.02 689.46 o -28 2 1 3701.28 3941.16 213.64 o -26 2 1 14974.40 15444.46 486.98 o -24 2 1 24567.51 24484.38 351.37 o -22 2 1 32784.86 31205.10 1720.31 o -20 2 1 20760.46 20918.29 947.83 o -18 2 1 24454.56 24136.53 268.07 o -16 2 1 61079.83 51617.35 1335.62 o -14 2 1 86269.73 80968.18 1150.79 o -12 2 1 38795.78 33216.80 874.90 o -10 2 1 252550.33 274152.94 3594.18 o -8 2 1 95602.48 91154.56 1360.74 o -6 2 1 64617.54 62852.44 1181.16 o -4 2 1 8.24 190.73 36.58 o -2 2 1 4813.17 4686.56 100.00 o 0 2 1 7569.86 6563.96 148.91 o 2 2 1 4923.25 5183.14 63.06 o 4 2 1 101380.33 96767.63 1378.12 o 6 2 1 145575.02 144024.73 4465.79 o 8 2 1 4442.27 5056.20 132.31 o 10 2 1 110806.19 101557.58 5652.07 o 12 2 1 94479.32 89079.27 876.43 o 14 2 1 2173.73 2729.63 248.28 o 16 2 1 91940.54 81755.63 2517.27 o 18 2 1 189015.77 183792.56 3051.33 o 20 2 1 68981.21 62254.23 1011.95 o 22 2 1 20.90 47.81 103.90 o 24 2 1 2486.91 1765.67 352.42 o 26 2 1 28835.83 28311.44 826.98 o 28 2 1 753.15 636.71 407.55 o 30 2 1 11.42 304.90 423.59 o 32 2 1 27036.87 29325.90 1639.21 o 34 2 1 389.85 -123.18 445.68 o 36 2 1 4069.01 4711.35 948.01 o -39 3 1 1666.27 2126.68 679.73 o -37 3 1 6559.42 8386.26 476.57 o -35 3 1 2335.50 2237.59 575.22 o -33 3 1 75.51 523.24 420.89 o -31 3 1 7082.16 7632.64 413.43 o -29 3 1 12389.29 12286.50 390.74 o -27 3 1 2997.91 3184.82 317.17 o -25 3 1 8776.25 8536.01 264.60 o -23 3 1 37909.28 37605.22 2224.10 o -21 3 1 13537.34 13535.11 284.47 o -19 3 1 80722.97 75139.76 2877.54 o -17 3 1 40354.82 35114.68 800.67 o -15 3 1 43787.66 40005.27 792.01 o -13 3 1 12329.30 11806.14 249.27 o -11 3 1 189371.89 186925.89 3120.68 o -9 3 1 44947.78 42930.98 1319.76 o -7 3 1 4530.05 4192.41 111.05 o -5 3 1 170871.09 178452.69 962.65 o -3 3 1 948.66 1240.46 46.23 o -1 3 1 1750.31 1847.35 40.45 o 1 3 1 61546.22 55210.44 736.22 o 3 3 1 19782.36 17795.19 219.47 o 5 3 1 42423.25 38595.30 678.72 o 7 3 1 191738.11 194257.16 2461.38 o 9 3 1 42507.36 38432.73 822.75 o 11 3 1 43124.27 41011.30 2172.51 o 13 3 1 76721.34 74573.89 3402.08 o 15 3 1 64491.47 57172.13 364.40 o 17 3 1 12976.34 13118.33 360.25 o 19 3 1 2554.33 2503.16 234.81 o 21 3 1 150232.78 138210.69 1981.43 o 23 3 1 59492.57 57530.30 3924.41 o 25 3 1 694.28 694.56 600.44 o 27 3 1 30753.43 31957.03 952.25 o 29 3 1 152.09 1256.21 570.79 o 31 3 1 353.36 -80.46 445.01 o 33 3 1 8779.55 8644.35 434.07 o 35 3 1 5337.18 6046.73 407.26 o 37 3 1 776.57 251.50 396.65 o -38 4 1 40504.97 50063.78 2032.21 o -36 4 1 23155.62 25299.42 2197.77 o -34 4 1 5854.02 7280.26 807.06 o -32 4 1 16169.28 16791.18 554.38 o -30 4 1 39051.63 41634.43 1151.81 o -28 4 1 21364.48 20382.96 1167.79 o -26 4 1 1076.72 684.11 275.12 o -24 4 1 7327.47 7327.75 419.89 o -22 4 1 16530.46 17096.75 497.01 o -20 4 1 7304.96 7736.58 215.22 o -18 4 1 5648.48 5699.86 136.26 o -16 4 1 60917.88 57753.31 901.12 o -14 4 1 379.81 298.96 94.67 o -12 4 1 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