#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:24:03 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181016 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/96/2209677.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_2209677_Fobs loop_ _publ_author_name 'Che, Guang-Bo' _publ_section_title ; Poly[bis[[4-(1H-1,3,7,8-tetraazacyclopenta[l]phenanthren-2-yl)phenol-\k^2^N^7^,N^8^]manganese(II)]-di-\m~3~-benzene-1,3-dicarboxylato-\k^4^O:O':O'',O'''] ; _journal_coeditor_code TK2053 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1686 _journal_page_last m1688 _journal_volume 62 _journal_year 2006 _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 109.784 _cell_angle_gamma 90.000 _cell_length_a 15.3177 _cell_length_b 16.4532 _cell_length_c 18.6600 _exptl_crystal_F_000 2168.00 _reflns_d_resolution_high 0.7707 _cod_data_source_file tk2053Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' sad in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 936.70 _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 19387.76 16291.66 335.75 o 6 0 0 22035.20 21058.40 422.96 o 8 0 0 1463.91 2077.07 544.36 o 10 0 0 33.78 -114.97 154.68 o 12 0 0 408.61 597.19 246.06 o 14 0 0 5691.11 6466.32 309.99 o 16 0 0 697.82 844.41 271.70 o 18 0 0 609.42 260.39 397.96 o 3 1 0 16127.51 16236.69 241.56 o 5 1 0 18173.02 17152.12 338.70 o 7 1 0 4837.11 4902.21 198.46 o 9 1 0 9219.32 10456.85 255.54 o 11 1 0 1216.39 1337.87 141.63 o 13 1 0 925.67 1330.46 157.42 o 15 1 0 515.01 701.59 158.79 o 17 1 0 226.04 142.91 165.67 o 2 2 0 20254.30 16054.17 282.98 o 4 2 0 7330.12 6860.47 187.67 o 6 2 0 588.02 793.01 113.54 o 8 2 0 204.87 196.14 76.03 o 10 2 0 1467.34 1714.67 127.82 o 12 2 0 159.22 165.79 107.71 o 14 2 0 185.10 247.57 141.06 o 16 2 0 217.51 222.58 164.98 o 18 2 0 6.78 -164.76 195.02 o 1 3 0 3738.76 4115.67 114.06 o 3 3 0 11240.58 10511.45 171.45 o 5 3 0 2840.74 2854.05 144.62 o 7 3 0 10716.31 10574.58 195.40 o 9 3 0 86.46 57.22 96.16 o 11 3 0 1910.88 2096.17 242.00 o 13 3 0 890.53 906.09 144.04 o 15 3 0 44.23 212.64 203.56 o 17 3 0 518.14 170.81 168.80 o 0 4 0 26562.31 26613.49 456.23 o 2 4 0 3266.43 3021.32 133.35 o 4 4 0 576.88 432.79 47.91 o 6 4 0 45356.83 45618.49 516.79 o 8 4 0 29407.61 29532.25 473.26 o 10 4 0 1113.23 1127.83 142.70 o 12 4 0 3806.15 3996.74 237.82 o 14 4 0 4327.71 4414.10 266.04 o 16 4 0 87.90 272.18 224.41 o 18 4 0 158.27 232.18 236.76 o 1 5 0 17989.05 17195.78 287.00 o 3 5 0 2898.43 2751.12 181.72 o 5 5 0 13310.90 13477.70 213.62 o 7 5 0 9236.93 9304.24 269.84 o 9 5 0 1317.08 1427.87 131.47 o 11 5 0 14.28 -2.31 172.17 o 13 5 0 303.55 218.37 143.27 o 15 5 0 69.68 -13.10 133.17 o 17 5 0 29.80 75.99 188.13 o 0 6 0 37974.75 34576.63 711.36 o 2 6 0 214.26 16.81 81.11 o 4 6 0 4192.69 4066.34 177.28 o 6 6 0 16487.38 17242.37 332.50 o 8 6 0 78.41 45.54 73.88 o 10 6 0 279.71 402.42 237.98 o 12 6 0 2352.50 2523.47 184.60 o 14 6 0 2832.27 2699.71 313.35 o 16 6 0 420.18 513.05 169.15 o 1 7 0 19082.02 18853.93 275.34 o 3 7 0 79.69 57.60 76.65 o 5 7 0 2184.97 2260.59 185.09 o 7 7 0 4186.44 3664.95 167.36 o 9 7 0 79.61 120.57 78.51 o 11 7 0 4373.34 4413.80 179.17 o 13 7 0 3558.31 3347.51 338.39 o 15 7 0 229.06 49.08 163.51 o 17 7 0 316.18 488.58 291.29 o 0 8 0 559.42 218.36 125.64 o 2 8 0 6.22 29.45 88.33 o 4 8 0 275.32 155.62 108.50 o 6 8 0 1157.85 1225.80 196.49 o 8 8 0 5546.24 5916.23 272.91 o 10 8 0 86.24 133.58 87.53 o 12 8 0 1350.74 1214.66 126.41 o 14 8 0 2162.35 1788.65 208.24 o 16 8 0 499.87 390.25 264.04 o 1 9 0 927.51 1216.21 139.83 o 3 9 0 0.35 -33.38 65.80 o 5 9 0 35.79 -34.57 113.45 o 7 9 0 250.60 305.15 147.71 o 9 9 0 426.48 514.73 152.65 o 11 9 0 0.82 9.91 157.50 o 13 9 0 406.07 298.40 165.74 o 15 9 0 236.67 441.20 208.62 o 0 10 0 4656.53 3994.31 233.04 o 2 10 0 5017.03 4761.85 212.62 o 4 10 0 5610.66 5733.33 328.39 o 6 10 0 1329.05 1747.07 338.18 o 8 10 0 533.69 763.67 172.91 o 10 10 0 972.22 794.71 244.80 o 12 10 0 75.04 -162.92 166.77 o 14 10 0 82.34 147.96 228.01 o 16 10 0 17.91 120.57 285.32 o 1 11 0 4346.40 4411.15 328.73 o 3 11 0 160.73 208.86 131.19 o 5 11 0 8701.04 8836.94 527.22 o 7 11 0 16206.84 16563.19 486.74 o 9 11 0 0.80 311.49 166.33 o 11 11 0 1566.88 1621.54 215.23 o 13 11 0 1963.18 1877.83 264.92 o 15 11 0 87.22 94.20 196.39 o 0 12 0 4000.44 4102.23 285.19 o 2 12 0 16.83 -1.90 88.64 o 4 12 0 12.99 -10.42 129.11 o 6 12 0 1648.94 1723.01 240.66 o 8 12 0 269.57 361.82 203.06 o 10 12 0 744.93 889.96 218.50 o 12 12 0 316.51 565.90 233.16 o 14 12 0 6.27 -172.09 205.83 o 1 13 0 3488.20 4468.45 295.46 o 3 13 0 353.51 223.46 149.42 o 5 13 0 2249.89 2420.51 232.54 o 7 13 0 1846.58 1573.43 256.35 o 9 13 0 937.38 979.64 216.89 o 11 13 0 134.37 59.24 168.81 o 13 13 0 797.69 686.89 252.07 o 0 14 0 3840.96 3936.80 206.37 o 2 14 0 161.36 195.64 126.94 o 4 14 0 2245.46 2741.92 234.09 o 6 14 0 551.83 576.33 207.41 o 8 14 0 2765.85 3375.98 320.16 o 10 14 0 820.58 626.77 201.69 o 12 14 0 2792.92 3270.32 308.52 o 14 14 0 4.95 -222.38 222.38 o 1 15 0 19285.91 18929.08 315.14 o 3 15 0 72.12 -91.87 91.87 o 5 15 0 1533.14 1601.00 268.02 o 7 15 0 767.11 592.84 188.51 o 9 15 0 228.12 421.68 215.67 o 11 15 0 375.97 495.57 229.46 o 13 15 0 334.14 643.94 255.29 o 0 16 0 1803.22 1820.31 206.40 o 2 16 0 66.29 157.76 111.91 o 4 16 0 378.67 354.40 173.79 o 6 16 0 461.77 625.56 205.35 o 8 16 0 32.64 268.99 208.46 o 10 16 0 301.46 172.00 240.39 o 12 16 0 12.21 129.25 341.75 o 1 17 0 2103.06 2193.65 345.93 o 3 17 0 850.91 392.70 121.57 o 5 17 0 1424.71 1946.96 280.19 o 7 17 0 386.40 438.74 267.16 o 9 17 0 13.75 456.34 290.08 o 11 17 0 187.57 246.41 269.15 o 0 18 0 1439.07 1203.68 203.64 o 2 18 0 706.61 652.91 124.47 o 4 18 0 23.38 201.92 197.95 o 6 18 0 2528.44 2373.51 317.08 o 8 18 0 634.03 487.89 300.42 o 10 18 0 4.06 202.67 407.13 o 1 19 0 24.17 -25.63 130.27 o 3 19 0 56.86 -127.23 160.18 o 5 19 0 7.10 229.16 206.55 o 7 19 0 2.09 347.15 241.57 o 0 20 0 2340.61 2503.48 921.32 o 2 20 0 221.91 89.14 177.62 o 4 20 0 16.93 194.40 274.36 o 6 20 0 49.36 -32.32 258.64 o 1 21 0 613.94 451.15 195.21 o 3 21 0 0.93 146.39 223.86 o -17 1 1 1037.87 863.64 234.47 o -15 1 1 59.98 273.46 205.94 o -13 1 1 559.10 475.12 151.48 o -11 1 1 18.84 136.25 122.98 o -9 1 1 495.22 680.79 157.71 o -7 1 1 9573.17 9206.00 433.87 o -5 1 1 3253.14 3181.48 152.75 o -3 1 1 2260.80 2753.25 201.28 o 3 1 1 21992.49 19446.83 235.05 o 5 1 1 2725.78 3059.27 102.60 o 7 1 1 5252.62 4580.12 169.63 o 9 1 1 709.07 760.21 103.97 o 11 1 1 68.59 132.20 97.74 o 13 1 1 1335.16 1444.58 162.22 o 15 1 1 246.70 390.36 158.64 o 17 1 1 400.45 258.84 165.50 o -18 2 1 864.22 757.81 243.64 o -16 2 1 1212.17 1192.94 211.56 o -14 2 1 1144.36 802.99 180.74 o -12 2 1 4792.78 5315.70 198.87 o -10 2 1 7686.15 8910.01 303.02 o -8 2 1 2349.39 2767.49 224.17 o -6 2 1 13351.61 12970.10 240.79 o -4 2 1 33044.63 31224.45 412.48 o -2 2 1 4587.75 4055.18 219.05 o 2 2 1 46503.61 43070.87 382.61 o 4 2 1 2731.76 2744.69 121.80 o 6 2 1 10366.06 10476.18 176.30 o 8 2 1 20737.08 20654.52 276.44 o 10 2 1 2074.04 2319.77 150.16 o 12 2 1 1300.57 1829.58 142.29 o 14 2 1 4312.61 4547.41 215.68 o 16 2 1 1101.54 1055.05 193.38 o 18 2 1 474.68 394.09 220.19 o -17 3 1 118.36 135.20 193.88 o -15 3 1 10.99 210.11 203.17 o -13 3 1 324.06 137.38 158.03 o -11 3 1 138.65 245.72 113.27 o -9 3 1 1998.51 1938.73 184.06 o -7 3 1 2989.11 3012.77 158.50 o -5 3 1 3529.63 3530.42 166.21 o -3 3 1 88.77 217.53 122.22 o -1 3 1 2880.33 2611.96 103.46 o 1 3 1 117432.75 110507.05 1254.91 o 3 3 1 22343.61 22241.69 294.52 o 5 3 1 1129.37 1086.78 98.29 o 7 3 1 242.01 307.38 83.22 o 9 3 1 917.40 983.46 112.93 o 11 3 1 0.91 -61.69 117.21 o 13 3 1 66.50 -4.52 124.76 o 15 3 1 212.74 362.12 175.99 o 17 3 1 10.57 275.54 179.53 o -18 4 1 171.88 78.25 186.68 o -16 4 1 40.79 161.54 179.09 o -14 4 1 2.01 -34.09 124.81 o -12 4 1 2498.65 2452.87 160.98 o -10 4 1 713.28 658.96 105.47 o -8 4 1 520.56 201.26 82.66 o -6 4 1 2023.26 2024.36 174.08 o -4 4 1 1563.20 1421.97 149.91 o -2 4 1 22.10 -37.78 37.78 o 0 4 1 14962.59 14996.63 253.51 o 2 4 1 379.06 315.53 68.87 o 4 4 1 5185.01 5226.57 129.63 o 6 4 1 8968.66 9257.61 183.81 o 8 4 1 15287.41 14699.82 284.49 o 10 4 1 642.96 484.22 126.50 o 12 4 1 2380.70 2577.34 189.16 o 14 4 1 496.19 469.90 158.03 o 16 4 1 533.75 435.23 215.42 o 18 4 1 112.59 233.91 188.19 o -17 5 1 100.63 224.67 195.71 o -15 5 1 348.83 401.34 208.41 o -13 5 1 1190.60 1109.69 177.84 o -11 5 1 3334.43 3366.64 191.08 o -9 5 1 867.31 619.98 169.58 o -7 5 1 8945.29 8753.72 149.40 o -5 5 1 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371.95 312.17 113.32 o -11 7 1 228.82 229.75 72.25 o -9 7 1 13.11 53.76 106.43 o -7 7 1 334.90 508.68 116.24 o -5 7 1 8368.65 9000.24 443.67 o -3 7 1 0.71 26.81 41.44 o -1 7 1 7561.24 6836.94 128.80 o 1 7 1 24644.13 26708.87 371.74 o 3 7 1 1024.64 1481.81 156.67 o 5 7 1 2649.11 3375.72 182.12 o 7 7 1 1005.33 1092.63 157.68 o 9 7 1 312.35 154.68 134.32 o 11 7 1 265.98 166.85 141.20 o 13 7 1 3887.12 3497.08 379.00 o 15 7 1 4311.19 4229.32 358.30 o 17 7 1 130.17 -8.08 238.23 o -16 8 1 444.73 351.96 217.82 o -14 8 1 420.20 560.29 209.11 o -12 8 1 1180.98 1057.85 114.30 o -10 8 1 1094.03 1247.59 191.62 o -8 8 1 1100.25 1234.94 165.91 o -6 8 1 1320.06 1577.29 177.56 o -4 8 1 313.15 574.39 224.33 o -2 8 1 61.39 49.80 69.20 o 0 8 1 1990.54 2563.63 136.05 o 2 8 1 181.21 230.50 96.96 o 4 8 1 1054.21 1125.81 142.84 o 6 8 1 170.20 230.54 127.64 o 8 8 1 835.50 854.35 155.97 o 10 8 1 1273.29 1230.56 184.68 o 12 8 1 3081.50 2808.79 384.44 o 14 8 1 2400.54 1844.93 358.54 o 16 8 1 1.22 91.02 191.14 o 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10 1 7.75 110.63 191.24 o 16 10 1 118.49 363.03 226.23 o -15 11 1 32.60 -93.74 218.57 o -13 11 1 1.14 57.53 189.23 o -11 11 1 259.59 540.24 261.07 o -9 11 1 1182.63 1106.24 181.59 o -7 11 1 1.25 6.52 145.21 o -5 11 1 349.69 564.60 185.33 o -3 11 1 406.15 442.94 82.63 o -1 11 1 381.15 425.01 117.07 o 1 11 1 144.11 196.80 121.61 o 3 11 1 130.15 125.40 82.53 o 5 11 1 438.49 573.50 180.53 o 7 11 1 2141.79 2204.65 289.37 o 9 11 1 766.59 440.49 321.74 o 11 11 1 32.55 60.08 141.53 o 13 11 1 504.42 688.08 248.95 o 15 11 1 61.23 560.03 231.93 o -14 12 1 304.17 435.96 305.79 o -12 12 1 222.85 -104.13 179.44 o -10 12 1 723.62 709.73 233.69 o -8 12 1 5008.40 5139.55 344.64 o -6 12 1 1861.84 2462.77 416.90 o -4 12 1 6492.53 5146.91 460.39 o -2 12 1 772.64 796.56 120.75 o 0 12 1 22711.35 24020.06 384.23 o 2 12 1 165.46 199.14 108.68 o 4 12 1 1585.22 1281.96 282.30 o 6 12 1 327.47 394.42 222.64 o 8 12 1 4807.50 4754.80 1033.82 o 10 12 1 534.06 503.54 165.83 o 12 12 1 598.10 531.87 240.53 o 14 12 1 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