#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/84/2228430.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2228430_Fobs loop_ _publ_author_name 'Wang, Fu-Ming' _publ_section_title ; Poly[(\m~3~-biphenyl-3,4'-dicarboxylato-\k^4^O^3^:O^3'^:O^4'^,O^4''^)(1H-imidazo[4,5-f][1,10]phenanthroline-\k^2^N^7^,N^8^)manganese(II)] ; _journal_coeditor_code JH2224 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1677 _journal_volume 66 _journal_year 2010 _space_group_IT_number 13 _symmetry_space_group_name_Hall '-P 2yc' _symmetry_space_group_name_H-M 'P 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 94.307 _cell_angle_gamma 90.000 _cell_length_a 8.0634 _cell_length_b 11.7050 _cell_length_c 22.8070 _exptl_crystal_F_000 1052.00 _reflns_d_resolution_high 0.8255 _[local]_cod_data_source_file jh2224Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P-1 in P-1 New: P2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 358.66 _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, -y, -z' 'x, -y, 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 3816.28 3649.95 87.54 o 3 0 0 4457.42 4149.08 103.51 o 4 0 0 2648.00 2750.09 87.26 o 5 0 0 2518.32 2655.17 91.28 o 6 0 0 236.35 239.97 42.55 o 7 0 0 240.78 369.49 98.11 o 8 0 0 275.47 172.00 96.83 o 9 0 0 142.26 119.77 99.38 o 1 1 0 8021.70 7801.27 166.47 o 2 1 0 353.75 345.79 17.80 o 3 1 0 1262.02 1250.97 33.13 o 4 1 0 1772.69 1829.02 46.39 o 5 1 0 1.88 -9.30 12.93 o 6 1 0 319.22 324.85 35.82 o 7 1 0 78.23 58.30 50.97 o 8 1 0 22.88 -13.83 68.80 o 9 1 0 7.08 -9.93 65.31 o 0 2 0 8181.66 8449.67 214.96 o 1 2 0 2.06 11.34 7.13 o 2 2 0 1990.12 2088.80 85.76 o 3 2 0 613.46 643.51 27.54 o 4 2 0 899.65 886.40 30.92 o 5 2 0 229.84 234.34 25.43 o 6 2 0 103.20 103.83 31.97 o 7 2 0 20.25 39.48 49.26 o 8 2 0 115.74 147.67 185.38 o 9 2 0 0.58 -39.88 91.74 o 0 3 0 10147.54 9359.58 333.82 o 1 3 0 93.58 101.50 12.32 o 2 3 0 161.14 214.66 18.24 o 3 3 0 3267.35 3161.27 76.64 o 4 3 0 3769.26 3638.45 112.16 o 5 3 0 32.40 14.42 23.54 o 6 3 0 894.16 847.38 60.74 o 7 3 0 351.97 385.52 60.84 o 8 3 0 30.28 57.88 62.37 o 9 3 0 153.32 203.94 82.40 o 0 4 0 1302.23 1335.26 80.27 o 1 4 0 309.70 351.45 24.46 o 2 4 0 11.12 2.14 9.25 o 3 4 0 1479.07 1531.67 49.84 o 4 4 0 2111.40 2097.07 62.69 o 5 4 0 120.83 119.71 32.31 o 6 4 0 350.66 354.78 58.70 o 7 4 0 208.79 181.87 42.37 o 8 4 0 0.02 91.74 91.74 o 9 4 0 63.88 49.78 66.25 o 0 5 0 3610.74 3434.22 117.26 o 1 5 0 1918.96 1919.01 65.19 o 2 5 0 80.53 89.04 22.25 o 3 5 0 1345.48 1540.38 65.10 o 4 5 0 289.06 280.84 43.07 o 5 5 0 4.65 18.69 29.58 o 6 5 0 133.45 179.89 41.14 o 7 5 0 0.13 31.34 32.23 o 8 5 0 162.00 129.75 51.90 o 9 5 0 0.95 93.30 68.56 o 0 6 0 3105.23 2815.03 142.70 o 1 6 0 89.22 77.29 17.95 o 2 6 0 45.69 17.62 24.15 o 3 6 0 257.63 261.03 28.69 o 4 6 0 69.73 30.07 28.67 o 5 6 0 5.42 19.69 34.97 o 6 6 0 1134.10 1228.12 82.21 o 7 6 0 200.26 176.87 45.34 o 8 6 0 79.94 74.57 41.96 o 0 7 0 3126.61 3298.01 127.69 o 1 7 0 498.97 587.29 51.33 o 2 7 0 671.66 750.12 41.54 o 3 7 0 1044.11 1046.48 84.89 o 4 7 0 9.70 -12.44 28.22 o 5 7 0 1097.66 994.83 74.77 o 6 7 0 71.18 30.14 34.45 o 7 7 0 25.29 37.50 37.26 o 8 7 0 35.57 2.30 42.25 o 0 8 0 99.50 72.94 48.42 o 1 8 0 109.15 140.11 28.87 o 2 8 0 2.40 -5.43 20.60 o 3 8 0 50.95 82.23 38.28 o 4 8 0 712.51 655.80 109.57 o 5 8 0 63.71 25.63 35.94 o 6 8 0 57.72 26.21 37.19 o 7 8 0 1.08 -2.28 37.94 o 8 8 0 0.54 21.82 44.12 o 0 9 0 388.30 368.67 62.43 o 1 9 0 263.11 227.92 51.49 o 2 9 0 1107.65 1226.61 71.91 o 3 9 0 2976.25 2970.75 146.55 o 4 9 0 21.68 15.75 43.32 o 5 9 0 41.91 4.55 39.18 o 6 9 0 483.70 440.41 102.30 o 7 9 0 239.68 206.29 55.76 o 0 10 0 1376.06 1206.17 174.55 o 1 10 0 604.87 694.30 59.58 o 2 10 0 48.06 22.32 29.67 o 3 10 0 470.38 462.68 72.50 o 4 10 0 324.04 301.96 65.47 o 5 10 0 27.24 16.98 40.97 o 6 10 0 79.01 69.07 61.79 o 0 11 0 1264.44 1191.98 97.89 o 1 11 0 37.62 43.09 41.38 o 2 11 0 130.37 38.64 69.44 o 3 11 0 0.44 -5.63 43.13 o 4 11 0 12.19 38.97 44.38 o 5 11 0 13.26 31.73 47.12 o 6 11 0 0.84 20.90 51.26 o 0 12 0 758.87 720.92 84.63 o 1 12 0 239.25 161.04 43.05 o 2 12 0 6.77 -25.00 57.33 o 3 12 0 549.72 540.82 87.04 o 4 12 0 123.13 141.21 60.77 o 5 12 0 56.08 38.84 53.06 o 0 13 0 264.24 236.48 63.49 o 1 13 0 145.46 190.25 64.34 o 2 13 0 9.09 72.97 54.06 o 3 13 0 181.11 205.83 80.27 o 0 14 0 80.85 -47.14 64.98 o 1 14 0 3.89 13.02 48.80 o -9 1 1 188.49 150.22 93.01 o -8 1 1 22.99 -14.03 51.67 o -7 1 1 258.43 298.92 67.50 o -6 1 1 166.29 168.84 30.61 o -5 1 1 1380.28 1473.20 49.71 o -4 1 1 9.61 26.43 11.65 o -3 1 1 3239.46 3271.08 64.92 o -2 1 1 1943.46 1883.53 46.08 o -1 1 1 1396.12 1486.87 34.11 o 1 1 1 1013.29 1067.05 32.65 o 2 1 1 7808.62 7983.96 152.08 o 3 1 1 2317.51 2291.64 50.13 o 4 1 1 1272.78 1301.01 38.06 o 5 1 1 516.84 595.05 34.66 o 6 1 1 525.41 489.86 40.35 o 7 1 1 691.59 889.09 99.09 o 8 1 1 26.93 32.23 66.89 o 9 1 1 47.85 15.54 64.57 o -9 2 1 16.97 1.10 60.41 o -8 2 1 110.26 94.80 63.47 o -7 2 1 171.48 171.89 42.96 o -6 2 1 650.45 664.73 82.20 o -5 2 1 820.57 878.83 50.21 o -4 2 1 2342.25 2433.16 71.61 o -3 2 1 2546.75 2420.69 61.66 o -2 2 1 1953.69 1779.89 46.90 o -1 2 1 607.17 616.22 21.98 o 0 2 1 1278.70 1347.14 35.13 o 1 2 1 9747.18 9497.04 176.80 o 2 2 1 4679.15 4504.35 113.74 o 3 2 1 3815.68 3806.69 73.52 o 4 2 1 2090.87 2088.39 59.00 o 5 2 1 46.58 77.39 34.16 o 6 2 1 967.76 1018.94 62.80 o 7 2 1 242.98 213.52 69.30 o 8 2 1 46.73 49.14 55.04 o 9 2 1 163.83 263.85 84.77 o -9 3 1 42.61 69.05 63.95 o -8 3 1 4.41 110.64 60.77 o -7 3 1 491.75 433.20 83.49 o -6 3 1 158.21 155.41 41.13 o -5 3 1 57.85 24.46 24.26 o -4 3 1 5.39 24.20 12.80 o -3 3 1 44.90 65.65 13.65 o -2 3 1 1517.25 1401.29 43.22 o -1 3 1 212.88 337.80 18.94 o 0 3 1 4924.44 4971.53 99.72 o 1 3 1 4827.84 4598.73 93.60 o 2 3 1 19.57 27.58 9.86 o 3 3 1 3212.16 3306.86 66.82 o 4 3 1 1.52 1.62 13.24 o 5 3 1 45.36 -38.03 30.08 o 6 3 1 18.93 -16.38 26.48 o 7 3 1 19.14 52.40 37.58 o 8 3 1 15.42 98.93 86.64 o 9 3 1 8.30 24.99 66.50 o -9 4 1 5.51 41.17 67.83 o -8 4 1 208.74 93.01 93.01 o -7 4 1 117.88 109.47 46.52 o -6 4 1 614.48 700.85 59.02 o -5 4 1 384.08 449.94 47.28 o -4 4 1 3471.61 3591.72 91.19 o -3 4 1 3471.02 3517.90 87.17 o -2 4 1 13.63 21.67 13.38 o -1 4 1 105.45 131.46 16.02 o 0 4 1 850.94 791.56 32.31 o 1 4 1 313.79 301.84 20.81 o 2 4 1 796.43 802.51 28.71 o 3 4 1 4812.69 4864.46 95.02 o 4 4 1 4234.01 4068.15 97.56 o 5 4 1 220.43 155.36 55.54 o 6 4 1 250.50 310.30 54.79 o 7 4 1 601.68 685.58 62.41 o 8 4 1 2.18 -62.43 73.90 o 9 4 1 157.61 198.65 165.63 o -9 5 1 273.55 315.17 175.19 o -8 5 1 0.59 14.92 45.53 o -7 5 1 114.75 71.51 35.93 o -6 5 1 702.74 742.52 63.89 o -5 5 1 418.43 508.78 52.15 o -4 5 1 1161.35 1060.54 56.46 o -3 5 1 3195.26 3166.70 88.48 o -2 5 1 941.43 884.51 34.45 o -1 5 1 2.40 12.37 13.94 o 0 5 1 2525.48 2339.95 64.07 o 1 5 1 803.07 752.68 34.67 o 2 5 1 7.33 7.97 12.20 o 3 5 1 1010.90 1090.11 37.32 o 4 5 1 1354.85 1453.40 76.47 o 5 5 1 0.35 25.82 26.66 o 6 5 1 482.26 443.00 82.98 o 7 5 1 399.77 436.84 56.22 o 8 5 1 52.21 62.43 90.46 o 9 5 1 37.21 21.66 61.21 o -8 6 1 2.31 20.73 48.57 o -7 6 1 43.62 21.50 39.08 o -6 6 1 196.46 220.17 44.31 o -5 6 1 512.47 396.54 57.29 o -4 6 1 353.10 384.91 48.46 o -3 6 1 132.13 173.52 25.70 o -2 6 1 407.11 403.94 41.93 o -1 6 1 238.01 246.40 41.89 o 0 6 1 52.23 47.43 19.66 o 1 6 1 118.89 134.44 20.40 o 2 6 1 297.93 301.83 27.59 o 3 6 1 39.18 26.13 21.60 o 4 6 1 400.53 464.50 51.66 o 5 6 1 62.30 104.84 35.09 o 6 6 1 175.09 155.04 88.99 o 7 6 1 23.93 -12.83 31.73 o 8 6 1 90.49 30.45 41.04 o -8 7 1 13.62 32.18 40.97 o -7 7 1 0.12 41.87 39.37 o -6 7 1 132.44 160.19 45.48 o -5 7 1 221.32 276.78 48.82 o -4 7 1 257.89 327.81 56.07 o -3 7 1 820.34 840.57 88.81 o -2 7 1 552.65 586.52 37.74 o -1 7 1 215.22 235.12 27.91 o 0 7 1 259.39 254.71 37.12 o 1 7 1 1131.99 1320.51 63.48 o 2 7 1 21.79 33.51 21.42 o 3 7 1 574.49 594.53 44.93 o 4 7 1 250.55 297.02 48.01 o 5 7 1 4.11 -1.31 30.07 o 6 7 1 294.81 336.31 58.27 o 7 7 1 137.28 90.19 63.90 o 8 7 1 8.54 8.41 42.16 o -8 8 1 35.37 60.70 47.64 o -7 8 1 50.20 0.60 37.99 o -6 8 1 330.90 331.88 56.45 o -5 8 1 821.11 958.12 78.27 o -4 8 1 263.14 156.16 46.51 o -3 8 1 315.57 290.19 38.46 o -2 8 1 4392.38 4172.25 126.52 o -1 8 1 215.68 275.14 48.73 o 0 8 1 5927.36 5927.53 141.73 o 1 8 1 165.45 150.34 26.93 o 2 8 1 88.59 137.11 39.17 o 3 8 1 3900.10 3947.48 168.21 o 4 8 1 24.52 26.19 32.52 o 5 8 1 17.02 28.39 35.09 o 6 8 1 182.11 119.25 43.56 o 7 8 1 25.10 25.97 41.93 o 8 8 1 13.47 -11.29 41.05 o -7 9 1 117.51 52.37 44.88 o -6 9 1 89.30 115.03 44.59 o -5 9 1 4.14 -2.94 37.90 o -4 9 1 282.92 416.33 69.35 o -3 9 1 214.93 200.64 56.70 o -2 9 1 232.01 269.31 47.64 o -1 9 1 319.29 435.12 40.40 o 0 9 1 3516.85 3503.90 103.92 o 1 9 1 1252.84 1302.43 64.08 o 2 9 1 203.74 227.36 39.54 o 3 9 1 358.41 379.81 64.70 o 4 9 1 300.55 345.21 64.70 o 5 9 1 78.77 78.69 41.44 o 6 9 1 2.20 -50.08 33.38 o 7 9 1 63.75 125.87 50.00 o -6 10 1 155.19 32.33 48.60 o -5 10 1 106.49 155.99 70.71 o -4 10 1 73.61 0.88 42.23 o -3 10 1 648.03 626.81 82.65 o -2 10 1 3293.14 3430.91 125.04 o -1 10 1 320.37 372.24 42.08 o 0 10 1 172.09 207.50 54.43 o 1 10 1 238.07 252.99 37.10 o 2 10 1 78.30 122.54 48.95 o 3 10 1 473.45 563.63 80.60 o 4 10 1 72.24 6.46 65.62 o 5 10 1 26.66 -20.13 40.02 o 6 10 1 89.44 54.09 54.03 o -6 11 1 96.46 97.77 53.51 o -5 11 1 98.08 40.58 48.55 o -4 11 1 75.28 36.57 46.39 o -3 11 1 835.16 785.23 183.47 o -2 11 1 332.48 481.99 96.83 o -1 11 1 22.89 5.17 26.49 o 0 11 1 1050.96 1135.51 66.67 o 1 11 1 1224.70 1185.89 68.18 o 2 11 1 204.51 183.80 115.94 o 3 11 1 694.78 663.07 91.36 o 4 11 1 631.03 554.08 116.58 o 5 11 1 0.02 38.27 48.42 o 6 11 1 220.26 191.22 66.07 o -5 12 1 28.42 101.62 58.14 o -4 12 1 26.29 -3.09 45.87 o -3 12 1 25.10 123.84 53.70 o -2 12 1 76.73 72.49 49.70 o -1 12 1 15.31 12.61 48.62 o 0 12 1 11.86 14.43 29.12 o 1 12 1 0.11 -26.00 30.11 o 2 12 1 27.23 51.57 48.04 o 3 12 1 21.55 95.19 55.04 o 4 12 1 72.15 69.16 105.11 o 5 12 1 1.15 26.38 54.11 o -3 13 1 51.46 -24.54 48.55 o -2 13 1 45.40 37.15 48.67 o -1 13 1 11.42 5.89 36.59 o 0 13 1 1.07 38.58 34.69 o 1 13 1 76.54 19.38 49.27 o 2 13 1 6.89 -27.09 47.07 o 3 13 1 42.29 42.15 52.34 o -1 14 1 44.63 124.05 62.38 o 0 14 1 511.75 502.22 82.83 o 1 14 1 188.92 180.23 64.30 o -9 0 2 13.15 -54.79 77.72 o -8 0 2 292.00 331.27 110.85 o -7 0 2 392.84 140.15 78.99 o -6 0 2 67.39 88.63 34.90 o -5 0 2 2140.90 2330.49 78.54 o -4 0 2 1020.08 1001.64 89.45 o -3 0 2 10777.12 11127.99 242.77 o -2 0 2 74837.23 72878.48 1447.60 o -1 0 2 8043.45 7199.97 251.00 o 1 0 2 38473.07 39106.12 985.97 o 2 0 2 4403.33 4320.94 101.86 o 3 0 2 2141.82 2217.91 65.55 o 4 0 2 315.58 350.38 56.76 o 5 0 2 1279.90 1383.81 59.26 o 6 0 2 1718.08 1554.41 159.26 o 7 0 2 74.62 126.14 81.54 o 8 0 2 119.45 57.33 75.17 o 9 0 2 6.58 108.30 100.65 o -9 1 2 7.18 -58.48 60.81 o -8 1 2 62.79 107.64 62.38 o -7 1 2 23.67 9.38 31.02 o -6 1 2 63.28 95.01 30.91 o -5 1 2 123.24 113.34 23.93 o -4 1 2 926.99 1014.01 33.53 o -3 1 2 175.90 167.93 15.90 o -2 1 2 1086.22 1130.09 33.42 o -1 1 2 8850.88 8262.37 149.58 o 0 1 2 3732.07 3979.31 87.19 o 1 1 2 1192.51 1286.33 32.71 o 2 1 2 5042.49 5376.72 108.58 o 3 1 2 75.75 65.51 10.75 o 4 1 2 2513.76 2451.28 56.57 o 5 1 2 354.26 327.32 23.24 o 6 1 2 90.44 115.41 28.74 o 7 1 2 4.40 -34.28 49.04 o 8 1 2 200.97 254.98 73.42 o 9 1 2 2.48 17.22 66.89 o -9 2 2 62.98 131.87 83.45 o -8 2 2 37.64 31.02 56.32 o -7 2 2 4.99 16.82 30.35 o -6 2 2 3.41 -12.19 24.85 o -5 2 2 4.44 7.89 17.07 o -4 2 2 3316.98 3589.43 116.49 o -3 2 2 807.68 808.21 33.65 o -2 2 2 2.25 -4.98 9.58 o -1 2 2 6.76 5.00 8.07 o 0 2 2 10.00 -1.61 5.68 o 1 2 2 28012.56 26983.72 476.62 o 2 2 2 9167.92 8960.75 172.91 o 3 2 2 415.18 433.12 31.63 o 4 2 2 1167.06 1249.86 36.39 o 5 2 2 699.62 734.59 49.74 o 6 2 2 52.82 24.87 24.60 o 7 2 2 53.65 -5.04 95.56 o 8 2 2 95.71 101.29 65.77 o 9 2 2 46.14 71.80 66.99 o -9 3 2 74.05 94.98 142.70 o -8 3 2 257.52 437.11 83.26 o -7 3 2 3.04 34.35 28.85 o -6 3 2 850.67 862.82 60.45 o -5 3 2 2450.05 2500.95 74.64 o -4 3 2 378.19 374.34 28.22 o -3 3 2 1463.87 1386.11 57.99 o -2 3 2 95.09 82.79 15.24 o -1 3 2 470.17 502.33 33.01 o 0 3 2 206.19 197.85 18.65 o 1 3 2 8427.31 7957.55 137.08 o 2 3 2 1731.65 1694.91 49.23 o 3 3 2 2485.30 2463.66 65.96 o 4 3 2 5398.93 5237.31 144.76 o 5 3 2 1261.09 1321.14 69.10 o 6 3 2 402.00 411.72 45.96 o 7 3 2 699.32 653.93 115.09 o 8 3 2 193.32 247.08 154.17 o 9 3 2 5.74 11.66 62.61 o -9 4 2 176.54 210.39 84.09 o -8 4 2 40.66 -32.23 43.93 o -7 4 2 183.58 216.92 68.25 o -6 4 2 146.00 176.41 37.93 o -5 4 2 1526.83 1524.63 78.09 o -4 4 2 782.82 902.68 43.17 o -3 4 2 1487.46 1537.98 51.21 o -2 4 2 121.28 106.12 13.43 o -1 4 2 4.64 11.09 10.55 o 0 4 2 140.03 167.61 22.07 o 1 4 2 253.08 258.10 19.95 o 2 4 2 535.54 546.70 41.14 o 3 4 2 0.71 22.13 22.63 o 4 4 2 204.19 203.58 53.39 o 5 4 2 3.75 -0.14 25.38 o 6 4 2 169.94 173.57 38.81 o 7 4 2 80.10 30.37 32.55 o 8 4 2 2.29 22.90 55.36 o 9 4 2 55.56 34.40 68.80 o -9 5 2 53.11 65.18 68.02 o -8 5 2 6.30 -34.40 41.41 o -7 5 2 78.27 104.63 39.82 o -6 5 2 51.54 11.74 31.60 o -5 5 2 30.20 36.96 27.43 o -4 5 2 16.23 18.87 17.12 o -3 5 2 27.97 35.78 13.13 o -2 5 2 425.27 452.43 30.38 o -1 5 2 128.75 123.89 24.55 o 0 5 2 846.25 840.41 36.74 o 1 5 2 46.58 95.96 16.65 o 2 5 2 538.72 637.21 29.45 o 3 5 2 19.09 6.12 22.32 o 4 5 2 10.37 26.24 56.88 o 5 5 2 23.79 6.43 29.66 o 6 5 2 3.88 -12.68 48.64 o 7 5 2 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