#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/39/2013913.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_2013913_Fobs loop_ _publ_author_name 'Ma, Cheng-Bing' 'Chen, Feng' 'Zhang, Chun-Xia' 'Hu, Ming-Qiang' 'Chen, Chang-Neng' 'Liu, Qiu-Tian' _publ_section_title ; Poly[[[aquamanganese(II)]-\m~2~-4,4'-bipyridine-\m~3~-succinato] 4,4'-bipyridine hemisolvate] ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m285 _journal_page_last m287 _journal_volume 60 _journal_year 2004 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 99.713 _cell_angle_gamma 90.000 _cell_length_a 11.7070 _cell_length_b 17.8824 _cell_length_c 8.8647 _exptl_crystal_F_000 872.00 _reflns_d_resolution_high 0.8393 _[local]_cod_data_source_file av1183Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' M in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 253.30 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 4839.98 3051.71 78.00 o 2 0 0 11804.80 11942.48 302.30 o 3 0 0 22036.24 22247.80 561.60 o 4 0 0 47266.29 44460.60 1118.99 o 5 0 0 34683.68 35275.54 890.89 o 7 0 0 233.09 200.69 16.86 o 8 0 0 6080.36 6135.04 168.23 o 9 0 0 639.77 618.10 30.78 o 10 0 0 1029.13 975.21 43.43 o 11 0 0 528.75 478.96 34.99 o 12 0 0 111.04 123.11 24.88 o 13 0 0 223.59 342.36 37.95 o 1 1 0 5982.97 6087.42 100.18 o 2 1 0 8789.54 9024.97 131.92 o 3 1 0 17106.96 16512.42 240.75 o 4 1 0 955.24 1030.41 23.25 o 5 1 0 5895.14 6034.08 125.22 o 6 1 0 1605.09 1452.65 33.08 o 7 1 0 2288.91 2470.53 53.07 o 8 1 0 709.79 676.22 21.90 o 9 1 0 52.74 53.21 25.72 o 10 1 0 530.02 485.49 46.17 o 11 1 0 1847.97 1747.06 46.64 o 12 1 0 143.57 186.49 20.71 o 13 1 0 1.39 12.85 17.42 o 0 2 0 5358.67 4412.71 111.73 o 1 2 0 2273.87 2186.80 32.99 o 2 2 0 1291.15 1291.21 31.66 o 3 2 0 14.55 12.63 5.96 o 4 2 0 359.83 326.80 8.22 o 5 2 0 5614.60 5927.53 129.65 o 6 2 0 0.22 3.20 6.32 o 7 2 0 50.52 46.00 15.81 o 8 2 0 114.02 127.58 12.43 o 9 2 0 844.40 819.89 56.08 o 10 2 0 12.52 -8.64 26.14 o 11 2 0 127.39 84.63 18.76 o 12 2 0 71.82 93.36 17.58 o 13 2 0 5.99 0.42 26.14 o 1 3 0 11.71 9.47 1.84 o 2 3 0 19.49 37.01 5.24 o 3 3 0 280.66 283.85 11.11 o 4 3 0 281.07 270.39 7.59 o 5 3 0 70.70 87.49 7.50 o 6 3 0 76.92 68.51 5.68 o 7 3 0 158.87 160.91 11.24 o 8 3 0 1157.45 1127.51 48.49 o 9 3 0 2.93 52.69 41.32 o 10 3 0 1.55 22.51 35.21 o 11 3 0 70.91 64.52 27.62 o 12 3 0 0.64 -18.97 18.97 o 13 3 0 12.61 -18.55 18.55 o 0 4 0 9019.92 12096.79 306.94 o 1 4 0 0.77 4.71 2.42 o 2 4 0 659.94 688.31 26.35 o 3 4 0 20.67 15.95 4.56 o 4 4 0 103.35 87.93 5.18 o 5 4 0 170.81 148.24 6.71 o 6 4 0 248.05 257.93 10.81 o 7 4 0 20.63 25.23 5.98 o 8 4 0 2.54 -7.59 7.59 o 9 4 0 44.08 55.80 12.86 o 10 4 0 16.97 24.34 13.54 o 11 4 0 142.86 88.12 23.19 o 12 4 0 4.33 5.06 23.61 o 13 4 0 8.51 32.04 24.45 o 1 5 0 2762.18 2553.77 70.20 o 2 5 0 2550.90 2385.43 45.68 o 3 5 0 710.60 708.45 16.50 o 4 5 0 0.15 1.40 3.85 o 5 5 0 2769.87 2835.62 46.10 o 6 5 0 759.43 663.37 15.55 o 7 5 0 912.67 950.35 59.62 o 8 5 0 179.81 163.38 14.76 o 9 5 0 22.30 15.06 10.12 o 10 5 0 161.86 134.92 26.14 o 11 5 0 333.87 377.77 34.57 o 12 5 0 32.48 49.75 28.25 o 13 5 0 0.12 -20.66 20.66 o 0 6 0 19974.16 19059.90 481.07 o 1 6 0 5819.64 5587.64 191.63 o 2 6 0 124.62 147.58 6.71 o 3 6 0 5509.66 5686.77 86.44 o 4 6 0 8018.51 8441.65 126.72 o 5 6 0 7861.87 7981.59 120.96 o 6 6 0 158.86 140.93 8.27 o 7 6 0 881.15 879.64 65.36 o 8 6 0 762.96 803.84 28.67 o 9 6 0 2396.00 2394.40 83.06 o 10 6 0 385.14 364.28 32.46 o 11 6 0 56.55 77.16 25.30 o 12 6 0 231.01 140.82 28.67 o 13 6 0 110.09 95.29 29.51 o 1 7 0 7944.82 7972.14 216.29 o 2 7 0 15605.80 15419.69 277.07 o 3 7 0 3105.64 2872.02 45.98 o 4 7 0 910.74 1012.98 44.98 o 5 7 0 2345.55 2443.28 62.30 o 6 7 0 5081.38 5359.44 84.27 o 7 7 0 3891.27 4170.78 67.51 o 8 7 0 621.29 619.36 36.26 o 9 7 0 353.28 291.76 28.67 o 10 7 0 900.71 840.72 45.11 o 11 7 0 953.27 1072.19 59.03 o 12 7 0 163.68 157.27 32.89 o 0 8 0 5076.45 5138.32 134.50 o 1 8 0 3006.80 3061.15 58.70 o 2 8 0 693.73 733.06 18.12 o 3 8 0 614.34 668.23 17.01 o 4 8 0 4124.23 4220.39 66.68 o 5 8 0 2566.83 2644.21 44.39 o 6 8 0 1766.73 1860.16 45.01 o 7 8 0 0.53 -20.03 20.03 o 8 8 0 111.19 68.72 21.50 o 9 8 0 957.80 947.81 48.49 o 10 8 0 243.38 241.17 32.04 o 11 8 0 42.90 -15.60 15.60 o 12 8 0 68.35 64.93 31.62 o 1 9 0 206.91 205.47 9.30 o 2 9 0 331.38 321.25 11.43 o 3 9 0 594.55 528.73 32.68 o 4 9 0 402.08 375.95 14.48 o 5 9 0 113.69 83.85 13.49 o 6 9 0 177.83 192.10 33.10 o 7 9 0 180.72 185.90 15.06 o 8 9 0 406.29 437.64 34.57 o 9 9 0 56.35 32.46 21.50 o 10 9 0 123.93 52.70 23.19 o 11 9 0 131.08 107.51 32.89 o 12 9 0 7.80 40.05 30.78 o 0 10 0 175.35 157.27 12.23 o 1 10 0 42.84 47.17 7.80 o 2 10 0 90.74 88.78 14.12 o 3 10 0 0.38 16.67 10.96 o 4 10 0 132.94 128.68 31.62 o 5 10 0 65.04 86.97 14.97 o 6 10 0 2.90 0.27 26.14 o 7 10 0 148.85 109.13 62.40 o 8 10 0 1.37 21.92 22.77 o 9 10 0 26.00 -13.91 18.55 o 10 10 0 55.60 88.12 29.09 o 11 10 0 34.16 2.95 26.98 o 12 10 0 1.74 4.22 29.51 o 1 11 0 926.13 877.84 17.78 o 2 11 0 1750.42 1819.44 38.90 o 3 11 0 1.83 -4.42 4.42 o 4 11 0 84.19 88.34 21.29 o 5 11 0 690.63 703.82 51.44 o 6 11 0 963.66 980.44 31.10 o 7 11 0 544.38 541.93 23.49 o 8 11 0 158.93 195.63 29.09 o 9 11 0 256.42 279.11 35.84 o 10 11 0 514.74 559.07 45.96 o 11 11 0 169.40 100.77 31.20 o 0 12 0 2299.08 2009.46 59.45 o 1 12 0 2523.23 2254.64 125.22 o 2 12 0 64.67 73.43 8.63 o 3 12 0 35.34 56.13 11.43 o 4 12 0 1607.58 1686.04 42.74 o 5 12 0 1372.95 1382.12 38.07 o 6 12 0 116.97 95.24 37.31 o 7 12 0 133.27 92.20 16.51 o 8 12 0 220.23 182.56 29.09 o 9 12 0 710.15 713.81 50.59 o 10 12 0 79.11 32.89 29.94 o 11 12 0 30.79 34.57 27.41 o 1 13 0 307.61 325.94 23.61 o 2 13 0 1564.60 1502.67 51.86 o 3 13 0 3.51 7.12 10.21 o 4 13 0 82.27 80.92 16.23 o 5 13 0 169.43 173.38 38.58 o 6 13 0 702.86 771.08 29.21 o 7 13 0 407.36 441.92 24.61 o 8 13 0 11.05 67.88 29.51 o 9 13 0 193.03 211.65 38.37 o 10 13 0 461.85 556.54 52.28 o 1 14 0 6.23 -5.06 14.76 o 2 14 0 48.55 38.79 16.86 o 3 14 0 43.01 70.84 13.63 o 4 14 0 117.32 97.89 15.85 o 5 14 0 542.35 442.22 24.06 o 6 14 0 105.39 66.66 25.72 o 7 14 0 14.31 3.69 53.34 o 8 14 0 1.59 -8.43 21.50 o 9 14 0 663.89 705.38 52.28 o 10 14 0 146.10 121.43 37.95 o 2 15 0 152.90 133.23 22.77 o 3 15 0 70.65 77.15 16.09 o 4 15 0 106.95 95.03 15.18 o 5 15 0 18.46 7.18 12.95 o 6 15 0 164.34 131.04 19.97 o 7 15 0 257.80 256.85 24.72 o 8 15 0 8.76 -6.32 22.35 o 9 15 0 31.88 63.24 33.73 o 2 16 0 15.35 17.71 14.34 o 3 16 0 4.25 15.95 21.08 o 4 16 0 2.55 -9.32 9.32 o 5 16 0 2.24 15.45 21.92 o 6 16 0 6.63 -1.46 15.30 o 7 16 0 1.00 16.93 33.52 o 8 16 0 5.07 -3.37 25.72 o 9 16 0 55.33 27.83 29.51 o 2 17 0 577.28 382.83 27.83 o 4 17 0 22.21 5.79 26.77 o 5 17 0 116.15 126.96 35.21 o 6 17 0 256.46 271.90 24.55 o 7 17 0 241.79 219.19 26.77 o 8 17 0 67.80 63.67 29.94 o 1 18 0 347.92 227.68 24.03 o 2 18 0 45.74 44.69 25.30 o 4 18 0 831.37 853.79 45.96 o 5 18 0 624.63 640.45 42.16 o 6 18 0 27.38 50.13 57.76 o 7 18 0 336.36 334.29 29.70 o 1 19 0 3.56 13.49 13.91 o 2 19 0 116.73 93.18 28.25 o 3 19 0 58.89 51.44 20.66 o 4 19 0 5.43 -16.86 16.86 o 5 19 0 180.76 94.87 30.36 o 6 19 0 208.46 103.30 31.20 o 0 20 0 357.54 245.38 24.03 o 1 20 0 2.73 4.69 13.91 o 2 20 0 6.11 24.28 20.66 o 3 20 0 0.46 14.34 20.66 o 4 20 0 7.90 115.52 26.56 o 1 21 0 10.04 16.56 17.08 o 2 21 0 1.40 28.01 11.44 o -13 1 1 25.71 -20.87 20.87 o -12 1 1 33.18 62.32 35.21 o -11 1 1 748.69 737.06 52.70 o -10 1 1 816.92 830.25 28.62 o -9 1 1 248.87 283.05 25.09 o -8 1 1 8.57 19.97 21.71 o -7 1 1 2401.38 2414.69 51.87 o -6 1 1 4051.91 3917.31 77.05 o -5 1 1 8509.07 9008.62 166.18 o -4 1 1 122.38 99.89 5.48 o -3 1 1 7176.32 7646.14 112.94 o -2 1 1 8500.50 9038.54 132.61 o -1 1 1 476.62 547.20 13.83 o 0 1 1 1757.54 1582.43 37.88 o 1 1 1 3731.15 3760.26 68.57 o 2 1 1 92.48 107.57 4.74 o 3 1 1 234.40 212.04 8.03 o 4 1 1 6.87 5.88 4.74 o 5 1 1 1454.84 1599.03 35.25 o 6 1 1 83.98 79.14 12.65 o 7 1 1 222.65 244.90 15.18 o 8 1 1 40.56 65.90 10.88 o 9 1 1 15.10 12.78 9.48 o 10 1 1 5.81 9.45 32.46 o 11 1 1 679.64 648.08 30.99 o 12 1 1 37.74 35.75 20.24 o 13 1 1 2.54 -17.29 17.29 o -13 2 1 162.28 217.98 22.49 o -12 2 1 741.44 811.63 49.33 o -11 2 1 914.35 909.80 34.99 o -10 2 1 51.17 57.48 14.12 o -9 2 1 1636.41 1720.01 42.74 o -8 2 1 5562.24 5626.33 110.01 o -7 2 1 3342.95 3593.77 72.72 o -6 2 1 1247.93 1279.78 55.32 o -5 2 1 7896.83 8371.95 107.43 o -4 2 1 6965.23 6569.37 98.14 o -3 2 1 6442.79 6687.18 99.40 o -2 2 1 6797.19 6738.03 99.44 o -1 2 1 930.39 972.09 15.98 o 0 2 1 14740.63 14463.86 210.46 o 1 2 1 1493.89 1516.19 30.70 o 2 2 1 2090.41 2027.62 60.73 o 3 2 1 347.93 350.49 13.54 o 4 2 1 134.18 101.40 7.80 o 5 2 1 2699.30 2720.19 54.80 o 6 2 1 15.67 -0.74 6.54 o 7 2 1 179.59 192.33 12.90 o 8 2 1 317.26 337.64 34.15 o 9 2 1 1514.06 1602.89 41.13 o 10 2 1 133.89 158.08 15.79 o 11 2 1 3.79 -0.19 17.08 o 12 2 1 238.45 218.40 31.20 o 13 2 1 107.24 129.02 31.62 o -13 3 1 58.18 88.12 31.20 o -12 3 1 9.49 10.69 14.38 o -11 3 1 2002.84 1970.65 57.97 o -10 3 1 509.42 604.73 73.36 o -9 3 1 1777.95 1742.31 42.48 o -8 3 1 10.67 2.28 10.75 o -7 3 1 182.84 179.44 12.35 o -6 3 1 994.75 918.83 20.90 o -5 3 1 9847.17 9959.16 127.86 o -4 3 1 1744.50 1849.29 44.63 o -3 3 1 36.37 64.43 6.68 o -2 3 1 1654.27 1886.25 29.93 o -1 3 1 1060.86 1119.98 37.33 o 0 3 1 2623.75 2773.61 42.11 o 1 3 1 7755.55 7999.26 145.04 o 2 3 1 606.21 556.90 10.53 o 3 3 1 537.19 587.19 13.68 o 4 3 1 620.67 574.01 14.45 o 5 3 1 110.83 122.06 9.12 o 6 3 1 90.90 72.26 8.97 o 7 3 1 225.30 237.37 17.71 o 8 3 1 47.61 37.75 10.72 o 9 3 1 2.67 -11.38 19.18 o 10 3 1 440.16 503.80 39.00 o 11 3 1 504.77 501.31 37.52 o 12 3 1 89.48 85.17 26.98 o 13 3 1 17.34 -22.77 22.77 o -13 4 1 103.66 172.87 35.42 o -12 4 1 269.30 285.44 34.15 o -11 4 1 1250.94 1212.79 37.21 o -10 4 1 56.86 46.62 13.78 o -9 4 1 109.94 117.83 14.76 o -8 4 1 1536.43 1536.34 38.33 o -7 4 1 858.42 863.43 28.73 o -6 4 1 16.06 20.01 4.18 o -5 4 1 1112.80 1139.37 21.49 o -4 4 1 6022.25 5643.11 105.38 o -3 4 1 894.67 858.58 15.88 o -2 4 1 1044.21 1111.67 19.22 o -1 4 1 1532.05 1559.31 25.21 o 0 4 1 46019.11 43855.07 635.65 o 1 4 1 1175.73 1227.98 26.24 o 2 4 1 796.29 842.39 21.06 o 3 4 1 1574.22 1615.78 37.10 o 4 4 1 679.26 627.02 17.31 o 5 4 1 1000.96 915.26 18.56 o 6 4 1 71.63 98.61 12.86 o 7 4 1 1.05 -7.09 7.09 o 8 4 1 259.12 214.58 14.27 o 9 4 1 44.32 49.17 15.60 o 10 4 1 35.67 91.91 25.30 o 11 4 1 38.18 -17.29 17.29 o 12 4 1 99.13 87.28 31.20 o 13 4 1 16.99 -19.82 19.82 o -13 5 1 51.14 61.98 31.20 o -12 5 1 25.18 -2.11 23.19 o -11 5 1 563.58 604.43 88.12 o -10 5 1 1316.44 1368.41 38.84 o -9 5 1 609.11 605.87 30.36 o -8 5 1 326.73 304.36 25.72 o -7 5 1 774.21 832.50 35.48 o -6 5 1 776.61 726.01 16.32 o -5 5 1 4378.58 4361.82 84.17 o -4 5 1 78.68 67.96 6.78 o -3 5 1 11.42 16.46 4.75 o -2 5 1 2387.05 2420.91 38.52 o -1 5 1 24.77 36.03 3.99 o 0 5 1 12407.69 12826.16 210.77 o 1 5 1 4093.46 4039.04 61.38 o 2 5 1 6.53 12.54 9.91 o 3 5 1 322.98 305.40 20.61 o 4 5 1 85.29 111.80 6.23 o 5 5 1 209.37 250.84 15.39 o 6 5 1 439.64 405.23 16.65 o 7 5 1 1.74 16.01 15.39 o 8 5 1 207.28 231.35 15.83 o 10 5 1 531.00 490.35 38.37 o 11 5 1 274.72 253.82 29.94 o 12 5 1 1.86 20.24 25.72 o 13 5 1 13.17 29.09 32.89 o -13 6 1 21.21 49.33 27.83 o -12 6 1 28.28 -20.24 21.08 o -11 6 1 11.37 -0.84 18.97 o -10 6 1 8.61 17.52 14.97 o -9 6 1 127.62 133.21 14.35 o -8 6 1 3.07 21.06 23.82 o -7 6 1 31.54 28.83 7.22 o -6 6 1 144.65 149.73 15.79 o -5 6 1 2.09 8.62 6.24 o -4 6 1 10.87 29.51 6.07 o -3 6 1 1020.79 1025.30 23.53 o -2 6 1 102.62 118.55 6.58 o -1 6 1 100.79 84.89 4.92 o 0 6 1 484.80 479.82 10.68 o 1 6 1 238.56 227.79 6.31 o 2 6 1 13.63 16.89 5.51 o 3 6 1 1244.83 1375.39 23.51 o 4 6 1 284.20 315.36 11.56 o 5 6 1 734.93 779.48 31.20 o 6 6 1 427.50 397.08 15.58 o 7 6 1 61.40 56.40 17.47 o 8 6 1 560.09 599.55 36.26 o 9 6 1 8.50 34.15 21.92 o 10 6 1 226.62 223.04 30.36 o 11 6 1 134.86 106.25 31.20 o 12 6 1 11.60 -19.39 19.39 o -13 7 1 55.97 70.83 32.46 o -12 7 1 2.07 30.78 27.41 o -11 7 1 141.41 164.43 32.04 o -10 7 1 686.04 693.57 42.58 o -9 7 1 648.63 696.52 33.31 o -8 7 1 46.12 51.66 10.33 o -7 7 1 641.35 648.32 19.53 o -6 7 1 1248.78 1261.38 25.14 o -5 7 1 897.17 933.17 24.40 o -4 7 1 476.32 496.70 15.40 o -3 7 1 3302.54 3302.17 64.05 o -2 7 1 3222.14 3223.00 65.14 o -1 7 1 377.28 350.29 18.27 o 0 7 1 8204.90 8648.75 128.96 o 1 7 1 3286.58 3406.39 68.85 o 2 7 1 1274.42 1300.87 30.11 o 3 7 1 15.23 28.54 7.19 o 4 7 1 775.81 820.92 25.50 o 5 7 1 888.90 895.85 65.14 o 6 7 1 236.81 255.04 12.16 o 7 7 1 182.55 192.33 32.04 o 9 7 1 45.45 0.42 19.82 o 10 7 1 14.52 58.61 22.77 o 11 7 1 286.40 325.49 36.68 o 12 7 1 59.13 51.44 29.09 o -12 8 1 503.82 489.93 43.43 o -11 8 1 415.04 379.46 41.32 o -10 8 1 6.98 53.55 25.72 o -9 8 1 903.76 999.25 50.59 o -8 8 1 113.62 57.34 17.29 o -7 8 1 1090.85 1200.16 69.99 o -6 8 1 0.91 -13.83 13.83 o -5 8 1 2864.09 2997.80 61.31 o -4 8 1 5789.51 5791.55 109.54 o -3 8 1 309.48 260.45 11.00 o -2 8 1 21.85 22.02 12.02 o -1 8 1 3313.72 3344.29 64.23 o 0 8 1 11859.66 13135.30 194.54 o 1 8 1 3661.17 3686.42 57.79 o 2 8 1 1944.08 2040.37 33.67 o 3 8 1 796.33 827.22 33.31 o 4 8 1 2534.13 2365.01 43.12 o 5 8 1 2996.32 3077.85 90.23 o 6 8 1 1223.14 1282.79 79.05 o 7 8 1 50.03 44.53 18.55 o 8 8 1 63.23 63.67 21.50 o 9 8 1 907.10 934.74 51.02 o 10 8 1 584.15 644.66 43.85 o 11 8 1 58.50 30.36 26.56 o 12 8 1 80.25 88.96 30.78 o -12 9 1 9.73 -28.67 28.67 o -11 9 1 366.85 414.88 41.32 o 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