#------------------------------------------------------------------------------ #$Date: 2013-02-22 12:27:16 +0200 (Fri, 22 Feb 2013) $ #$Revision: 74188 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/86/2018664.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_2018664_Fobs loop_ _publ_author_name 'Wang, Jun' 'Gao, Junlin' 'Zhao, Wenhua' _publ_section_title ; \m-4,4'-Bipyridine-\k^2^N:N'-bis[tetraaqua(4,4'-bipyridine-\kN)dimanganese(II)] bis(4-aminobenzoate) bis(perchlorate)--4,4'-bipyridine--water (1/2/4): a supramolecular system constructed by \p--\p and hydrogen-bond interactions ; _journal_coeditor_code SK3444 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m255 _journal_page_last m258 _journal_volume 68 _journal_year 2012 _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 120.322 _cell_angle_gamma 90.000 _cell_length_a 19.4565 _cell_length_b 7.0010 _cell_length_c 31.1252 _exptl_crystal_F_000 1640.00 _reflns_d_resolution_high 0.8334 _[local]_cod_data_source_file sk3444Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' S in P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 487.85 _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 1131.77 409.17 25.69 o 2 0 0 950.77 902.80 37.14 o 3 0 0 563.05 554.34 35.40 o 4 0 0 23909.33 24078.26 473.12 o 5 0 0 9125.26 8911.18 201.46 o 6 0 0 3180.46 3217.07 145.46 o 7 0 0 9611.53 9197.93 166.94 o 8 0 0 5486.94 5595.74 129.71 o 9 0 0 0.37 35.09 30.48 o 10 0 0 840.79 907.15 51.78 o 11 0 0 1664.17 1580.82 62.40 o 12 0 0 278.19 211.28 35.35 o 13 0 0 64.07 87.11 48.68 o 14 0 0 756.10 809.23 54.26 o 15 0 0 542.78 631.96 79.00 o 16 0 0 2453.34 2242.33 132.09 o 17 0 0 77.34 66.54 67.74 o 18 0 0 595.55 697.02 96.65 o 19 0 0 80.07 86.64 59.59 o 20 0 0 56.45 -6.51 57.26 o 1 1 0 1947.08 1963.59 38.01 o 2 1 0 949.40 1097.01 28.73 o 3 1 0 904.58 887.72 27.61 o 4 1 0 9194.28 9334.84 124.15 o 5 1 0 1825.80 2053.51 41.55 o 6 1 0 3826.06 3695.16 58.74 o 7 1 0 1411.74 1540.64 37.48 o 8 1 0 50.35 69.54 21.79 o 9 1 0 444.24 578.79 28.36 o 10 1 0 712.05 772.33 30.34 o 11 1 0 781.27 978.73 39.46 o 12 1 0 637.44 669.97 44.14 o 13 1 0 445.82 448.65 38.83 o 14 1 0 60.77 92.44 28.25 o 15 1 0 405.08 389.97 38.15 o 16 1 0 2.47 -21.66 27.91 o 17 1 0 235.98 244.67 47.84 o 18 1 0 15.55 82.02 40.75 o 19 1 0 3.46 -38.43 45.68 o 20 1 0 40.06 -57.53 44.82 o 0 2 0 2165.58 2190.74 57.66 o 1 2 0 78086.19 74425.91 959.88 o 2 2 0 844.59 875.77 23.62 o 3 2 0 2.90 1.74 9.42 o 4 2 0 2314.83 2135.20 41.93 o 5 2 0 340.94 375.84 20.28 o 6 2 0 2429.01 2473.78 47.66 o 7 2 0 2375.97 2497.46 60.88 o 8 2 0 779.60 834.79 32.60 o 9 2 0 308.99 387.51 27.87 o 10 2 0 112.62 90.68 22.89 o 11 2 0 25.61 6.12 22.61 o 12 2 0 203.16 156.23 29.19 o 13 2 0 142.31 116.89 38.06 o 14 2 0 121.00 107.16 31.02 o 15 2 0 85.28 106.74 29.82 o 16 2 0 12.84 27.17 31.05 o 17 2 0 3.37 -36.58 28.15 o 18 2 0 5.41 -53.92 35.95 o 19 2 0 3.50 -48.37 38.70 o 1 3 0 16368.81 15699.50 212.01 o 2 3 0 5196.58 4934.53 70.74 o 3 3 0 6.01 8.17 11.51 o 4 3 0 8278.97 8115.97 112.39 o 5 3 0 241.68 247.22 19.23 o 6 3 0 4923.84 4711.29 71.55 o 7 3 0 2919.63 3109.41 60.71 o 8 3 0 336.51 311.41 25.85 o 9 3 0 2479.80 2323.58 56.17 o 10 3 0 1415.36 1490.78 52.86 o 11 3 0 1100.41 1130.37 49.89 o 12 3 0 58.92 54.26 30.06 o 13 3 0 114.68 180.29 37.46 o 14 3 0 360.48 383.93 46.44 o 15 3 0 1175.56 1184.65 65.54 o 16 3 0 6.57 17.12 30.08 o 17 3 0 451.06 469.89 50.42 o 18 3 0 135.52 207.77 46.08 o 0 4 0 4.32 -13.71 21.83 o 1 4 0 349.78 355.60 25.64 o 2 4 0 4414.32 4168.46 64.85 o 3 4 0 59.31 25.26 15.32 o 4 4 0 746.17 863.52 34.34 o 5 4 0 1954.22 1933.04 49.89 o 6 4 0 22.09 2.60 15.84 o 7 4 0 1171.62 1185.88 52.00 o 8 4 0 537.03 547.57 31.44 o 9 4 0 715.18 728.88 39.35 o 10 4 0 387.01 440.55 37.68 o 11 4 0 337.21 319.50 38.53 o 12 4 0 3.00 -24.38 25.89 o 13 4 0 37.66 25.25 28.84 o 14 4 0 69.41 91.17 35.65 o 15 4 0 78.89 67.70 31.77 o 16 4 0 83.57 82.88 35.22 o 17 4 0 100.80 113.07 43.43 o 1 5 0 0.40 -17.33 15.84 o 2 5 0 1.65 -8.26 13.83 o 3 5 0 285.16 259.71 28.74 o 4 5 0 27.01 39.87 19.04 o 5 5 0 112.98 162.52 27.41 o 6 5 0 200.19 135.24 27.75 o 7 5 0 55.36 29.18 23.26 o 8 5 0 18.40 19.24 20.74 o 9 5 0 10.56 29.66 24.28 o 10 5 0 33.53 -2.16 30.15 o 11 5 0 0.77 12.91 29.82 o 12 5 0 12.76 -34.02 27.54 o 13 5 0 12.21 0.67 29.45 o 14 5 0 36.30 12.40 28.63 o 15 5 0 52.43 85.13 37.84 o 16 5 0 27.48 -18.42 45.00 o 0 6 0 527.18 713.80 87.97 o 1 6 0 239.84 266.78 29.10 o 2 6 0 703.30 606.49 43.15 o 3 6 0 217.17 220.20 30.11 o 4 6 0 12.70 0.22 21.70 o 5 6 0 232.14 189.73 36.54 o 6 6 0 119.01 137.91 27.93 o 7 6 0 229.46 246.02 33.85 o 8 6 0 375.35 403.95 40.40 o 9 6 0 119.06 118.40 37.57 o 10 6 0 64.18 104.28 31.27 o 11 6 0 40.30 87.64 29.85 o 12 6 0 86.21 83.60 31.05 o 13 6 0 8.33 12.33 26.04 o 14 6 0 41.63 68.16 34.97 o 1 7 0 0.30 -35.73 23.82 o 2 7 0 48.51 23.10 34.72 o 3 7 0 18.16 36.72 26.01 o 4 7 0 25.40 51.38 27.03 o 5 7 0 5.11 7.04 23.62 o 6 7 0 143.25 146.35 38.82 o 7 7 0 35.66 12.47 26.83 o 8 7 0 4.65 20.63 27.11 o 9 7 0 44.25 26.24 27.64 o 10 7 0 18.02 3.23 31.06 o 11 7 0 67.07 25.94 32.21 o 0 8 0 5.44 32.80 35.93 o 1 8 0 9.58 27.88 26.11 o 2 8 0 1.29 6.14 29.20 o 3 8 0 1.16 -12.71 28.51 o 4 8 0 7.84 -11.16 29.66 o 5 8 0 0.43 53.95 46.19 o 6 8 0 3.19 39.63 39.96 o -20 1 1 7.28 -30.14 46.72 o -19 1 1 48.26 33.44 40.89 o -18 1 1 384.44 476.06 55.82 o -17 1 1 9.04 -42.43 28.29 o -16 1 1 386.87 423.51 46.27 o -15 1 1 703.53 667.08 45.12 o -14 1 1 21.63 58.58 41.24 o -13 1 1 1209.62 1306.69 52.34 o -12 1 1 16.69 5.52 23.82 o -11 1 1 495.19 533.04 30.35 o -10 1 1 367.28 368.49 24.25 o -9 1 1 1440.21 1312.47 41.49 o -8 1 1 3859.52 3661.97 62.99 o -7 1 1 1245.63 1358.08 56.83 o -6 1 1 3770.48 3998.05 65.19 o -5 1 1 516.90 520.75 22.17 o -4 1 1 45.69 50.87 13.22 o -3 1 1 111.59 129.11 14.10 o -2 1 1 22104.08 22426.17 371.70 o -1 1 1 654.59 538.76 15.94 o 0 1 1 6803.03 5731.04 112.39 o 1 1 1 1766.77 1707.99 39.04 o 2 1 1 267.95 265.79 17.34 o 3 1 1 17680.86 17022.65 208.42 o 4 1 1 3734.39 3732.38 61.26 o 5 1 1 4385.83 4485.62 65.24 o 6 1 1 977.46 1118.28 32.24 o 7 1 1 4500.95 4665.50 76.69 o 8 1 1 1228.72 1228.72 39.58 o 9 1 1 31.18 40.93 16.75 o 10 1 1 857.32 814.93 35.19 o 11 1 1 614.81 685.31 41.32 o 12 1 1 170.51 138.83 26.81 o 13 1 1 355.13 409.14 35.65 o 14 1 1 405.24 414.06 37.70 o 15 1 1 624.32 614.57 49.15 o 16 1 1 231.51 253.15 35.73 o 17 1 1 29.82 41.32 31.82 o 18 1 1 81.31 94.10 50.81 o 19 1 1 44.75 -27.07 42.82 o -19 2 1 542.22 490.89 55.78 o -18 2 1 0.88 39.15 35.28 o -17 2 1 1271.84 1188.72 65.70 o -16 2 1 6.10 22.50 29.91 o -15 2 1 18.99 64.41 31.38 o -14 2 1 11.05 -30.61 35.16 o -13 2 1 470.84 485.13 41.50 o -12 2 1 869.53 921.18 48.33 o -11 2 1 75.60 37.17 26.99 o -10 2 1 60.69 45.55 18.79 o -9 2 1 807.52 739.40 32.86 o -8 2 1 4200.28 4122.79 69.73 o -7 2 1 65.26 16.72 14.77 o -6 2 1 2185.69 2404.59 45.90 o -5 2 1 1.49 -5.56 12.33 o -4 2 1 4.95 -13.65 12.19 o -3 2 1 9872.14 9275.26 110.16 o -2 2 1 1284.80 1231.34 31.49 o -1 2 1 33019.30 31977.88 423.90 o 0 2 1 34881.43 34057.42 450.04 o 1 2 1 43.51 84.38 12.31 o 2 2 1 20901.36 20403.21 233.42 o 3 2 1 11847.16 11891.71 137.62 o 4 2 1 1887.64 1816.10 37.42 o 5 2 1 85.26 53.65 13.66 o 6 2 1 41.98 75.61 35.33 o 7 2 1 607.87 605.26 27.76 o 8 2 1 1.58 -12.96 14.80 o 9 2 1 1915.34 1900.27 49.40 o 10 2 1 48.13 33.48 22.04 o 11 2 1 10.04 -30.57 22.10 o 12 2 1 149.65 153.47 29.71 o 13 2 1 9.74 44.82 25.98 o 14 2 1 8.34 -4.56 24.85 o 15 2 1 93.16 103.50 33.60 o 16 2 1 113.63 97.29 48.50 o 17 2 1 126.18 118.50 40.18 o 18 2 1 0.23 38.89 37.80 o 19 2 1 43.40 59.13 38.71 o -19 3 1 3.06 35.53 37.01 o -18 3 1 20.90 37.12 34.34 o -17 3 1 24.70 19.21 32.57 o -16 3 1 52.88 21.20 37.69 o -15 3 1 31.81 -13.11 31.22 o -14 3 1 35.44 15.18 32.77 o -13 3 1 494.64 512.61 44.54 o -12 3 1 2.93 -5.85 25.38 o -11 3 1 160.71 108.80 27.51 o -10 3 1 99.92 98.12 26.72 o -9 3 1 634.35 562.19 32.32 o -8 3 1 404.11 430.10 27.58 o -7 3 1 1335.52 1533.80 42.27 o -6 3 1 98.13 69.64 15.44 o -5 3 1 1922.58 1970.82 43.58 o -4 3 1 547.54 529.89 26.07 o -3 3 1 395.01 405.60 21.89 o -2 3 1 370.31 340.08 19.51 o -1 3 1 2.33 -16.25 10.83 o 0 3 1 1314.76 1302.14 40.29 o 1 3 1 22.56 16.36 10.83 o 2 3 1 269.27 304.85 18.42 o 3 3 1 502.58 525.72 25.27 o 4 3 1 321.78 345.77 21.12 o 5 3 1 1721.30 1868.40 45.19 o 6 3 1 3158.27 3469.68 63.22 o 7 3 1 17.54 17.82 16.69 o 8 3 1 83.19 130.56 23.95 o 9 3 1 1.90 -28.10 18.73 o 10 3 1 525.52 534.51 34.99 o 11 3 1 55.02 23.81 25.97 o 12 3 1 108.49 85.67 33.55 o 13 3 1 141.81 131.46 32.96 o 14 3 1 35.15 22.98 30.09 o 15 3 1 97.59 152.00 36.77 o 16 3 1 9.46 -4.09 30.03 o 17 3 1 65.85 24.51 33.56 o 18 3 1 74.38 131.04 39.37 o -18 4 1 1.20 36.81 33.58 o -17 4 1 108.36 109.23 36.98 o -16 4 1 131.00 107.52 40.13 o -15 4 1 36.64 27.23 31.84 o -14 4 1 81.08 154.28 36.35 o -13 4 1 31.80 34.90 28.29 o -12 4 1 116.98 108.57 32.24 o -11 4 1 122.36 139.68 35.22 o -10 4 1 35.13 60.39 40.28 o -9 4 1 617.93 712.59 36.40 o -8 4 1 49.39 33.79 18.66 o -7 4 1 17.55 -6.65 17.17 o -6 4 1 508.19 569.37 31.63 o -5 4 1 2835.79 2559.46 77.06 o -4 4 1 3224.17 2864.03 59.12 o -3 4 1 4893.51 4864.56 82.07 o -2 4 1 2695.88 2770.79 64.82 o -1 4 1 2339.36 2197.28 58.08 o 0 4 1 1939.75 1749.53 51.63 o 1 4 1 3262.87 3131.56 82.11 o 2 4 1 5438.52 5578.98 79.16 o 3 4 1 60.33 78.13 16.00 o 4 4 1 148.86 118.71 18.15 o 5 4 1 122.85 88.79 19.62 o 6 4 1 110.36 99.96 20.96 o 7 4 1 822.71 761.69 39.36 o 8 4 1 92.03 71.78 24.70 o 9 4 1 509.17 614.84 37.66 o 10 4 1 5.43 -12.96 31.43 o 11 4 1 187.53 170.12 40.43 o 12 4 1 153.51 114.73 32.28 o 13 4 1 101.15 58.21 30.50 o 14 4 1 191.80 224.25 37.53 o 15 4 1 93.40 82.58 34.91 o 16 4 1 5.90 -27.82 31.04 o 17 4 1 12.32 -3.82 33.36 o -16 5 1 8.92 16.42 30.96 o -15 5 1 38.05 52.03 31.86 o -14 5 1 28.08 -9.68 29.39 o -13 5 1 575.16 613.79 50.36 o -12 5 1 14.62 -7.26 28.73 o -11 5 1 0.54 5.36 25.86 o -10 5 1 261.71 279.98 34.74 o -9 5 1 177.00 199.85 32.02 o -8 5 1 652.48 729.47 49.58 o -7 5 1 51.33 5.78 23.20 o -6 5 1 212.08 200.96 28.55 o -5 5 1 92.54 87.82 21.52 o -4 5 1 61.52 34.17 20.45 o -3 5 1 29.32 9.67 17.56 o -2 5 1 1618.89 1695.34 51.26 o -1 5 1 18.36 29.77 21.48 o 0 5 1 1.33 -16.41 17.52 o 1 5 1 976.16 966.19 41.11 o 2 5 1 16.14 13.40 15.68 o 3 5 1 334.71 388.82 29.23 o 4 5 1 23.25 12.78 20.69 o 5 5 1 1.42 7.99 20.56 o 6 5 1 350.22 350.21 33.78 o 7 5 1 2.81 -7.74 21.89 o 8 5 1 622.91 735.18 43.34 o 9 5 1 21.32 32.07 24.77 o 10 5 1 204.42 141.25 41.67 o 11 5 1 56.92 23.10 28.99 o 12 5 1 105.12 50.16 28.36 o 13 5 1 25.71 10.59 27.15 o 14 5 1 0.16 -13.44 30.17 o 15 5 1 227.20 232.03 42.23 o -14 6 1 24.44 50.60 30.88 o -13 6 1 28.03 59.18 33.56 o -12 6 1 40.51 81.03 31.30 o -11 6 1 6.66 44.93 27.99 o -10 6 1 1.46 -17.32 25.23 o -9 6 1 31.28 16.72 28.24 o -8 6 1 63.12 129.70 31.03 o -7 6 1 49.46 40.54 24.93 o -6 6 1 275.41 250.64 33.19 o -5 6 1 254.28 237.71 31.06 o -4 6 1 390.59 393.74 37.23 o -3 6 1 11.46 -12.31 24.34 o -2 6 1 2947.92 2680.61 69.46 o -1 6 1 390.38 340.40 29.16 o 0 6 1 9.57 10.56 20.06 o 1 6 1 88.60 164.58 25.54 o 2 6 1 3.06 10.91 20.98 o 3 6 1 701.04 737.49 45.33 o 4 6 1 605.20 597.56 42.12 o 5 6 1 51.97 57.06 25.23 o 6 6 1 2.55 -0.15 22.37 o 7 6 1 53.99 13.06 24.52 o 8 6 1 0.35 -31.34 21.60 o 9 6 1 89.96 99.97 28.34 o 10 6 1 23.79 43.69 25.98 o 11 6 1 16.09 13.93 27.16 o 12 6 1 58.07 52.93 32.94 o 13 6 1 7.89 30.30 32.60 o -11 7 1 26.64 13.08 29.53 o -10 7 1 7.14 62.17 28.42 o -9 7 1 2.34 30.06 28.87 o -8 7 1 0.39 -17.86 27.96 o -7 7 1 15.82 -30.78 26.57 o -6 7 1 82.33 79.17 28.41 o -5 7 1 10.05 54.27 27.66 o -4 7 1 0.82 37.73 29.64 o -3 7 1 54.79 43.92 28.20 o -2 7 1 132.74 141.17 43.87 o -1 7 1 10.81 -40.26 26.84 o 0 7 1 3.86 -1.27 23.64 o 1 7 1 79.55 -10.89 24.11 o 2 7 1 8.84 10.02 29.08 o 3 7 1 10.12 5.69 25.05 o 4 7 1 9.24 14.26 25.11 o 5 7 1 24.27 35.48 24.80 o 6 7 1 11.92 3.47 26.00 o 7 7 1 2.20 52.12 28.36 o 8 7 1 0.13 15.02 28.60 o 9 7 1 5.38 -20.17 27.90 o 10 7 1 8.56 14.06 33.51 o -6 8 1 20.52 30.97 33.21 o -5 8 1 109.54 166.75 42.13 o -4 8 1 30.52 52.12 47.91 o -3 8 1 35.05 39.10 33.09 o -2 8 1 19.42 44.98 29.01 o -1 8 1 28.93 5.38 25.11 o 0 8 1 8.95 34.14 25.89 o 1 8 1 16.59 41.42 27.80 o 2 8 1 8.91 47.79 30.97 o 3 8 1 53.45 80.31 37.08 o 4 8 1 99.43 109.04 44.97 o 5 8 1 47.97 50.41 37.16 o -20 0 2 174.80 246.15 73.80 o -19 0 2 420.64 359.35 78.29 o -18 0 2 111.66 77.48 59.71 o -17 0 2 43.67 123.60 55.56 o -16 0 2 807.24 887.20 119.15 o -15 0 2 4514.27 4563.97 126.45 o -14 0 2 160.53 94.47 51.74 o -13 0 2 48.56 20.33 32.35 o -12 0 2 2122.23 2067.52 77.07 o -11 0 2 321.36 399.46 39.80 o -10 0 2 282.30 127.35 56.29 o -9 0 2 1929.73 1934.93 65.82 o -8 0 2 42848.68 45802.30 692.23 o -7 0 2 14387.81 14226.11 265.07 o -6 0 2 3366.44 3391.82 102.50 o -5 0 2 14885.65 14089.38 293.45 o -4 0 2 13399.30 12846.02 263.29 o -3 0 2 13046.66 12777.33 310.78 o -2 0 2 16366.97 14375.84 346.33 o 0 0 2 2988.99 1734.67 57.63 o 1 0 2 5016.08 4995.33 190.66 o 2 0 2 11751.79 11696.67 284.54 o 3 0 2 1005.89 929.37 42.35 o 4 0 2 4090.52 4185.92 95.67 o 5 0 2 1375.84 1433.39 60.76 o 6 0 2 21.08 5.60 16.90 o 7 0 2 9207.05 9903.73 164.41 o 8 0 2 18792.36 19121.49 289.72 o 9 0 2 246.74 287.53 32.84 o 10 0 2 4300.34 4577.20 105.80 o 11 0 2 4977.65 5079.59 113.53 o 12 0 2 19.67 -26.34 33.08 o 13 0 2 247.78 262.26 41.25 o 14 0 2 890.55 962.78 58.79 o 15 0 2 1690.29 1760.25 133.34 o 16 0 2 701.52 731.53 88.26 o 17 0 2 40.65 24.68 114.57 o 18 0 2 851.37 1148.76 244.90 o 19 0 2 36.98 29.20 61.96 o -20 1 2 49.20 25.53 52.80 o -19 1 2 47.89 -6.84 40.24 o -18 1 2 3.20 7.36 34.93 o -17 1 2 66.63 54.89 30.82 o -16 1 2 23.27 -0.65 30.07 o -15 1 2 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