#------------------------------------------------------------------------------ #$Date: 2012-01-03 14:54:16 +0200 (Tue, 03 Jan 2012) $ #$Revision: 31968 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/22/2232279.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_2232279_Fobs loop_ _publ_author_name 'Liu, Jian-Qiang' 'Huang, Yun-Sheng' _publ_section_title ; catena-Poly[[[aqua(1,10-phenanthroline)manganese(II)]-\m-adamantane-1,3-dicarboxylato] monohydrate] ; _journal_coeditor_code HB6433 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1541 _journal_page_last m1542 _journal_volume 67 _journal_year 2011 _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 105.283 _cell_angle_gamma 90.000 _cell_length_a 13.2480 _cell_length_b 18.3450 _cell_length_c 9.3908 _exptl_crystal_F_000 1028.00 _reflns_d_resolution_high 0.8378 _[local]_cod_data_source_file hb6433Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title 'Mn in P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 280.09 _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 4326.39 3910.62 80.14 o 2 0 0 68321.54 65894.43 1932.03 o 3 0 0 3593.17 3324.48 51.87 o 4 0 0 1173.98 1022.67 22.46 o 5 0 0 16245.46 16073.97 230.40 o 6 0 0 1106.84 1327.73 51.99 o 7 0 0 245.59 227.76 16.58 o 8 0 0 60.52 21.93 14.05 o 9 0 0 1960.60 2210.25 78.39 o 10 0 0 3.87 1.35 28.27 o 11 0 0 270.89 228.85 39.91 o 12 0 0 120.48 50.84 38.56 o 13 0 0 259.13 272.56 53.93 o 14 0 0 194.80 270.82 54.40 o 15 0 0 35.06 8.00 54.16 o 1 1 0 3788.22 3970.79 46.92 o 2 1 0 5284.23 5308.31 63.25 o 3 1 0 1321.39 1266.21 16.82 o 4 1 0 3337.90 3394.00 38.95 o 5 1 0 485.51 504.54 12.20 o 6 1 0 67.02 82.95 11.27 o 7 1 0 2742.15 3081.60 41.67 o 8 1 0 2538.89 2660.73 41.54 o 9 1 0 12.85 19.32 12.76 o 10 1 0 284.49 275.45 42.05 o 11 1 0 16.16 8.45 23.50 o 12 1 0 49.69 39.02 29.24 o 13 1 0 20.56 10.36 29.41 o 14 1 0 88.94 120.02 36.99 o 15 1 0 25.01 11.75 39.56 o 0 2 0 4227.08 5093.98 105.71 o 1 2 0 706.88 748.12 31.63 o 2 2 0 4675.18 4730.96 57.84 o 3 2 0 8467.59 8037.71 82.48 o 4 2 0 1797.63 1699.97 19.55 o 5 2 0 534.04 459.87 11.90 o 6 2 0 443.29 383.22 15.45 o 7 2 0 506.53 516.67 13.32 o 8 2 0 2050.34 2044.19 35.99 o 9 2 0 195.73 232.27 34.66 o 10 2 0 234.85 238.83 23.64 o 11 2 0 170.25 160.15 27.92 o 12 2 0 0.07 1.72 26.94 o 13 2 0 121.47 140.07 35.79 o 14 2 0 238.08 238.64 79.70 o 15 2 0 0.39 -1.33 38.16 o 1 3 0 13206.05 14016.86 162.27 o 2 3 0 2400.96 2300.32 29.02 o 3 3 0 2998.60 2951.86 40.83 o 4 3 0 67.67 82.88 6.07 o 5 3 0 1873.34 1941.60 26.91 o 6 3 0 1798.93 1655.65 25.53 o 7 3 0 5161.39 5738.66 61.68 o 8 3 0 52.11 55.53 13.93 o 9 3 0 1087.14 1000.82 45.71 o 10 3 0 33.94 56.19 20.53 o 11 3 0 257.11 227.68 34.68 o 12 3 0 574.23 534.26 38.18 o 13 3 0 75.19 54.91 31.18 o 14 3 0 377.92 349.93 42.80 o 15 3 0 38.43 54.23 39.52 o 0 4 0 4152.53 4692.27 102.39 o 1 4 0 2856.50 2706.92 77.98 o 2 4 0 1387.16 1533.56 20.86 o 3 4 0 214.29 209.25 7.42 o 4 4 0 726.81 658.16 29.74 o 5 4 0 266.23 243.44 8.75 o 6 4 0 1164.92 1192.65 35.35 o 7 4 0 6.03 0.30 9.40 o 8 4 0 520.27 481.58 21.07 o 9 4 0 4.88 6.29 15.62 o 10 4 0 12.82 7.81 17.62 o 11 4 0 28.75 21.35 25.72 o 12 4 0 12.84 6.87 28.25 o 13 4 0 108.92 121.32 34.67 o 14 4 0 206.68 180.03 39.57 o 1 5 0 1873.58 2224.42 41.06 o 2 5 0 429.09 395.39 11.16 o 3 5 0 40.47 26.90 6.36 o 4 5 0 1403.69 1298.00 26.04 o 5 5 0 843.85 836.97 22.15 o 6 5 0 5983.33 5695.24 97.15 o 7 5 0 5614.16 5468.06 117.25 o 8 5 0 94.66 80.47 17.23 o 9 5 0 2721.19 2673.27 51.20 o 10 5 0 1.44 -2.53 18.02 o 11 5 0 841.59 943.47 93.39 o 12 5 0 200.94 205.67 33.57 o 13 5 0 12.15 14.23 32.65 o 14 5 0 126.91 99.58 38.77 o 0 6 0 107.27 101.60 14.97 o 1 6 0 787.11 786.66 63.07 o 2 6 0 3972.73 4066.28 48.23 o 3 6 0 739.27 767.42 20.28 o 4 6 0 1112.60 1182.19 20.37 o 5 6 0 197.96 179.14 13.27 o 6 6 0 3.46 4.46 11.38 o 7 6 0 140.31 164.17 16.39 o 8 6 0 26.30 24.89 15.42 o 9 6 0 77.51 71.01 18.18 o 10 6 0 41.13 32.32 18.22 o 11 6 0 469.76 446.72 31.85 o 12 6 0 75.87 67.52 32.51 o 13 6 0 4.85 -2.68 34.43 o 14 6 0 30.12 4.58 37.60 o 1 7 0 63.70 28.76 12.03 o 2 7 0 7.15 20.00 12.12 o 3 7 0 333.63 368.04 12.92 o 4 7 0 526.53 540.28 15.05 o 5 7 0 66.53 54.72 11.85 o 6 7 0 1553.15 1670.95 42.90 o 7 7 0 1885.95 1889.53 47.37 o 8 7 0 339.37 352.47 21.46 o 9 7 0 1391.17 1421.40 59.56 o 10 7 0 416.92 432.25 30.12 o 11 7 0 136.65 131.69 27.82 o 12 7 0 870.26 923.69 43.14 o 13 7 0 93.07 93.95 36.91 o 14 7 0 485.85 543.75 49.76 o 0 8 0 6301.72 6784.93 152.91 o 1 8 0 2299.27 2448.76 94.19 o 2 8 0 172.82 155.06 60.82 o 3 8 0 6448.20 6731.40 84.90 o 4 8 0 746.20 891.91 31.72 o 5 8 0 3754.98 3970.07 80.90 o 6 8 0 29.15 30.66 14.02 o 7 8 0 789.86 768.66 26.35 o 8 8 0 676.53 636.61 27.15 o 9 8 0 11.13 5.31 18.51 o 10 8 0 289.63 267.53 44.73 o 11 8 0 401.90 398.08 56.63 o 12 8 0 0.28 17.57 30.93 o 13 8 0 258.10 189.48 39.25 o 14 8 0 244.45 277.54 47.71 o 1 9 0 3932.41 4181.26 76.85 o 2 9 0 43.46 31.49 16.48 o 3 9 0 13.64 15.42 12.90 o 4 9 0 535.44 677.34 34.20 o 5 9 0 374.07 373.57 20.91 o 6 9 0 182.92 196.76 17.60 o 7 9 0 521.19 581.80 25.39 o 8 9 0 0.28 8.56 16.98 o 9 9 0 219.36 252.90 23.32 o 10 9 0 990.35 952.28 64.51 o 11 9 0 730.23 769.77 40.15 o 12 9 0 669.29 716.79 43.63 o 13 9 0 232.21 134.46 37.65 o 0 10 0 8500.47 8167.29 196.46 o 1 10 0 3795.45 3900.76 78.63 o 2 10 0 937.93 962.92 85.96 o 3 10 0 6125.98 6310.79 89.17 o 4 10 0 44.79 22.92 15.89 o 5 10 0 1790.35 1761.04 45.41 o 6 10 0 769.97 836.65 29.59 o 7 10 0 817.49 927.89 38.05 o 8 10 0 2089.95 2219.01 121.31 o 9 10 0 0.15 4.36 22.98 o 10 10 0 493.10 507.98 35.56 o 11 10 0 83.16 91.74 31.78 o 12 10 0 417.45 419.82 68.75 o 13 10 0 389.74 482.09 51.12 o 1 11 0 37.54 35.20 22.93 o 2 11 0 26.39 24.03 18.54 o 3 11 0 76.07 47.54 17.14 o 4 11 0 74.02 46.72 17.71 o 5 11 0 0.08 3.60 15.61 o 6 11 0 13.02 7.75 17.80 o 7 11 0 244.53 290.78 41.28 o 8 11 0 36.50 28.85 18.99 o 9 11 0 719.87 685.48 49.97 o 10 11 0 0.16 11.62 27.85 o 11 11 0 176.62 170.58 34.60 o 12 11 0 23.16 11.13 32.39 o 13 11 0 27.81 12.86 40.95 o 0 12 0 5758.67 6044.22 163.52 o 1 12 0 1131.59 1053.92 44.20 o 2 12 0 356.05 441.02 65.69 o 3 12 0 1760.98 1796.12 38.52 o 4 12 0 10.24 -0.25 20.94 o 5 12 0 2148.09 2289.81 61.57 o 6 12 0 507.39 523.17 25.13 o 7 12 0 122.61 84.79 36.47 o 8 12 0 427.36 487.91 49.77 o 9 12 0 68.15 55.23 27.44 o 10 12 0 1.32 6.33 30.27 o 11 12 0 95.94 67.29 33.82 o 12 12 0 13.45 -2.13 34.42 o 1 13 0 2950.23 3109.18 113.00 o 2 13 0 1100.23 1211.09 65.96 o 3 13 0 357.92 364.26 29.34 o 4 13 0 156.60 179.46 31.50 o 5 13 0 3.77 -2.44 28.77 o 6 13 0 407.69 439.78 79.62 o 7 13 0 79.35 77.51 26.05 o 8 13 0 160.46 121.26 34.83 o 9 13 0 213.48 144.77 31.70 o 10 13 0 63.57 47.58 32.41 o 11 13 0 20.58 24.10 35.32 o 12 13 0 51.86 48.47 39.29 o 0 14 0 257.97 244.53 51.55 o 1 14 0 7.16 12.37 30.83 o 2 14 0 229.73 253.30 36.75 o 3 14 0 1069.23 1116.64 41.34 o 4 14 0 70.59 59.40 31.97 o 5 14 0 1398.94 1679.85 65.68 o 6 14 0 132.47 59.36 34.69 o 7 14 0 427.01 399.00 45.88 o 8 14 0 162.25 131.82 29.28 o 9 14 0 62.43 59.48 31.47 o 10 14 0 74.92 71.16 35.30 o 11 14 0 4.97 -1.20 38.37 o 1 15 0 159.41 164.54 37.71 o 2 15 0 42.63 21.76 34.97 o 3 15 0 204.76 193.90 36.99 o 4 15 0 649.58 673.50 126.03 o 5 15 0 3.00 9.88 33.88 o 6 15 0 734.69 683.59 54.52 o 7 15 0 1.42 11.04 40.47 o 8 15 0 2.68 4.50 45.98 o 9 15 0 30.52 42.14 33.54 o 10 15 0 87.32 94.04 36.73 o 11 15 0 37.73 49.69 39.25 o 0 16 0 2474.04 2278.67 111.26 o 1 16 0 504.91 522.28 99.30 o 2 16 0 833.14 852.62 132.60 o 3 16 0 222.88 198.09 36.50 o 4 16 0 133.72 77.40 36.07 o 5 16 0 105.68 132.05 44.38 o 6 16 0 4.71 -0.73 43.00 o 7 16 0 10.04 33.00 43.26 o 8 16 0 200.14 203.04 52.08 o 9 16 0 45.41 38.35 55.04 o 10 16 0 312.36 327.48 44.62 o 1 17 0 669.75 711.29 66.75 o 2 17 0 1297.04 1000.84 89.40 o 3 17 0 7.13 5.57 35.15 o 4 17 0 340.68 314.99 49.53 o 5 17 0 14.25 0.23 42.97 o 6 17 0 97.38 61.83 46.92 o 7 17 0 505.02 493.09 58.47 o 8 17 0 279.30 256.81 57.64 o 9 17 0 186.64 266.06 140.04 o 0 18 0 104.17 82.27 68.89 o 1 18 0 451.06 451.41 54.76 o 2 18 0 0.17 -1.74 68.81 o 3 18 0 160.86 165.83 48.15 o 4 18 0 11.41 1.42 41.11 o 5 18 0 103.60 102.83 46.05 o 6 18 0 438.03 420.83 57.29 o 7 18 0 224.49 229.17 55.47 o 8 18 0 629.41 464.47 151.68 o 1 19 0 80.72 104.98 49.97 o 2 19 0 298.21 377.80 85.13 o 3 19 0 0.50 -16.40 42.86 o 4 19 0 448.74 493.84 53.05 o 5 19 0 74.44 42.10 51.36 o 6 19 0 127.62 159.44 81.56 o 7 19 0 272.15 326.71 149.98 o 0 20 0 738.43 605.46 89.24 o 1 20 0 66.72 28.90 75.54 o 2 20 0 212.80 136.61 91.10 o 3 20 0 240.92 267.72 51.18 o 4 20 0 11.71 0.35 49.63 o 5 20 0 452.07 378.59 62.47 o 6 20 0 12.63 19.63 53.59 o 1 21 0 0.21 8.08 82.51 o 2 21 0 0.85 -9.66 42.22 o 3 21 0 0.15 13.43 48.86 o 4 21 0 1.35 6.32 49.23 o -15 1 1 102.85 80.77 38.88 o -14 1 1 227.88 214.89 38.21 o -13 1 1 35.46 14.26 28.66 o -12 1 1 646.62 667.63 38.75 o -11 1 1 12.24 29.87 22.96 o -10 1 1 161.03 151.51 18.22 o -9 1 1 2490.35 2635.19 78.93 o -8 1 1 1691.45 1629.05 28.11 o -7 1 1 12306.76 12640.56 132.90 o -6 1 1 3408.69 3477.42 43.21 o -5 1 1 37.61 24.01 6.59 o -4 1 1 571.88 521.28 11.81 o -3 1 1 25.40 31.19 4.46 o -2 1 1 2958.87 2965.49 38.09 o -1 1 1 5053.01 4995.94 71.06 o 0 1 1 1531.65 1504.14 22.27 o 1 1 1 3.03 12.20 3.77 o 2 1 1 9682.90 9681.63 97.47 o 3 1 1 651.24 675.43 12.81 o 4 1 1 377.39 277.05 8.96 o 5 1 1 3.36 5.66 7.16 o 6 1 1 765.02 811.15 17.81 o 7 1 1 1455.42 1438.75 25.26 o 8 1 1 188.86 208.14 14.23 o 9 1 1 167.43 163.53 16.16 o 10 1 1 529.69 542.25 28.04 o 11 1 1 692.16 761.74 110.07 o 12 1 1 1036.52 1005.27 76.69 o 13 1 1 10.87 5.49 32.27 o 14 1 1 65.93 46.48 36.39 o -15 2 1 171.70 149.87 42.11 o -14 2 1 33.45 32.03 32.87 o -13 2 1 197.79 132.27 32.32 o -12 2 1 332.54 242.69 31.46 o -11 2 1 66.55 57.36 24.14 o -10 2 1 103.44 83.65 17.33 o -9 2 1 142.61 111.40 15.88 o -8 2 1 493.37 608.74 34.07 o -7 2 1 1006.29 1000.08 34.81 o -6 2 1 414.29 488.72 21.78 o -5 2 1 3448.02 3361.31 40.65 o -4 2 1 78.92 97.40 11.75 o -3 2 1 72.06 67.28 5.97 o -2 2 1 29516.02 28614.85 538.66 o -1 2 1 4029.52 4096.22 84.32 o 0 2 1 23659.44 23967.25 275.61 o 1 2 1 362.74 352.26 7.63 o 2 2 1 303.48 298.92 10.09 o 3 2 1 10.70 10.34 4.58 o 4 2 1 13.15 6.31 5.64 o 5 2 1 3845.43 3829.69 45.43 o 6 2 1 120.18 93.03 9.57 o 7 2 1 8.06 -1.62 9.79 o 8 2 1 273.99 251.51 17.04 o 9 2 1 830.52 845.71 31.37 o 10 2 1 69.25 57.58 19.47 o 11 2 1 99.27 112.81 26.85 o 12 2 1 14.52 1.38 29.90 o 13 2 1 156.81 186.46 63.63 o 14 2 1 1.55 3.53 36.61 o -15 3 1 61.74 96.66 40.71 o -14 3 1 58.90 37.34 33.05 o -13 3 1 21.62 21.33 31.14 o -12 3 1 132.95 119.21 30.53 o -11 3 1 238.84 278.28 23.50 o -10 3 1 67.22 31.84 17.28 o -9 3 1 889.65 874.46 28.30 o -8 3 1 1038.55 989.98 34.03 o -7 3 1 1003.19 940.53 24.62 o -6 3 1 8556.51 8587.38 92.85 o -5 3 1 3123.31 3016.39 58.58 o -4 3 1 5093.00 4977.47 55.45 o -3 3 1 227.96 216.96 8.11 o -2 3 1 818.02 871.30 26.68 o -1 3 1 10460.09 10752.15 126.99 o 0 3 1 7141.00 6976.45 230.91 o 1 3 1 21532.83 21546.89 213.14 o 2 3 1 6536.46 6383.48 73.17 o 3 3 1 0.66 1.37 5.52 o 4 3 1 905.55 850.16 19.32 o 5 3 1 4.93 8.43 8.38 o 6 3 1 260.41 239.55 29.61 o 7 3 1 656.78 651.32 78.45 o 8 3 1 399.53 388.83 22.20 o 9 3 1 63.06 67.51 19.29 o 10 3 1 187.77 185.93 25.81 o 11 3 1 74.07 26.82 22.29 o 12 3 1 158.28 177.74 36.82 o 13 3 1 142.79 174.15 38.51 o 14 3 1 58.09 62.41 39.04 o -15 4 1 120.88 94.48 38.65 o -14 4 1 5.86 2.13 36.45 o -13 4 1 565.41 517.27 41.64 o -12 4 1 787.54 620.42 49.45 o -11 4 1 10.63 2.99 19.49 o -10 4 1 862.29 843.42 35.24 o -9 4 1 36.96 30.79 15.04 o -8 4 1 152.58 109.91 14.88 o -7 4 1 504.97 467.74 17.67 o -6 4 1 442.23 445.80 16.38 o -5 4 1 2119.40 1972.62 27.89 o -4 4 1 1616.22 1626.46 23.68 o -3 4 1 12.43 13.18 4.27 o -2 4 1 1665.87 1501.08 18.20 o -1 4 1 87.21 74.82 8.81 o 0 4 1 1995.81 2070.81 38.25 o 1 4 1 13256.02 13733.47 161.75 o 2 4 1 96.21 83.59 6.13 o 3 4 1 9.83 1.67 4.97 o 4 4 1 73.74 60.11 7.98 o 5 4 1 5262.04 5323.47 90.88 o 6 4 1 5095.89 5205.85 102.36 o 7 4 1 7.97 7.45 11.53 o 8 4 1 3080.22 3039.83 66.46 o 9 4 1 2243.97 2500.75 53.14 o 10 4 1 162.70 157.84 23.88 o 11 4 1 141.73 134.88 29.28 o 12 4 1 1.28 5.67 28.68 o 13 4 1 139.44 131.28 34.13 o 14 4 1 135.39 139.15 39.22 o -15 5 1 500.17 480.02 115.10 o -14 5 1 126.26 127.23 38.11 o -13 5 1 188.23 163.19 35.95 o -12 5 1 0.75 10.00 22.56 o -11 5 1 0.11 3.25 19.63 o -10 5 1 111.41 113.35 19.27 o -9 5 1 4.56 0.42 15.50 o -8 5 1 44.42 36.55 14.84 o -7 5 1 55.71 49.86 13.70 o -6 5 1 2148.10 2343.51 33.04 o -5 5 1 7.31 2.46 7.38 o -4 5 1 165.28 150.73 9.10 o -3 5 1 30.38 34.24 5.49 o -2 5 1 1339.17 1481.12 24.93 o -1 5 1 35.30 28.88 8.85 o 0 5 1 2314.73 2346.79 58.32 o 1 5 1 187.73 225.55 14.32 o 2 5 1 2024.08 1977.21 78.24 o 3 5 1 905.88 945.16 16.88 o 4 5 1 4.64 2.74 9.49 o 5 5 1 268.14 258.86 21.97 o 6 5 1 438.88 409.43 15.19 o 7 5 1 1.46 -1.64 14.76 o 8 5 1 97.00 92.15 19.33 o 9 5 1 76.43 56.78 20.32 o 10 5 1 4.75 3.07 21.28 o 11 5 1 473.24 467.13 60.50 o 12 5 1 18.97 1.55 31.37 o 13 5 1 21.12 12.54 32.84 o 14 5 1 6.19 16.65 38.26 o -14 6 1 246.86 267.35 44.08 o -13 6 1 646.28 889.49 51.69 o -12 6 1 1143.07 1330.62 115.41 o -11 6 1 106.50 94.11 26.53 o -10 6 1 487.26 475.69 26.01 o -9 6 1 246.28 237.66 20.36 o -8 6 1 170.95 186.27 17.87 o -7 6 1 6812.86 6786.00 93.36 o -6 6 1 299.72 341.30 12.75 o -5 6 1 4780.07 4878.75 57.75 o -4 6 1 2360.75 2346.75 40.22 o -3 6 1 4.43 2.31 7.31 o -2 6 1 4295.81 3942.24 67.75 o -1 6 1 466.57 429.77 31.32 o 0 6 1 5151.85 4959.63 82.55 o 1 6 1 13450.31 13926.66 207.93 o 2 6 1 3533.78 3875.03 55.31 o 3 6 1 10164.68 10911.23 125.45 o 4 6 1 151.99 121.44 13.00 o 5 6 1 4287.07 4260.82 64.90 o 6 6 1 3671.24 3657.82 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