#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2212829.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_2212829_Fobs loop_ _publ_author_name 'Tang, Yun-Zhi' 'Tan, Yu-Hui' 'Cao, Yan-Wen' _publ_section_title ; catena-Poly[[tetraaquamanganese(II)]-\m-6,6'-dihydroxy-3,3-diazenediyldibenzoato-\k^2^O:O'] ; _journal_coeditor_code CV2198 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1175 _journal_page_last m1176 _journal_volume 63 _journal_year 2007 _space_group_IT_number 96 _symmetry_space_group_name_Hall 'P 4nw 2abw' _symmetry_space_group_name_H-M 'P 43 21 2' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 10.2694 _cell_length_b 10.2694 _cell_length_c 30.6106 _exptl_crystal_F_000 1752.00 _reflns_d_resolution_high 0.8107 _[local]_cod_data_source_file cv2198Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 123 in P4(3)2(1)2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 374.63 _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' '-y+1/2, x+1/2, z+3/4' 'y+1/2, -x+1/2, z+1/4' '-x+1/2, y+1/2, -z+3/4' 'x+1/2, -y+1/2, -z+1/4' 'y, x, -z' '-y, -x, -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 1 0 3139.06 3043.48 118.93 o 0 2 0 2820.35 2709.48 115.69 o 1 2 0 2904.90 3021.82 70.79 o 2 2 0 140344.06 139485.44 4567.90 o 1 3 0 346.35 331.47 9.74 o 2 3 0 4761.05 4886.46 114.09 o 3 3 0 50.77 40.97 4.88 o 0 4 0 85.21 66.56 7.45 o 1 4 0 2954.50 2714.41 76.44 o 2 4 0 6796.62 6946.07 162.20 o 3 4 0 14876.36 16325.51 378.70 o 4 4 0 6277.93 6658.07 219.50 o 1 5 0 11273.19 10874.81 327.56 o 2 5 0 18475.77 18693.17 485.27 o 3 5 0 310.60 303.24 9.80 o 4 5 0 3011.39 3112.27 73.29 o 5 5 0 2851.22 3024.17 101.28 o 0 6 0 937.28 849.37 39.03 o 1 6 0 74.90 86.80 8.39 o 2 6 0 3915.39 3808.18 99.61 o 3 6 0 11136.11 11606.29 284.15 o 4 6 0 610.57 600.23 18.32 o 5 6 0 2147.34 2143.67 54.34 o 6 6 0 3602.34 3478.09 130.69 o 1 7 0 9.10 9.97 7.74 o 2 7 0 532.88 550.93 20.48 o 3 7 0 7.57 19.05 7.56 o 4 7 0 4966.57 5052.94 132.51 o 5 7 0 53.08 46.64 8.93 o 6 7 0 403.66 408.72 16.96 o 7 7 0 203.57 176.91 24.41 o 0 8 0 727.98 680.73 42.85 o 1 8 0 952.55 971.63 35.93 o 2 8 0 35.92 54.88 9.74 o 3 8 0 133.86 124.68 12.91 o 4 8 0 3265.40 3099.72 113.55 o 5 8 0 47.44 67.43 11.02 o 6 8 0 332.60 347.72 21.97 o 7 8 0 1.96 3.86 13.86 o 8 8 0 1053.07 1251.60 75.24 o 1 9 0 207.41 199.37 17.65 o 2 9 0 671.08 691.47 28.68 o 3 9 0 289.01 248.85 26.82 o 4 9 0 300.05 304.07 26.59 o 5 9 0 199.69 187.94 35.89 o 6 9 0 626.82 700.76 34.50 o 7 9 0 137.43 97.43 19.16 o 8 9 0 235.81 269.61 41.45 o 0 10 0 0.40 16.25 22.84 o 1 10 0 530.44 498.47 27.36 o 2 10 0 1265.49 1287.35 53.08 o 3 10 0 19.88 26.46 17.12 o 4 10 0 599.12 568.82 30.67 o 5 10 0 1.81 19.57 20.07 o 6 10 0 5.89 0.00 20.79 o 7 10 0 1209.29 1095.70 101.72 o 1 11 0 775.28 803.40 66.87 o 2 11 0 5.93 0.00 20.04 o 3 11 0 1102.68 1175.69 55.23 o 4 11 0 471.17 432.92 29.37 o 5 11 0 37.29 47.03 22.65 o 6 11 0 2.11 20.36 23.59 o 0 12 0 35.83 7.95 33.19 o 1 12 0 24.35 48.49 22.90 o 2 12 0 156.18 141.55 24.75 o 3 12 0 153.27 193.05 26.94 o 4 12 0 46.49 89.14 26.64 o 0 1 1 1022.38 953.36 32.31 o 1 1 1 5839.79 5758.63 143.84 o -1 2 1 1454.35 1464.96 32.89 o 0 2 1 67.56 71.81 4.39 o 1 2 1 1483.15 1475.71 38.57 o 2 2 1 16305.39 16770.77 388.99 o -2 3 1 2309.51 2324.20 57.53 o -1 3 1 1748.81 1712.80 45.32 o 0 3 1 3.10 8.17 3.24 o 1 3 1 2116.92 2047.28 55.92 o 2 3 1 2600.53 2574.94 57.46 o 3 3 1 1088.44 1028.31 24.90 o -3 4 1 6832.68 7363.13 178.85 o -2 4 1 1275.20 1117.54 26.08 o -1 4 1 3122.76 3164.52 87.61 o 0 4 1 6707.11 6339.11 191.47 o 1 4 1 3020.14 3040.51 94.65 o 2 4 1 1186.13 1044.48 27.43 o 3 4 1 7545.11 8046.57 178.94 o 4 4 1 14994.07 15681.29 363.79 o -4 5 1 1037.84 1053.21 23.91 o -3 5 1 317.07 291.96 10.07 o -2 5 1 338.95 292.38 9.85 o -1 5 1 765.72 782.79 23.07 o 0 5 1 420.82 449.11 15.55 o 1 5 1 803.06 769.35 34.35 o 2 5 1 402.27 384.74 21.57 o 3 5 1 350.27 331.05 14.72 o 4 5 1 870.84 853.12 24.77 o 5 5 1 4388.18 4650.06 109.15 o -5 6 1 1775.73 1777.13 44.83 o -4 6 1 195.04 204.89 10.14 o -3 6 1 3874.56 3711.93 97.28 o -2 6 1 1353.99 1489.29 42.08 o -1 6 1 2016.42 2176.66 63.64 o 0 6 1 1272.73 1279.73 40.64 o 1 6 1 2172.59 2298.62 68.94 o 2 6 1 1524.48 1637.08 42.14 o 3 6 1 3847.58 3711.95 96.67 o 4 6 1 171.78 162.47 8.32 o 5 6 1 1709.13 1715.10 47.59 o 6 6 1 759.21 778.62 23.64 o -6 7 1 557.39 578.10 33.58 o -5 7 1 269.33 261.81 14.99 o -4 7 1 1321.61 1430.61 38.87 o -3 7 1 2771.53 2751.54 80.44 o -2 7 1 2300.95 2338.42 66.30 o -1 7 1 577.17 567.96 18.92 o 0 7 1 3427.01 3301.02 101.35 o 1 7 1 455.24 454.39 18.64 o 2 7 1 2270.16 2346.97 86.10 o 3 7 1 2948.96 2914.03 80.51 o 4 7 1 1315.77 1370.48 38.97 o 5 7 1 277.42 293.57 12.51 o 6 7 1 536.35 559.88 19.13 o 7 7 1 3731.76 3302.80 88.44 o -7 8 1 818.38 859.90 32.72 o -6 8 1 23.72 7.07 12.80 o -5 8 1 2069.84 2064.50 59.93 o -4 8 1 111.38 123.44 13.10 o -3 8 1 1466.77 1515.79 51.32 o -2 8 1 212.47 216.86 13.72 o -1 8 1 70.39 67.10 10.39 o 0 8 1 100.04 108.56 19.88 o 1 8 1 48.27 40.46 11.76 o 2 8 1 209.65 176.86 15.13 o 3 8 1 1376.88 1434.55 72.99 o 4 8 1 121.62 144.10 20.34 o 5 8 1 1984.18 2025.63 71.20 o 6 8 1 25.56 10.79 11.93 o 7 8 1 820.24 922.82 32.86 o 8 8 1 17.51 16.03 18.98 o -8 9 1 247.05 257.73 76.81 o -7 9 1 383.01 373.62 23.61 o -6 9 1 262.82 360.11 65.88 o -5 9 1 1194.20 1150.61 52.80 o -4 9 1 174.95 141.05 18.66 o -3 9 1 799.44 826.79 37.33 o -2 9 1 1752.25 1660.04 66.34 o -1 9 1 1598.87 1632.94 65.83 o 0 9 1 762.66 804.73 48.50 o 1 9 1 1707.08 1692.45 66.04 o 2 9 1 1704.28 1706.44 59.55 o 3 9 1 826.84 847.03 32.76 o 4 9 1 155.80 191.38 18.01 o 5 9 1 1095.75 1009.18 45.94 o 6 9 1 258.34 258.00 32.10 o 7 9 1 380.95 334.44 30.41 o 8 9 1 268.35 248.04 34.75 o -7 10 1 170.81 157.10 25.40 o -6 10 1 382.26 349.54 37.40 o -5 10 1 114.78 116.52 20.28 o -4 10 1 187.84 176.84 20.76 o -3 10 1 212.94 244.79 21.27 o -2 10 1 562.48 529.26 29.02 o -1 10 1 111.18 142.42 18.98 o 0 10 1 1511.98 1539.67 62.65 o 1 10 1 106.70 112.77 26.37 o 2 10 1 554.55 556.46 38.58 o 3 10 1 239.66 227.71 20.14 o 4 10 1 216.31 213.20 21.88 o 5 10 1 117.24 142.65 21.05 o 6 10 1 411.92 379.12 34.41 o 7 10 1 212.36 204.90 35.58 o -6 11 1 203.78 211.98 31.72 o -5 11 1 31.83 20.83 23.10 o -4 11 1 83.14 64.32 21.75 o -3 11 1 152.85 167.27 32.73 o -2 11 1 152.47 149.67 22.18 o -1 11 1 1284.96 1311.00 56.38 o 0 11 1 482.90 459.16 28.60 o 1 11 1 1307.04 1344.04 56.50 o 2 11 1 126.85 165.53 26.87 o 3 11 1 158.96 141.38 22.08 o 4 11 1 106.10 54.16 25.15 o 5 11 1 35.44 15.31 22.49 o 6 11 1 222.47 252.65 27.59 o -4 12 1 531.04 573.97 39.67 o -3 12 1 119.52 104.25 24.70 o -2 12 1 299.08 209.47 25.93 o -1 12 1 53.36 66.95 23.77 o 0 12 1 1012.49 1013.12 70.31 o 1 12 1 46.16 8.67 22.02 o 2 12 1 320.23 322.41 31.26 o 3 12 1 124.03 122.63 25.84 o 4 12 1 580.50 550.38 34.65 o 0 1 2 53.71 55.61 2.66 o 1 1 2 280.21 279.37 7.82 o -1 2 2 5383.79 5161.05 127.96 o 0 2 2 13366.77 12385.00 344.79 o 1 2 2 5530.23 5323.45 145.11 o 2 2 2 74263.08 77578.96 1897.12 o -2 3 2 4152.13 4147.66 95.74 o -1 3 2 1225.27 1072.38 24.36 o 0 3 2 4800.27 4949.67 138.30 o 1 3 2 1074.15 920.29 31.54 o 2 3 2 4043.04 4037.91 100.66 o 3 3 2 250.34 215.46 6.55 o -3 4 2 2094.83 2341.89 58.26 o -2 4 2 2292.42 2288.46 53.85 o -1 4 2 1312.51 1277.68 31.64 o 0 4 2 3671.64 3436.81 104.37 o 1 4 2 1185.59 1163.68 42.30 o 2 4 2 2289.42 2301.96 56.64 o 3 4 2 2458.64 2658.30 61.40 o 4 4 2 9299.13 9685.68 224.93 o -4 5 2 7646.29 7900.52 178.01 o -3 5 2 2355.19 2338.96 52.16 o -2 5 2 3112.99 3330.05 72.97 o -1 5 2 952.59 925.85 26.88 o 0 5 2 48.92 55.38 5.70 o 1 5 2 913.09 874.48 29.13 o 2 5 2 2832.33 3143.73 91.65 o 3 5 2 2062.68 2050.68 54.76 o 4 5 2 7100.67 7350.47 187.36 o 5 5 2 2228.53 2373.51 59.71 o -5 6 2 74.63 94.55 10.97 o -4 6 2 2990.62 3014.91 74.91 o -3 6 2 1937.63 2078.60 53.37 o -2 6 2 460.53 459.90 13.54 o -1 6 2 3047.80 2985.68 87.51 o 0 6 2 1062.04 1057.01 35.11 o 1 6 2 3350.42 3280.93 94.80 o 2 6 2 390.68 387.67 18.20 o 3 6 2 1968.75 2164.65 56.27 o 4 6 2 3020.11 2991.38 74.82 o 5 6 2 74.03 71.18 8.15 o 6 6 2 1868.09 1848.34 50.44 o -6 7 2 3812.72 3802.05 106.30 o -5 7 2 99.31 111.31 9.10 o -4 7 2 343.01 327.87 12.77 o -3 7 2 493.43 529.14 18.87 o -2 7 2 1710.36 1640.99 44.57 o -1 7 2 787.13 879.48 27.20 o 0 7 2 58.76 79.20 8.42 o 1 7 2 698.64 734.76 26.79 o 2 7 2 1734.41 1654.10 51.71 o 3 7 2 560.42 584.37 36.87 o 4 7 2 341.32 322.90 13.79 o 5 7 2 97.48 104.11 9.70 o 6 7 2 3651.60 3713.15 99.54 o 7 7 2 36.08 16.64 11.57 o -7 8 2 306.53 305.82 20.29 o -6 8 2 33.25 31.23 14.63 o -5 8 2 158.07 149.59 16.73 o -4 8 2 519.20 517.05 25.81 o -3 8 2 355.73 355.15 23.45 o -2 8 2 2089.29 2093.94 66.17 o -1 8 2 2102.11 2141.22 71.01 o 0 8 2 25.90 30.05 13.88 o 1 8 2 2006.64 1994.37 70.74 o 2 8 2 2061.26 2138.33 61.31 o 3 8 2 356.13 414.30 60.55 o 4 8 2 533.29 517.42 19.17 o 5 8 2 194.20 185.86 12.63 o 6 8 2 40.50 32.39 11.40 o 7 8 2 335.44 296.81 20.26 o 8 8 2 0.74 3.90 19.64 o -8 9 2 295.11 237.06 25.78 o -7 9 2 20.21 9.74 17.96 o -6 9 2 213.73 182.41 25.26 o -5 9 2 670.81 608.85 31.47 o -4 9 2 1510.35 1461.48 69.00 o -3 9 2 365.53 401.87 30.66 o -2 9 2 10.00 13.75 14.18 o -1 9 2 605.11 595.65 33.25 o 0 9 2 27.39 28.39 13.53 o 1 9 2 586.79 579.39 28.82 o 2 9 2 9.84 6.40 12.03 o 3 9 2 358.64 377.96 23.23 o 4 9 2 1519.88 1516.53 53.80 o 5 9 2 666.60 630.99 27.52 o 6 9 2 183.74 179.57 18.16 o 7 9 2 13.49 25.03 27.46 o 8 9 2 291.76 271.86 37.05 o -7 10 2 59.54 63.19 23.93 o -6 10 2 149.60 144.38 31.12 o -5 10 2 252.64 251.22 28.73 o -4 10 2 105.56 85.61 19.33 o -3 10 2 309.20 305.18 35.07 o -2 10 2 193.87 138.52 19.11 o -1 10 2 251.16 260.52 25.06 o 0 10 2 1171.62 1134.58 47.96 o 1 10 2 237.48 214.17 20.83 o 2 10 2 194.62 203.78 21.35 o 3 10 2 307.14 277.24 31.78 o 4 10 2 116.22 117.04 19.95 o 5 10 2 246.53 264.68 22.58 o 6 10 2 129.44 157.92 23.11 o 7 10 2 54.21 55.28 33.70 o -6 11 2 117.95 146.91 52.06 o -5 11 2 654.99 638.18 36.25 o -4 11 2 50.83 39.37 22.07 o -3 11 2 271.88 305.82 24.51 o -2 11 2 690.18 714.84 35.56 o -1 11 2 982.99 918.65 44.01 o 0 11 2 40.50 32.52 21.39 o 1 11 2 1002.24 1019.74 70.57 o 2 11 2 706.30 694.52 36.47 o 3 11 2 274.58 310.92 24.80 o 4 11 2 56.57 49.80 20.71 o 5 11 2 621.50 618.92 48.39 o 6 11 2 103.73 68.98 29.79 o -4 12 2 17.45 14.82 24.94 o -3 12 2 81.45 69.82 23.60 o -2 12 2 67.08 94.39 23.48 o -1 12 2 171.96 152.21 23.95 o 0 12 2 807.06 913.93 44.30 o 1 12 2 201.41 177.83 24.64 o 2 12 2 92.59 115.55 25.03 o 3 12 2 64.80 68.93 25.20 o 4 12 2 15.02 0.00 24.55 o 0 1 3 582.26 639.31 20.36 o 1 1 3 35354.27 35327.34 818.90 o -1 2 3 1912.56 1920.69 43.56 o 0 2 3 3404.37 3201.62 96.78 o 1 2 3 1718.65 1746.74 48.67 o 2 2 3 56175.38 58113.88 1413.71 o -2 3 3 7158.33 7317.79 187.12 o -1 3 3 8076.01 8367.60 191.36 o 0 3 3 449.55 488.16 14.76 o 1 3 3 7643.95 7981.40 247.36 o 2 3 3 7066.62 7110.59 176.70 o 3 3 3 1963.11 1958.99 48.73 o -3 4 3 3278.27 3613.41 85.03 o -2 4 3 6006.12 5755.95 125.50 o -1 4 3 320.41 279.51 11.08 o 0 4 3 7782.09 7414.28 206.75 o 1 4 3 308.83 270.23 11.27 o 2 4 3 5714.85 5478.95 146.74 o 3 4 3 3269.39 3654.06 89.72 o 4 4 3 13748.97 13742.47 336.09 o -4 5 3 2476.74 2564.77 65.71 o -3 5 3 1059.93 1029.20 26.44 o -2 5 3 11082.93 11233.41 249.69 o -1 5 3 164.93 161.56 7.93 o 0 5 3 3697.96 3407.49 113.45 o 1 5 3 131.28 126.67 12.37 o 2 5 3 11007.36 11297.97 312.73 o 3 5 3 1162.94 1143.53 33.18 o 4 5 3 2588.60 2708.00 65.90 o 5 5 3 55.02 36.41 8.89 o -5 6 3 1519.15 1550.29 38.11 o -4 6 3 1806.75 1808.23 46.63 o -3 6 3 6475.73 6298.76 157.36 o -2 6 3 15.08 13.32 5.30 o -1 6 3 2134.98 2217.68 63.74 o 0 6 3 3571.87 3409.51 103.94 o 1 6 3 2198.66 2275.02 75.25 o 2 6 3 12.87 20.95 6.27 o 3 6 3 6624.62 6515.72 167.68 o 4 6 3 1820.34 1846.23 46.51 o 5 6 3 1345.75 1376.05 37.94 o 6 6 3 366.00 377.46 17.00 o -6 7 3 122.66 146.64 11.80 o -5 7 3 1353.04 1395.26 38.56 o -4 7 3 331.90 324.56 13.13 o -3 7 3 80.81 68.57 9.04 o -2 7 3 6553.22 6542.40 178.36 o -1 7 3 1355.40 1438.12 50.14 o 0 7 3 9725.20 9838.11 324.75 o 1 7 3 1388.77 1434.04 50.39 o 2 7 3 6250.50 6195.30 177.58 o 3 7 3 69.14 74.13 25.44 o 4 7 3 351.82 347.09 14.15 o 5 7 3 1347.00 1360.15 38.58 o 6 7 3 135.99 153.26 11.17 o 7 7 3 164.60 100.72 13.26 o -7 8 3 174.56 174.94 18.34 o -6 8 3 59.00 71.01 14.83 o -5 8 3 3641.38 3618.53 123.97 o -4 8 3 109.21 88.12 15.77 o -3 8 3 1718.89 1746.37 67.57 o -2 8 3 874.02 872.23 29.36 o -1 8 3 1764.63 1852.31 65.91 o 0 8 3 978.27 1021.67 37.52 o 1 8 3 1890.30 1964.20 65.99 o 2 8 3 879.73 862.99 38.96 o 3 8 3 1653.81 1730.71 74.92 o 4 8 3 115.07 98.91 13.82 o 5 8 3 3822.54 3718.49 104.44 o 6 8 3 97.02 67.16 11.52 o 7 8 3 189.53 230.70 16.58 o 8 8 3 138.75 118.55 19.32 o -8 9 3 386.48 425.13 28.34 o -7 9 3 302.24 278.94 22.33 o -6 9 3 23.43 22.75 16.29 o -5 9 3 926.83 879.48 38.68 o -4 9 3 123.15 134.84 17.18 o -3 9 3 1975.19 1981.89 77.28 o -2 9 3 451.32 439.81 21.15 o -1 9 3 300.69 309.87 21.59 o 0 9 3 1599.60 1695.77 66.92 o 1 9 3 413.15 463.02 23.04 o 2 9 3 447.07 449.56 25.40 o 3 9 3 1937.40 1945.76 68.62 o 4 9 3 118.73 119.19 15.35 o 5 9 3 913.11 813.03 30.94 o 6 9 3 45.63 58.95 15.38 o 7 9 3 336.90 327.17 24.58 o 8 9 3 347.77 321.15 43.22 o -7 10 3 244.81 257.03 26.79 o -6 10 3 28.77 13.33 20.74 o -5 10 3 47.50 37.34 19.65 o -4 10 3 512.14 510.97 30.91 o -3 10 3 512.72 560.14 34.67 o -2 10 3 819.19 772.66 39.45 o -1 10 3 883.68 912.53 55.58 o 0 10 3 1300.88 1424.05 58.34 o 1 10 3 812.94 852.55 38.89 o 2 10 3 949.41 966.95 35.70 o 3 10 3 566.34 551.09 29.81 o 4 10 3 475.60 408.20 36.04 o 5 10 3 41.76 20.23 19.93 o 6 10 3 28.90 32.70 24.76 o 7 10 3 263.60 279.50 37.15 o -6 11 3 279.89 326.02 28.53 o -5 11 3 179.44 215.13 24.95 o -4 11 3 34.67 34.83 21.56 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