#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/38/2233860.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_2233860_Fobs loop_ _publ_author_name 'Zeng, Ling' _publ_section_title ; (Acetato-\kO)diaqua[2-(1H-benzotriazol-1-yl)acetato-\kO](1,10-phenanthroline-\k^2^N,N')manganese(II) dihydrate ; _journal_coeditor_code HB6645 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m329 _journal_volume 68 _journal_year 2012 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 6.8770 _cell_length_b 17.3833 _cell_length_c 20.0334 _exptl_crystal_F_000 1124.00 _reflns_d_resolution_high 0.8395 _[local]_cod_data_source_file hb6645Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 364.15 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' 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 132607.80 127895.93 2471.15 o 4 0 0 21091.94 21326.48 419.37 o 6 0 0 10100.14 9967.23 342.47 o 8 0 0 249.65 264.25 33.36 o 1 1 0 14.20 3.61 3.27 o 2 1 0 0.20 2.54 1.93 o 3 1 0 191.04 226.62 6.95 o 4 1 0 2255.02 2224.04 36.18 o 5 1 0 208.28 219.44 8.97 o 6 1 0 266.07 259.38 14.18 o 7 1 0 20.94 16.03 10.88 o 8 1 0 0.65 4.98 17.32 o 0 2 0 8883.87 9051.24 304.05 o 1 2 0 48875.35 47691.23 919.59 o 2 2 0 2566.93 2430.19 63.70 o 3 2 0 16890.92 16984.72 258.62 o 4 2 0 2981.73 2960.31 46.40 o 5 2 0 2062.95 2116.17 36.06 o 6 2 0 511.86 507.02 21.72 o 7 2 0 910.43 908.62 32.54 o 8 2 0 130.15 99.42 17.23 o 1 3 0 1.35 8.56 1.91 o 2 3 0 6537.06 6685.82 103.02 o 3 3 0 2678.24 2808.86 47.10 o 4 3 0 934.97 874.04 19.00 o 5 3 0 286.58 260.24 9.19 o 6 3 0 399.14 415.71 19.74 o 7 3 0 1.81 -2.05 7.33 o 8 3 0 121.12 85.95 23.09 o 0 4 0 978.98 1016.54 27.17 o 1 4 0 9087.08 9408.73 184.92 o 2 4 0 4211.08 4363.52 77.27 o 3 4 0 3680.09 3751.76 60.64 o 4 4 0 246.32 231.26 8.60 o 5 4 0 1169.78 1080.95 42.15 o 6 4 0 776.76 818.68 32.72 o 7 4 0 439.64 469.76 28.99 o 8 4 0 10.97 9.62 10.88 o 1 5 0 1653.17 1755.73 38.50 o 2 5 0 841.42 918.69 19.61 o 3 5 0 1069.36 1114.03 20.83 o 4 5 0 3933.67 3868.69 65.32 o 5 5 0 67.74 57.31 6.94 o 6 5 0 1496.30 1558.36 56.24 o 7 5 0 11.73 10.26 9.98 o 0 6 0 8133.04 7795.28 155.47 o 1 6 0 132.55 146.37 6.89 o 2 6 0 1738.09 1780.64 34.72 o 3 6 0 1540.88 1410.05 29.74 o 4 6 0 1073.39 1103.37 23.47 o 5 6 0 1.32 -2.64 4.42 o 6 6 0 894.72 935.18 54.52 o 7 6 0 95.52 87.64 15.85 o 1 7 0 6560.24 6663.19 115.43 o 2 7 0 229.70 249.57 11.11 o 3 7 0 5.02 1.93 2.89 o 4 7 0 2939.59 3009.70 60.01 o 5 7 0 674.33 639.28 24.68 o 6 7 0 0.07 1.37 6.58 o 7 7 0 107.26 99.42 16.62 o 0 8 0 5424.91 5537.44 112.78 o 1 8 0 1854.92 2067.65 34.65 o 2 8 0 5354.85 5372.26 95.36 o 3 8 0 1031.06 1062.47 25.86 o 4 8 0 2743.83 2787.89 56.79 o 5 8 0 217.27 209.15 15.74 o 6 8 0 652.17 654.53 27.13 o 7 8 0 93.98 111.55 17.67 o 1 9 0 88.99 88.05 4.37 o 2 9 0 398.28 377.19 15.11 o 3 9 0 29.30 27.65 5.10 o 4 9 0 174.05 160.55 9.99 o 5 9 0 287.85 281.11 17.21 o 6 9 0 80.74 76.06 11.80 o 7 9 0 2.93 1.05 15.39 o 0 10 0 2001.69 1917.63 37.41 o 1 10 0 146.80 127.28 5.39 o 2 10 0 273.80 277.49 15.55 o 3 10 0 4303.10 4178.12 79.81 o 4 10 0 375.41 366.35 15.19 o 5 10 0 429.72 422.08 20.98 o 6 10 0 243.29 232.06 23.01 o 7 10 0 140.24 135.32 22.45 o 1 11 0 540.15 535.39 13.60 o 2 11 0 221.05 216.72 10.45 o 3 11 0 656.06 648.91 24.26 o 4 11 0 406.58 378.02 18.15 o 5 11 0 510.72 515.07 40.36 o 6 11 0 94.92 95.68 12.98 o 0 12 0 48.33 55.33 9.62 o 1 12 0 1349.39 1264.56 34.81 o 2 12 0 1137.95 1090.49 32.22 o 3 12 0 911.44 926.41 25.42 o 4 12 0 977.78 1034.00 28.47 o 5 12 0 236.59 265.58 17.88 o 6 12 0 72.81 62.70 11.49 o 1 13 0 39.94 43.73 5.09 o 2 13 0 0.24 -0.80 3.85 o 3 13 0 149.08 124.43 9.68 o 4 13 0 227.67 221.81 12.88 o 5 13 0 608.56 621.50 27.22 o 6 13 0 14.57 16.32 9.24 o 0 14 0 140.03 135.98 19.24 o 1 14 0 305.40 287.43 15.26 o 2 14 0 114.56 92.20 8.19 o 3 14 0 1532.68 1583.31 38.24 o 4 14 0 21.57 24.68 7.01 o 5 14 0 0.91 8.13 8.36 o 6 14 0 1.14 8.59 9.24 o 1 15 0 275.20 278.70 16.26 o 2 15 0 57.84 62.31 9.57 o 3 15 0 179.56 166.93 11.57 o 4 15 0 1.34 4.83 6.03 o 5 15 0 191.68 182.27 16.79 o 0 16 0 810.09 805.58 51.32 o 1 16 0 620.81 582.33 27.80 o 2 16 0 700.57 727.19 28.13 o 3 16 0 857.81 796.66 25.33 o 4 16 0 188.13 194.51 22.56 o 5 16 0 12.59 7.54 8.00 o 1 17 0 193.69 171.78 18.08 o 2 17 0 115.75 130.70 13.57 o 3 17 0 125.91 124.24 13.95 o 4 17 0 0.69 1.85 6.80 o 0 18 0 120.49 97.49 21.81 o 1 18 0 1383.95 1451.64 55.31 o 2 18 0 75.44 79.90 17.62 o 3 18 0 265.04 293.87 21.19 o 4 18 0 31.18 15.99 11.69 o 1 19 0 27.69 41.69 12.70 o 2 19 0 209.62 203.76 20.81 o 3 19 0 39.58 22.19 9.31 o 0 20 0 137.69 129.56 26.94 o 1 20 0 274.49 277.29 24.93 o 2 20 0 235.05 259.16 24.49 o 1 0 1 11451.96 11644.82 196.76 o 2 0 1 1416.04 1392.01 27.05 o 3 0 1 13587.40 14072.85 240.36 o 4 0 1 1741.27 1866.84 31.37 o 5 0 1 292.28 256.09 10.03 o 6 0 1 1063.95 953.74 27.19 o 7 0 1 724.33 770.49 37.16 o 8 0 1 534.83 393.47 28.08 o -8 1 1 161.78 119.04 23.09 o -7 1 1 307.54 358.80 28.87 o -6 1 1 1115.97 1060.37 34.80 o -5 1 1 573.80 621.00 14.75 o -4 1 1 4903.64 5245.36 77.84 o -3 1 1 4983.26 5203.45 82.83 o -2 1 1 8553.33 8969.78 155.38 o -1 1 1 4027.68 4117.66 72.97 o 1 1 1 4200.18 4363.77 84.19 o 2 1 1 8627.78 9153.13 138.72 o 3 1 1 4904.61 5215.66 92.34 o 4 1 1 5043.83 5287.15 84.34 o 5 1 1 553.86 573.80 16.12 o 6 1 1 1179.18 1223.02 30.72 o 7 1 1 317.05 341.87 24.49 o 8 1 1 178.89 160.58 19.49 o -8 2 1 42.33 37.20 19.24 o -7 2 1 110.28 108.18 12.29 o -6 2 1 216.31 228.02 14.78 o -5 2 1 86.90 96.00 6.38 o -4 2 1 1862.17 1888.30 30.74 o -3 2 1 3952.04 3909.03 57.68 o -2 2 1 8490.46 8302.90 339.68 o -1 2 1 4275.71 4289.13 74.54 o 0 2 1 8994.85 9257.18 220.44 o 1 2 1 4286.09 4362.57 86.16 o 2 2 1 7919.25 8187.32 141.11 o 3 2 1 3909.64 3867.51 70.70 o 4 2 1 1662.58 1731.00 36.76 o 5 2 1 98.37 97.39 6.96 o 6 2 1 173.84 167.82 18.80 o 7 2 1 124.91 123.88 13.03 o 8 2 1 34.74 37.47 13.13 o -8 3 1 2.79 -15.39 10.26 o -7 3 1 453.21 459.11 22.46 o -6 3 1 209.92 208.81 14.48 o -5 3 1 10.01 19.06 4.23 o -4 3 1 818.06 831.56 18.39 o -3 3 1 3283.58 3301.50 54.43 o -2 3 1 2579.24 2671.77 42.75 o -1 3 1 6163.43 6282.44 108.71 o 0 3 1 146.72 149.51 6.35 o 1 3 1 6233.18 6388.18 108.56 o 2 3 1 2494.64 2557.14 60.76 o 3 3 1 3247.34 3338.65 60.89 o 4 3 1 821.50 861.46 18.74 o 5 3 1 5.61 6.37 3.21 o 6 3 1 168.30 153.86 18.13 o 7 3 1 460.39 467.52 22.94 o 8 3 1 1.04 -7.70 14.11 o -8 4 1 146.72 117.54 17.67 o -7 4 1 289.78 289.16 23.12 o -6 4 1 1179.50 1164.70 34.96 o -5 4 1 28.76 10.37 5.93 o -4 4 1 2530.81 2388.47 61.11 o -3 4 1 423.61 444.98 9.96 o -2 4 1 4699.70 4708.23 73.51 o -1 4 1 370.85 366.03 9.45 o 0 4 1 5636.94 5113.26 101.22 o 1 4 1 362.36 371.62 9.01 o 2 4 1 4568.63 4578.86 82.25 o 3 4 1 435.77 482.18 11.12 o 4 4 1 2410.88 2369.36 46.56 o 5 4 1 40.68 39.15 5.83 o 6 4 1 1078.14 993.56 49.05 o 7 4 1 267.40 284.74 37.84 o 8 4 1 129.38 114.56 17.67 o -7 5 1 444.35 392.23 27.17 o -6 5 1 423.58 484.55 28.12 o -5 5 1 477.94 486.57 16.45 o -4 5 1 627.88 610.03 15.13 o -3 5 1 298.49 283.55 8.52 o -2 5 1 75.25 85.31 4.30 o -1 5 1 437.44 467.37 11.52 o 0 5 1 137.90 130.36 3.92 o 1 5 1 429.08 465.32 11.09 o 2 5 1 97.12 111.77 5.31 o 3 5 1 251.78 240.10 7.36 o 4 5 1 575.49 561.57 16.71 o 5 5 1 407.67 388.06 15.24 o 6 5 1 420.74 443.66 26.75 o 7 5 1 402.74 407.51 27.21 o -7 6 1 167.74 177.64 19.49 o -6 6 1 30.13 22.66 9.49 o -5 6 1 683.91 659.74 57.72 o -4 6 1 404.36 420.72 15.90 o -3 6 1 1978.24 1929.54 34.63 o -2 6 1 2899.38 2900.11 47.51 o -1 6 1 4704.85 4604.65 85.30 o 0 6 1 166.57 147.39 4.50 o 1 6 1 4960.32 5002.30 75.36 o 2 6 1 2823.86 2850.74 53.35 o 3 6 1 1952.67 1925.24 38.89 o 4 6 1 365.95 370.33 13.42 o 5 6 1 630.87 632.15 17.79 o 6 6 1 24.01 36.59 9.12 o 7 6 1 158.57 172.93 32.07 o -7 7 1 119.16 102.86 16.33 o -6 7 1 451.84 436.63 41.69 o -5 7 1 349.93 364.82 17.98 o -4 7 1 27.79 23.22 6.30 o -3 7 1 2606.09 2707.49 47.25 o -2 7 1 710.42 796.00 19.33 o -1 7 1 3797.84 3886.64 69.26 o 0 7 1 412.65 386.70 12.53 o 1 7 1 3585.90 3764.61 60.66 o 2 7 1 709.80 816.92 18.63 o 3 7 1 2668.44 2803.98 53.01 o 4 7 1 18.59 17.85 5.74 o 5 7 1 338.20 326.34 16.66 o 6 7 1 416.47 401.67 20.74 o 7 7 1 108.65 95.02 16.33 o -7 8 1 166.30 147.71 34.64 o -6 8 1 125.54 120.54 22.45 o -5 8 1 946.51 968.99 32.30 o -4 8 1 80.00 74.19 7.01 o -3 8 1 4629.88 4674.66 86.37 o -2 8 1 413.25 380.47 12.31 o -1 8 1 3905.81 3880.33 70.87 o 0 8 1 3215.17 3248.43 48.14 o 1 8 1 3901.83 3908.28 73.73 o 2 8 1 371.51 362.57 10.93 o 3 8 1 4577.35 4629.39 85.09 o 4 8 1 85.33 81.48 11.95 o 5 8 1 954.18 933.87 31.83 o 6 8 1 106.59 111.40 13.17 o 7 8 1 191.25 185.91 20.81 o -7 9 1 33.94 43.57 14.75 o -6 9 1 107.99 117.94 22.45 o -5 9 1 133.46 108.49 11.99 o -4 9 1 744.94 708.79 28.14 o -3 9 1 1010.93 1016.35 25.08 o -2 9 1 1832.00 1800.57 38.95 o -1 9 1 3908.11 3969.97 71.98 o 0 9 1 4102.14 4084.99 66.30 o 1 9 1 3768.13 3867.46 62.82 o 2 9 1 1957.76 1953.57 37.69 o 3 9 1 984.13 979.55 28.59 o 4 9 1 745.93 701.53 21.66 o 5 9 1 137.55 120.87 20.02 o 6 9 1 110.29 110.54 13.66 o 7 9 1 37.12 41.80 13.13 o -7 10 1 83.13 103.88 17.16 o -6 10 1 117.21 116.58 13.33 o -5 10 1 37.35 43.14 9.48 o -4 10 1 1910.00 1909.77 42.48 o -3 10 1 1187.89 1137.75 28.64 o -2 10 1 2509.00 2449.84 60.92 o -1 10 1 394.62 429.06 13.40 o 0 10 1 894.97 872.80 14.59 o 1 10 1 401.79 441.85 10.68 o 2 10 1 2499.88 2399.36 56.03 o 3 10 1 1228.31 1212.35 33.04 o 4 10 1 1904.24 1880.53 47.94 o 5 10 1 31.29 30.71 8.37 o 6 10 1 110.23 102.52 13.07 o 7 10 1 90.19 75.81 15.85 o -6 11 1 148.17 142.91 14.66 o -5 11 1 120.80 115.00 12.47 o -4 11 1 420.63 413.08 16.13 o -3 11 1 307.17 344.12 13.60 o -2 11 1 1766.37 1718.14 37.63 o -1 11 1 481.56 460.94 20.68 o 0 11 1 1969.98 2024.69 29.89 o 1 11 1 470.12 470.97 21.81 o 2 11 1 1764.13 1717.00 42.91 o 3 11 1 277.49 309.69 14.98 o 4 11 1 422.93 437.71 19.07 o 5 11 1 109.23 117.02 12.81 o 6 11 1 172.47 161.10 15.41 o -6 12 1 42.36 25.23 9.63 o -5 12 1 284.43 295.40 18.94 o -4 12 1 463.73 484.20 18.40 o -3 12 1 286.39 266.27 12.76 o -2 12 1 801.94 789.27 21.77 o -1 12 1 993.72 999.81 19.50 o 0 12 1 321.35 342.69 10.01 o 1 12 1 1012.57 983.05 36.29 o 2 12 1 803.69 790.03 25.10 o 3 12 1 333.49 335.02 14.25 o 4 12 1 507.83 519.44 18.89 o 5 12 1 291.32 335.51 20.08 o 6 12 1 44.72 55.29 11.49 o -6 13 1 161.84 176.92 17.00 o -5 13 1 270.79 281.75 27.02 o -4 13 1 739.34 701.84 27.85 o -3 13 1 50.63 58.69 7.59 o -2 13 1 233.88 235.46 12.22 o -1 13 1 264.73 251.73 8.57 o 0 13 1 346.54 374.78 16.19 o 1 13 1 240.76 230.19 19.24 o 2 13 1 226.29 229.82 11.46 o 3 13 1 64.87 71.92 8.13 o 4 13 1 814.07 795.51 24.37 o 5 13 1 269.50 266.03 18.63 o 6 13 1 188.19 206.80 23.34 o -6 14 1 354.01 357.46 22.89 o -5 14 1 275.89 260.02 22.29 o -4 14 1 425.92 440.19 33.21 o -3 14 1 470.73 437.24 17.37 o -2 14 1 291.27 286.20 16.12 o -1 14 1 286.21 315.57 16.47 o 0 14 1 101.31 95.13 8.08 o 1 14 1 349.10 390.28 17.52 o 2 14 1 283.54 314.50 16.50 o 3 14 1 522.67 533.60 19.06 o 4 14 1 398.35 429.34 18.06 o 5 14 1 324.04 351.56 21.00 o 6 14 1 352.70 354.72 39.47 o -5 15 1 78.35 54.34 15.23 o -4 15 1 217.70 200.33 16.98 o -3 15 1 104.35 104.78 9.90 o -2 15 1 250.04 272.68 16.04 o -1 15 1 249.76 260.84 15.30 o 0 15 1 353.52 400.56 23.12 o 1 15 1 213.93 214.11 14.55 o 2 15 1 227.09 231.07 15.79 o 3 15 1 118.01 111.06 10.23 o 4 15 1 196.21 195.62 13.01 o 5 15 1 102.65 78.88 12.24 o -5 16 1 261.53 241.89 18.82 o -4 16 1 185.80 207.76 16.39 o -3 16 1 356.39 395.55 26.72 o -2 16 1 368.34 399.84 26.21 o -1 16 1 1003.86 1048.36 33.80 o 0 16 1 781.14 743.24 34.01 o 1 16 1 1023.68 1049.15 34.06 o 2 16 1 366.17 381.28 20.18 o 3 16 1 355.47 377.05 21.75 o 4 16 1 192.09 186.82 13.16 o 5 16 1 264.42 228.66 18.26 o -4 17 1 123.48 116.42 21.81 o -3 17 1 114.25 114.07 13.88 o -2 17 1 257.91 269.12 33.62 o -1 17 1 115.74 139.43 16.76 o 0 17 1 96.69 122.83 16.25 o 1 17 1 105.17 110.52 15.85 o 2 17 1 244.81 237.26 17.00 o 3 17 1 109.32 89.71 12.33 o 4 17 1 131.76 150.53 12.80 o -4 18 1 215.81 248.71 28.22 o -3 18 1 39.18 40.50 12.22 o -2 18 1 667.73 742.54 33.22 o -1 18 1 0.72 -0.61 11.54 o 0 18 1 441.72 423.82 27.66 o 1 18 1 0.95 -5.54 14.75 o 2 18 1 659.41 712.45 29.30 o 3 18 1 34.08 35.53 10.05 o 4 18 1 224.49 239.38 39.77 o -3 19 1 55.23 53.96 11.72 o -2 19 1 97.80 106.33 16.76 o -1 19 1 63.50 83.81 20.52 o 0 19 1 77.69 70.33 14.43 o 1 19 1 55.52 56.44 14.51 o 2 19 1 85.60 86.99 16.25 o 3 19 1 46.67 39.36 10.50 o -2 20 1 103.14 94.26 17.67 o -1 20 1 283.04 345.90 42.33 o 0 20 1 208.32 198.74 22.21 o 1 20 1 282.07 310.70 25.84 o 2 20 1 112.66 115.00 18.45 o 0 0 2 7358.82 6885.96 233.49 o 1 0 2 435.70 467.23 10.09 o 2 0 2 64961.31 66806.77 999.65 o 3 0 2 1258.10 1269.86 23.68 o 4 0 2 5464.09 5878.82 105.63 o 5 0 2 112.38 127.98 7.73 o 6 0 2 141.04 159.21 11.18 o 7 0 2 141.61 134.03 29.51 o 8 0 2 79.87 85.68 16.25 o -8 1 2 193.84 167.31 19.49 o -7 1 2 195.19 162.63 17.67 o -6 1 2 669.73 687.16 25.84 o -5 1 2 559.90 561.14 15.56 o -4 1 2 244.81 248.70 10.79 o -3 1 2 1190.29 1128.66 21.27 o -2 1 2 17505.05 18068.60 281.12 o -1 1 2 388.26 410.37 11.11 o 0 1 2 3448.10 3631.53 71.85 o 1 1 2 423.02 428.39 9.28 o 2 1 2 18732.23 19296.62 314.95 o 3 1 2 1119.03 1057.67 20.80 o 4 1 2 316.76 337.20 10.28 o 5 1 2 517.11 539.62 17.42 o 6 1 2 680.96 683.93 22.06 o 7 1 2 178.79 154.06 27.58 o 8 1 2 226.09 221.07 46.82 o -8 2 2 120.41 118.02 25.66 o -7 2 2 107.21 96.25 12.33 o -6 2 2 670.19 660.89 25.86 o -5 2 2 126.58 116.01 7.62 o -4 2 2 157.50 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