#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/84/2228408.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2228408_Fobs loop_ _publ_author_name 'Ni, Lei' 'Zhao, Ji-Li' 'Wei, Hong' _publ_section_title ; Aqua(4-nitrophthalato-\kO^1^)bis[2-(1H-pyrazol-3-yl-\kN^2^)pyridine-\kN]manganese(II) hemihydrate ; _journal_coeditor_code IM2225 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1550 _journal_volume 66 _journal_year 2010 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 96.275 _cell_angle_beta 112.485 _cell_angle_gamma 96.902 _cell_length_a 10.5996 _cell_length_b 11.2654 _cell_length_c 11.9493 _exptl_crystal_F_000 596.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file im2225Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 211 in P -1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 169.45 _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' 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 4454.13 3822.91 107.57 o 2 0 0 195.98 214.92 2.71 o 3 0 0 2130.08 2057.41 23.93 o 4 0 0 315.02 320.66 4.10 o 5 0 0 713.23 685.52 8.39 o 6 0 0 64.85 81.16 1.60 o 7 0 0 454.21 450.88 5.85 o 8 0 0 31.34 33.33 1.21 o 9 0 0 12.63 12.22 2.33 o 10 0 0 1.73 3.54 1.35 o 11 0 0 0.17 -0.98 1.41 o -11 1 0 15.95 17.23 2.10 o -10 1 0 36.01 39.72 1.52 o -9 1 0 28.35 28.73 1.26 o -8 1 0 385.94 383.25 5.86 o -7 1 0 228.02 233.50 3.46 o -6 1 0 2058.14 2205.52 25.07 o -5 1 0 758.71 732.31 8.72 o -4 1 0 1480.61 1397.76 19.91 o -3 1 0 38.44 41.89 1.01 o -2 1 0 3141.78 3115.20 57.62 o -1 1 0 3420.93 2975.23 150.69 o 0 1 0 26.12 6.37 0.57 o 1 1 0 15.29 4.28 0.44 o 2 1 0 2343.21 2333.31 27.02 o 3 1 0 405.59 441.45 5.43 o 4 1 0 16.97 18.09 0.67 o 5 1 0 1009.00 1050.59 12.61 o 6 1 0 289.61 300.18 3.52 o 7 1 0 212.98 194.23 2.96 o 8 1 0 137.43 151.25 2.63 o 9 1 0 121.52 118.59 4.25 o 10 1 0 177.37 158.19 5.31 o 11 1 0 57.27 57.76 3.31 o -11 2 0 61.99 64.16 2.00 o -10 2 0 6.94 5.57 0.90 o -9 2 0 13.32 12.93 0.96 o -8 2 0 94.28 101.01 2.08 o -7 2 0 64.73 65.16 1.55 o -6 2 0 15.71 12.85 0.89 o -5 2 0 43.29 44.69 1.41 o -4 2 0 2.22 1.31 0.57 o -3 2 0 112.88 119.57 1.72 o -2 2 0 4.95 2.59 0.46 o -1 2 0 137.76 160.16 3.60 o 0 2 0 5509.89 4886.72 70.41 o 1 2 0 1946.94 2055.20 39.45 o 2 2 0 1.76 3.40 0.40 o 3 2 0 293.27 300.63 3.92 o 4 2 0 3.85 3.87 0.50 o 5 2 0 2671.26 2881.09 33.54 o 6 2 0 302.05 299.93 4.41 o 7 2 0 497.93 516.93 8.22 o 8 2 0 266.80 265.31 7.09 o 9 2 0 174.72 173.46 5.48 o 10 2 0 20.39 18.55 2.10 o -11 3 0 13.85 13.45 1.19 o -10 3 0 16.34 17.61 1.16 o -9 3 0 56.89 59.91 1.73 o -8 3 0 277.66 264.68 4.01 o -7 3 0 59.04 44.37 2.13 o -6 3 0 336.82 324.47 4.42 o -5 3 0 23.41 14.63 0.73 o -4 3 0 6.89 19.87 0.73 o -3 3 0 2193.98 2390.21 27.78 o -2 3 0 3747.22 3938.29 56.06 o -1 3 0 24798.83 14883.47 293.61 o 0 3 0 781.69 720.95 10.67 o 1 3 0 1.44 0.61 0.57 o 2 3 0 454.66 507.01 6.57 o 3 3 0 2131.38 2292.28 26.72 o 4 3 0 47.74 47.34 1.09 o 5 3 0 551.71 625.32 6.76 o 6 3 0 102.59 107.19 2.07 o 7 3 0 79.34 79.12 3.09 o 8 3 0 8.80 8.11 1.37 o 9 3 0 88.53 75.48 3.47 o 10 3 0 0.37 0.33 1.37 o -11 4 0 117.30 121.94 2.78 o -10 4 0 0.26 0.32 0.70 o -9 4 0 60.22 52.46 1.66 o -8 4 0 176.51 183.83 3.15 o -7 4 0 222.62 226.93 3.50 o -6 4 0 53.59 51.51 1.35 o -5 4 0 188.45 199.83 2.53 o -4 4 0 290.61 331.81 4.42 o -3 4 0 859.99 863.21 31.22 o -2 4 0 390.70 452.45 9.71 o -1 4 0 19.64 15.21 0.81 o 0 4 0 323.86 313.29 12.94 o 1 4 0 1.27 8.99 1.07 o 2 4 0 910.36 975.61 11.70 o 3 4 0 1724.43 1637.46 16.58 o 4 4 0 1073.47 1117.57 11.57 o 5 4 0 52.96 68.63 1.63 o 6 4 0 4.53 3.27 0.65 o 7 4 0 122.95 125.30 4.23 o 8 4 0 151.39 135.10 4.68 o 9 4 0 90.38 84.76 3.80 o 10 4 0 1.93 1.08 1.43 o -11 5 0 0.63 -0.81 0.86 o -10 5 0 0.77 -0.34 0.82 o -9 5 0 60.55 54.41 1.73 o -8 5 0 287.50 297.57 4.46 o -7 5 0 109.90 105.23 2.16 o -6 5 0 493.72 486.83 6.35 o -5 5 0 1236.17 1209.21 12.44 o -4 5 0 520.85 480.15 5.29 o -3 5 0 622.09 590.98 7.32 o -2 5 0 4706.32 4652.96 94.25 o -1 5 0 5081.58 5106.52 58.92 o 0 5 0 1275.27 1358.02 17.36 o 1 5 0 257.66 241.81 3.37 o 2 5 0 1826.25 1811.52 18.33 o 3 5 0 273.16 257.06 3.95 o 4 5 0 132.13 134.04 2.51 o 5 5 0 34.76 27.47 1.20 o 6 5 0 14.97 15.03 1.01 o 7 5 0 0.66 0.31 1.14 o 8 5 0 22.01 20.47 2.08 o 9 5 0 37.60 32.12 2.62 o -11 6 0 28.71 32.40 1.63 o -10 6 0 12.26 14.97 2.14 o -9 6 0 147.61 147.27 2.89 o -8 6 0 160.89 159.55 3.08 o -7 6 0 14.49 11.13 0.85 o -6 6 0 29.41 24.09 1.06 o -5 6 0 91.82 101.09 1.93 o -4 6 0 1030.46 1007.30 12.15 o -3 6 0 20.29 24.07 1.08 o -2 6 0 1943.51 1963.50 19.86 o -1 6 0 73.73 52.48 1.46 o 0 6 0 1396.56 1392.24 14.29 o 1 6 0 105.42 98.75 1.78 o 2 6 0 408.91 400.16 6.36 o 3 6 0 498.38 459.65 6.34 o 4 6 0 920.95 978.50 12.32 o 5 6 0 171.12 152.92 2.96 o 6 6 0 119.69 108.60 2.48 o 7 6 0 18.21 22.76 2.13 o 8 6 0 380.10 349.33 9.46 o 9 6 0 81.07 88.41 4.19 o -10 7 0 49.11 42.21 1.77 o -9 7 0 102.77 107.07 2.73 o -8 7 0 20.12 20.61 1.13 o -7 7 0 16.75 20.31 1.25 o -6 7 0 399.17 385.94 5.35 o -5 7 0 65.39 66.27 2.01 o -4 7 0 182.24 189.57 2.65 o -3 7 0 36.60 27.60 0.85 o -2 7 0 45.95 36.88 1.23 o -1 7 0 338.01 258.50 3.29 o 0 7 0 610.01 667.96 7.32 o 1 7 0 677.32 686.09 8.94 o 2 7 0 307.04 258.39 5.93 o 3 7 0 1109.34 1168.39 14.55 o 4 7 0 574.94 539.06 7.52 o 5 7 0 75.96 84.54 2.23 o 6 7 0 4.58 5.30 0.97 o 7 7 0 147.50 132.93 3.04 o 8 7 0 61.39 70.09 3.80 o -10 8 0 89.19 99.03 2.52 o -9 8 0 275.17 267.17 4.42 o -8 8 0 109.67 121.54 3.40 o -7 8 0 13.61 14.08 1.13 o -6 8 0 67.81 60.38 2.04 o -5 8 0 240.15 264.77 4.88 o -4 8 0 193.42 170.23 2.23 o -3 8 0 351.44 365.26 4.49 o -2 8 0 240.20 223.52 2.64 o -1 8 0 2.69 1.00 0.48 o 0 8 0 20.69 14.70 1.06 o 1 8 0 14.78 4.36 0.77 o 2 8 0 29.71 45.72 2.07 o 3 8 0 0.53 1.87 0.76 o 4 8 0 66.08 62.75 1.95 o 5 8 0 7.02 6.72 1.04 o 6 8 0 49.59 49.66 1.94 o 7 8 0 70.09 72.07 2.34 o -9 9 0 8.15 10.64 1.46 o -8 9 0 2.82 1.87 1.01 o -7 9 0 40.96 47.89 2.12 o -6 9 0 194.82 171.77 3.84 o -5 9 0 139.56 156.03 3.48 o -4 9 0 12.29 8.87 0.76 o -3 9 0 23.96 20.57 0.94 o -2 9 0 10.53 6.92 0.83 o -1 9 0 140.63 137.84 3.15 o 0 9 0 45.95 53.43 2.67 o 1 9 0 357.96 344.45 7.03 o 2 9 0 521.83 467.58 6.88 o 3 9 0 328.85 320.21 6.69 o 4 9 0 12.69 8.81 1.10 o 5 9 0 27.56 28.51 1.60 o 6 9 0 3.00 -0.88 2.04 o 7 9 0 35.49 34.58 2.46 o -9 10 0 98.80 100.12 4.50 o -8 10 0 89.12 104.93 3.22 o -7 10 0 27.93 29.32 1.85 o -6 10 0 111.85 119.89 3.19 o -5 10 0 379.07 408.23 7.04 o -4 10 0 313.75 281.89 3.89 o -3 10 0 13.93 23.29 1.73 o -2 10 0 174.10 147.83 4.00 o -1 10 0 221.08 197.64 4.81 o 0 10 0 12.46 13.92 1.55 o 1 10 0 1.09 2.54 1.20 o 2 10 0 29.45 30.74 2.11 o 3 10 0 0.98 -0.87 1.18 o 4 10 0 2.28 1.41 1.37 o 5 10 0 0.59 -0.16 1.37 o 6 10 0 0.08 -1.37 1.38 o -8 11 0 2.34 2.94 1.17 o -7 11 0 11.70 12.35 1.42 o -6 11 0 4.34 4.21 1.09 o -5 11 0 2.34 2.26 0.98 o -4 11 0 8.19 6.79 1.70 o -3 11 0 46.11 38.00 2.34 o -2 11 0 47.98 50.28 2.56 o -1 11 0 16.17 8.20 1.52 o 0 11 0 99.39 121.37 3.87 o 1 11 0 133.16 117.44 9.51 o 2 11 0 144.73 136.87 4.48 o 3 11 0 277.29 274.14 6.53 o 4 11 0 43.36 44.74 2.79 o -6 12 0 4.92 6.42 1.63 o -4 12 0 49.38 54.29 3.68 o -3 12 0 0.72 1.74 1.26 o -2 12 0 1.72 1.47 1.26 o -1 12 0 110.68 117.41 3.98 o 0 12 0 122.96 116.05 6.37 o 1 12 0 19.27 16.10 2.72 o 2 12 0 49.52 52.19 2.93 o 3 12 0 35.56 29.55 3.39 o -3 13 0 11.51 14.08 2.22 o -2 13 0 0.09 1.01 1.64 o -1 13 0 25.32 25.50 4.83 o 0 13 0 9.27 6.07 2.35 o -1 -13 1 54.73 57.21 4.39 o 0 -13 1 9.32 8.97 1.71 o 1 -13 1 11.65 13.11 1.86 o 2 -13 1 63.59 63.10 3.13 o 3 -13 1 2.59 1.69 1.89 o -3 -12 1 50.80 58.98 3.29 o -2 -12 1 100.12 92.35 7.47 o -1 -12 1 47.47 48.17 3.15 o 0 -12 1 1.59 -0.32 1.22 o 1 -12 1 0.41 1.34 1.31 o 2 -12 1 1.83 4.49 1.38 o 3 -12 1 148.37 149.82 4.62 o 5 -12 1 8.55 13.26 1.86 o 6 -12 1 10.81 15.23 1.46 o -5 -11 1 4.51 2.84 1.88 o -4 -11 1 11.25 12.07 1.85 o -3 -11 1 97.49 91.91 3.55 o -2 -11 1 135.59 147.00 7.59 o -1 -11 1 67.19 55.92 2.64 o 0 -11 1 121.85 144.92 6.25 o 1 -11 1 154.21 133.95 4.20 o 2 -11 1 480.51 453.16 8.69 o 3 -11 1 285.74 265.91 5.92 o 4 -11 1 188.77 185.19 3.95 o 5 -11 1 197.70 207.79 4.42 o 6 -11 1 50.03 54.82 2.29 o 7 -11 1 46.11 51.39 2.36 o -6 -10 1 49.36 52.41 2.87 o -5 -10 1 17.68 21.48 2.11 o -4 -10 1 270.83 250.43 5.90 o -3 -10 1 530.91 515.75 9.68 o -2 -10 1 547.45 486.30 9.18 o -1 -10 1 425.87 404.94 7.90 o 0 -10 1 118.75 133.03 3.82 o 1 -10 1 11.36 6.75 1.28 o 2 -10 1 118.01 86.78 2.96 o 3 -10 1 83.46 78.53 1.77 o 4 -10 1 5.86 2.17 0.72 o 5 -10 1 13.31 18.01 2.20 o 6 -10 1 20.43 18.21 1.48 o 7 -10 1 19.59 20.03 1.53 o 8 -10 1 47.91 51.80 2.37 o -7 -9 1 2.12 -0.62 1.27 o -6 -9 1 8.25 4.63 1.39 o -5 -9 1 1.05 4.91 1.83 o -4 -9 1 26.73 21.14 1.83 o -3 -9 1 136.43 136.31 3.82 o -2 -9 1 186.26 185.09 4.56 o -1 -9 1 98.96 89.58 5.41 o 0 -9 1 6.62 1.20 2.00 o 1 -9 1 47.48 41.59 1.44 o 2 -9 1 973.92 963.24 18.19 o 3 -9 1 349.52 369.84 4.59 o 4 -9 1 30.03 24.63 1.02 o 5 -9 1 399.79 432.83 7.86 o 6 -9 1 142.79 131.37 4.88 o 7 -9 1 42.78 49.55 2.13 o 8 -9 1 94.32 95.64 2.99 o 9 -9 1 129.79 139.46 3.87 o -8 -8 1 93.21 103.90 4.60 o -7 -8 1 57.86 47.12 1.88 o -6 -8 1 40.68 47.10 1.84 o -5 -8 1 14.06 12.70 1.08 o -4 -8 1 7.79 9.00 1.33 o -3 -8 1 50.31 62.85 2.33 o -2 -8 1 67.59 47.56 1.57 o -1 -8 1 67.75 88.98 2.06 o 0 -8 1 320.98 293.36 6.58 o 1 -8 1 177.83 195.32 2.37 o 2 -8 1 211.63 247.42 2.86 o 3 -8 1 20.42 12.20 0.95 o 4 -8 1 16.16 22.87 0.81 o 5 -8 1 0.29 1.50 0.61 o 6 -8 1 21.82 18.19 1.05 o 7 -8 1 6.54 4.89 0.79 o 8 -8 1 121.10 126.78 3.48 o 9 -8 1 172.44 170.12 4.24 o 10 -8 1 18.32 21.25 2.62 o -9 -7 1 46.65 42.56 3.06 o -8 -7 1 12.26 9.01 1.84 o -7 -7 1 267.32 265.79 4.60 o -6 -7 1 92.37 106.28 2.53 o -5 -7 1 24.14 17.43 1.14 o -4 -7 1 99.28 108.75 5.59 o -3 -7 1 479.45 454.14 6.36 o -2 -7 1 28.28 24.04 1.14 o -1 -7 1 30.90 24.55 0.80 o 0 -7 1 30.39 55.83 1.35 o 1 -7 1 1432.06 1326.11 46.09 o 2 -7 1 2158.97 2313.19 20.57 o 3 -7 1 250.37 240.97 3.42 o 4 -7 1 209.27 212.03 2.52 o 5 -7 1 236.13 270.34 3.97 o 6 -7 1 35.04 26.89 1.20 o 7 -7 1 4.46 5.14 0.77 o 8 -7 1 4.36 5.35 0.85 o 9 -7 1 0.42 0.34 1.02 o 10 -7 1 2.64 2.12 0.92 o -9 -6 1 1.13 0.88 1.45 o -8 -6 1 0.05 -1.23 1.23 o -7 -6 1 157.76 128.37 2.75 o -6 -6 1 106.11 123.00 2.60 o -5 -6 1 228.19 207.87 3.52 o -4 -6 1 722.19 715.35 9.25 o -3 -6 1 575.94 575.97 9.45 o -2 -6 1 140.82 114.71 1.71 o -1 -6 1 229.45 262.04 3.20 o 0 -6 1 2652.49 2546.22 25.48 o 1 -6 1 5411.86 5318.17 60.69 o 2 -6 1 868.74 852.74 7.92 o 3 -6 1 96.01 111.39 1.69 o 4 -6 1 5.55 3.31 0.77 o 5 -6 1 115.03 107.88 2.03 o 6 -6 1 39.16 46.53 1.44 o 7 -6 1 143.85 139.79 2.61 o 8 -6 1 43.43 42.54 1.53 o 9 -6 1 0.04 -0.74 0.74 o 10 -6 1 0.01 -0.78 0.83 o -10 -5 1 21.66 21.33 2.25 o -9 -5 1 156.23 165.26 5.54 o -8 -5 1 81.17 70.94 3.27 o -7 -5 1 314.29 314.52 4.83 o -6 -5 1 540.76 508.04 6.93 o -5 -5 1 908.57 892.49 11.17 o -4 -5 1 250.05 248.61 3.75 o -3 -5 1 215.14 197.93 2.94 o -2 -5 1 199.33 215.39 2.65 o -1 -5 1 2577.88 2601.33 25.93 o 0 -5 1 497.00 463.15 6.01 o 1 -5 1 63.92 79.03 1.47 o 2 -5 1 114.90 143.70 2.63 o 3 -5 1 64.75 63.65 1.14 o 4 -5 1 20.29 13.63 0.86 o 5 -5 1 468.96 451.14 5.83 o 6 -5 1 520.82 513.78 6.72 o 7 -5 1 196.76 200.03 3.26 o 8 -5 1 262.67 263.89 4.11 o 9 -5 1 102.12 101.72 2.93 o 10 -5 1 50.96 49.10 2.10 o 11 -5 1 60.61 65.30 2.12 o -10 -4 1 29.48 26.09 2.43 o -9 -4 1 28.20 31.94 2.37 o -8 -4 1 66.14 63.08 2.94 o -7 -4 1 1.83 2.92 0.82 o -6 -4 1 34.75 33.58 1.21 o -5 -4 1 0.74 1.03 0.37 o -4 -4 1 32.67 48.21 0.99 o -3 -4 1 1643.56 1653.71 16.68 o -2 -4 1 119.61 102.48 1.62 o -1 -4 1 924.37 962.69 12.07 o 0 -4 1 9733.83 9213.38 106.79 o 1 -4 1 16739.65 14149.74 163.68 o 2 -4 1 2798.83 2896.57 33.57 o 3 -4 1 20.81 15.72 0.77 o 4 -4 1 443.59 388.70 4.32 o 5 -4 1 1441.76 1440.26 16.68 o 6 -4 1 734.02 684.95 8.48 o 7 -4 1 177.92 177.48 2.96 o 8 -4 1 206.79 212.86 3.50 o 9 -4 1 143.66 134.12 2.70 o 10 -4 1 38.17 35.86 2.08 o 11 -4 1 4.54 4.24 1.02 o -10 -3 1 75.18 73.68 3.51 o -9 -3 1 1.63 -0.74 1.19 o -8 -3 1 85.97 91.72 3.51 o -7 -3 1 566.21 590.05 13.24 o -6 -3 1 649.90 666.96 7.22 o -5 -3 1 2.62 8.57 0.57 o -4 -3 1 119.91 101.53 1.71 o -3 -3 1 284.93 242.40 3.24 o -2 -3 1 544.57 619.70 10.97 o -1 -3 1 255.09 279.48 4.99 o 0 -3 1 22040.03 16314.72 400.14 o 1 -3 1 11734.36 10455.73 215.50 o 2 -3 1 810.14 795.18 9.49 o 3 -3 1 492.81 590.40 7.79 o 4 -3 1 162.21 189.63 2.29 o 5 -3 1 515.60 548.12 6.81 o 6 -3 1 241.20 280.08 3.97 o 7 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