#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/63/2016370.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_2016370_Fobs loop_ _publ_author_name 'Weng, Zhe-Hui' 'Chen, Zi-Lu' 'Liang, Fu-Pei' _publ_section_title ; A novel three-dimensional coordination polymer: poly[di-\m~3~-acetato-di-\m~2~-acetato-di-\m~3~-hydroxido-octa-\m~3~-triazolato-heptamanganese(II)] ; _journal_coeditor_code AV3119 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m64 _journal_page_last m66 _journal_volume 64 _journal_year 2008 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 109.717 _cell_angle_gamma 90.000 _cell_length_a 14.6773 _cell_length_b 9.2626 _cell_length_c 16.9898 _exptl_crystal_F_000 1194.00 _reflns_d_resolution_high 0.8407 _[local]_cod_data_source_file av3119Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 070127f in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 348.70 _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+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 2 0 0 16378.33 15206.42 339.37 o 4 0 0 3782.02 4164.68 106.22 o 6 0 0 144.97 116.26 35.43 o 8 0 0 28133.98 29949.39 1093.69 o 10 0 0 77.95 29.65 50.26 o 12 0 0 2464.01 2635.57 172.74 o 14 0 0 21.97 -41.35 66.21 o 2 1 0 12984.04 15319.97 1564.86 o 4 1 0 6659.35 6812.10 490.64 o 5 1 0 737.66 661.57 39.99 o 6 1 0 4176.33 4209.70 214.19 o 7 1 0 142.07 155.30 46.40 o 8 1 0 27.14 5.04 19.52 o 9 1 0 3917.58 4185.19 104.86 o 10 1 0 304.45 336.44 35.01 o 11 1 0 461.55 616.68 61.65 o 12 1 0 2959.03 2972.15 267.88 o 13 1 0 524.52 688.71 72.70 o 14 1 0 660.06 676.53 111.83 o 16 1 0 164.63 189.08 92.15 o 0 2 0 11861.42 12272.50 731.34 o 1 2 0 5563.84 6333.95 192.75 o 2 2 0 342.93 273.38 33.63 o 3 2 0 6270.41 7372.09 534.13 o 4 2 0 14293.78 14223.75 1611.83 o 5 2 0 3190.42 3428.05 344.94 o 6 2 0 3330.45 3917.76 450.71 o 7 2 0 9325.68 9494.69 677.93 o 8 2 0 4273.81 4057.61 164.03 o 9 2 0 26.46 8.88 29.96 o 10 2 0 252.09 261.77 38.96 o 11 2 0 1719.16 1426.98 61.13 o 12 2 0 3451.29 3471.00 190.68 o 13 2 0 81.09 -40.42 72.74 o 14 2 0 388.63 406.08 102.25 o 15 2 0 1673.79 1730.95 128.82 o 16 2 0 251.26 225.12 87.50 o 1 3 0 192.12 261.63 27.52 o 2 3 0 3812.28 4146.49 204.56 o 3 3 0 11696.29 13745.05 485.24 o 4 3 0 1334.96 1519.62 101.33 o 5 3 0 23.48 31.83 17.25 o 6 3 0 9494.29 10716.53 829.00 o 7 3 0 149.04 154.72 31.87 o 8 3 0 3597.37 3498.59 312.72 o 9 3 0 4076.70 4636.41 202.17 o 10 3 0 1960.71 1958.20 91.15 o 11 3 0 1807.61 1760.00 92.58 o 12 3 0 91.26 28.80 31.26 o 13 3 0 191.37 238.46 53.64 o 14 3 0 492.48 523.38 68.66 o 15 3 0 39.25 21.61 50.95 o 0 4 0 7677.98 8865.85 241.26 o 1 4 0 1170.16 1032.30 38.68 o 2 4 0 128.68 72.78 18.54 o 3 4 0 1208.92 999.24 44.53 o 4 4 0 9747.71 10207.33 247.25 o 5 4 0 1992.64 1970.60 63.44 o 6 4 0 478.37 508.01 54.54 o 7 4 0 5758.21 5942.10 275.64 o 8 4 0 2067.12 2058.60 120.15 o 9 4 0 58.65 43.43 24.30 o 10 4 0 744.07 711.62 49.58 o 11 4 0 2237.17 2276.79 84.85 o 12 4 0 1015.37 1050.72 79.28 o 13 4 0 0.33 -51.20 73.00 o 14 4 0 4.95 -22.47 82.97 o 15 4 0 865.82 985.01 146.53 o 1 5 0 6337.84 5928.44 124.81 o 2 5 0 305.60 230.48 25.63 o 3 5 0 7886.32 8873.64 203.41 o 4 5 0 403.72 412.50 34.92 o 5 5 0 9499.39 9696.36 221.38 o 6 5 0 5977.80 6048.83 241.62 o 7 5 0 1178.49 1146.95 82.17 o 8 5 0 570.99 531.94 42.33 o 9 5 0 3775.06 3790.70 112.04 o 10 5 0 355.08 260.75 38.52 o 11 5 0 1484.79 1396.65 96.73 o 12 5 0 1912.39 1854.55 99.41 o 13 5 0 2064.09 2076.44 221.24 o 14 5 0 0.75 6.74 79.91 o 0 6 0 17164.06 17145.89 454.32 o 1 6 0 219.10 202.14 30.23 o 2 6 0 240.15 238.89 35.34 o 3 6 0 833.39 762.30 58.16 o 4 6 0 2193.54 2385.90 81.46 o 5 6 0 183.56 197.97 33.32 o 6 6 0 1405.25 1418.51 62.27 o 7 6 0 1485.33 1451.43 89.18 o 8 6 0 4260.26 4154.00 286.08 o 9 6 0 458.32 457.29 48.39 o 10 6 0 4.25 -38.19 30.71 o 11 6 0 985.01 944.18 78.56 o 12 6 0 710.33 707.36 151.45 o 13 6 0 44.01 -52.72 45.74 o 1 7 0 1808.35 1680.82 80.57 o 2 7 0 57.35 73.97 28.80 o 3 7 0 3762.63 3854.84 115.46 o 4 7 0 1070.34 1025.12 60.70 o 5 7 0 1370.25 1303.50 66.21 o 6 7 0 493.10 547.30 47.92 o 7 7 0 6.59 -17.52 30.15 o 8 7 0 372.40 352.53 45.13 o 9 7 0 2947.97 2752.95 98.02 o 10 7 0 128.29 68.82 50.15 o 11 7 0 270.67 190.45 66.62 o 12 7 0 2348.12 2331.61 175.00 o 0 8 0 495.37 523.58 58.92 o 1 8 0 144.21 167.78 35.07 o 2 8 0 718.28 663.49 54.20 o 3 8 0 4266.50 4336.32 130.38 o 4 8 0 2403.41 2345.87 89.45 o 5 8 0 58.75 38.84 31.77 o 6 8 0 127.48 101.64 53.41 o 7 8 0 3358.54 3235.40 120.05 o 8 8 0 585.22 497.41 90.48 o 9 8 0 109.92 -4.20 61.10 o 10 8 0 998.36 1049.28 165.94 o 11 8 0 207.90 237.60 62.45 o 1 9 0 186.49 285.75 41.25 o 2 9 0 1927.03 2143.97 89.54 o 3 9 0 44.04 -59.76 43.93 o 4 9 0 172.65 109.72 40.48 o 5 9 0 23.52 -5.37 34.57 o 6 9 0 1037.14 1030.23 64.81 o 7 9 0 33.38 51.43 39.86 o 8 9 0 1040.95 1134.74 125.32 o 9 9 0 6.04 -49.18 55.94 o 0 10 0 1551.81 1662.82 104.26 o 1 10 0 934.80 995.02 58.16 o 2 10 0 159.71 149.09 43.54 o 3 10 0 214.99 235.77 46.87 o 4 10 0 2118.05 2226.38 96.62 o 5 10 0 8.75 16.05 61.00 o 6 10 0 627.82 575.16 74.23 o -15 0 1 114.25 71.80 73.26 o -13 0 1 573.79 556.20 96.40 o -11 0 1 182.76 72.20 58.90 o -9 0 1 3426.80 4104.36 193.86 o -7 0 1 5913.52 6214.67 252.33 o -5 0 1 1680.78 1452.45 78.26 o -3 0 1 1740.04 1362.50 63.91 o -1 0 1 3730.00 4060.91 159.05 o 3 0 1 5195.70 6159.43 147.94 o 7 0 1 14246.69 15814.63 371.46 o 9 0 1 696.45 744.60 83.76 o 11 0 1 1320.59 1423.75 124.37 o 13 0 1 1003.46 814.95 112.09 o -16 1 1 3010.32 3743.06 176.73 o -15 1 1 130.37 135.76 71.41 o -14 1 1 1200.22 1468.80 102.50 o -13 1 1 4563.96 4959.28 255.38 o -12 1 1 6582.40 7067.87 864.48 o -11 1 1 3992.42 4074.25 524.46 o -10 1 1 364.69 346.97 46.53 o -9 1 1 343.47 413.86 32.24 o -8 1 1 13461.81 13754.37 275.53 o -7 1 1 7908.88 8952.19 243.09 o -6 1 1 1278.47 1202.02 56.11 o -5 1 1 20830.16 20445.23 2593.84 o -4 1 1 14909.67 15058.87 387.37 o -3 1 1 2765.78 2816.40 94.86 o -2 1 1 10832.10 11013.88 232.82 o -1 1 1 191.83 202.86 8.51 o 0 1 1 61669.61 69704.27 1097.73 o 1 1 1 135.14 171.64 15.09 o 2 1 1 10109.69 10829.96 610.56 o 3 1 1 35892.47 43184.21 2922.44 o 4 1 1 36.02 4.74 15.15 o 5 1 1 3313.84 3404.40 223.36 o 6 1 1 3.97 2.96 18.75 o 7 1 1 1694.63 2087.65 83.57 o 8 1 1 4843.12 5146.98 120.71 o 9 1 1 2950.73 3212.89 168.15 o 10 1 1 430.36 466.52 40.65 o 11 1 1 2982.49 3024.39 172.65 o 12 1 1 152.80 153.58 53.01 o 13 1 1 5933.83 6528.80 223.56 o 14 1 1 7.27 16.95 48.01 o 15 1 1 195.28 61.16 98.79 o -16 2 1 38.05 -8.41 48.94 o -15 2 1 290.59 280.55 79.38 o -14 2 1 464.39 509.21 68.66 o -13 2 1 1798.45 1775.40 104.47 o -12 2 1 89.44 91.19 38.23 o -11 2 1 6.40 -38.25 25.50 o -10 2 1 3108.53 3058.09 85.47 o -9 2 1 1480.16 1403.67 96.81 o -8 2 1 20.16 -15.07 22.34 o -7 2 1 2608.41 2645.04 116.73 o -6 2 1 27.12 -9.07 18.03 o -5 2 1 61.50 70.07 39.49 o -4 2 1 724.87 569.34 27.12 o -3 2 1 3402.42 3447.88 176.25 o -2 2 1 7952.95 9130.31 232.30 o 0 2 1 15909.85 18281.17 455.39 o 1 2 1 366.66 424.77 45.60 o 2 2 1 16595.95 20703.35 1231.87 o 3 2 1 12020.82 12924.00 881.68 o 4 2 1 28713.84 32864.66 2667.79 o 5 2 1 6002.23 6644.78 662.91 o 6 2 1 1665.18 1839.81 78.26 o 7 2 1 438.56 512.56 80.38 o 8 2 1 1311.68 1139.14 115.22 o 9 2 1 1095.51 951.70 63.82 o 10 2 1 234.53 286.15 77.12 o 11 2 1 5023.84 5008.43 202.63 o 12 2 1 3516.87 3588.36 215.77 o 13 2 1 126.08 171.21 45.12 o 14 2 1 87.22 127.78 90.55 o 15 2 1 418.58 323.11 111.03 o -16 3 1 5.56 5.95 44.96 o -15 3 1 2519.77 2885.42 141.21 o -14 3 1 952.18 996.31 86.31 o 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