#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/10/2211044.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_2211044_Fobs loop_ _publ_author_name 'Wang, Huan-Yu' 'Gao, Shan' 'Zhao, Jing-Gui' 'Ng, Seik Weng' _publ_section_title ; Poly[diaquatris[(E)-4,4'-(ethene-1,2-diyl)dibenzoato]trimanganese(II)] ; _journal_coeditor_code HG2119 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m3127 _journal_page_last m3128 _journal_volume 62 _journal_year 2006 _space_group_IT_number 148 _symmetry_space_group_name_Hall '-R 3' _symmetry_space_group_name_H-M 'R -3 :H' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 16.3366 _cell_length_b 16.3366 _cell_length_c 16.8286 _exptl_crystal_F_000 1527.00 _reflns_d_resolution_high 0.7707 _[local]_cod_data_source_file hg2119Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ' _shelx_refln_list_code 4 _shelx_f_calc_maximum 400.16 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+2/3, -z+2/3' 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 0 3 0 160126.73 155141.03 1007.51 o -2 4 0 15344.81 8896.63 46.63 o -4 5 0 12465.46 8665.69 46.78 o -1 5 0 8916.43 4591.15 24.40 o -3 6 0 2347.85 1206.98 11.74 o 0 6 0 24588.75 22617.81 121.87 o -5 7 0 27476.13 24873.82 139.26 o -2 7 0 19029.73 17303.03 102.59 o -7 8 0 34677.38 34976.53 205.01 o -4 8 0 38196.70 39027.72 211.65 o -1 8 0 39050.03 44219.34 246.77 o -6 9 0 9365.01 9885.95 62.77 o -3 9 0 10997.22 10051.91 64.53 o 0 9 0 10097.11 9917.32 59.90 o -8 10 0 20930.66 21399.43 141.46 o -5 10 0 19065.71 19544.04 106.45 o -2 10 0 7873.22 7233.47 53.31 o -10 11 0 606.69 769.84 14.60 o -7 11 0 7901.78 7519.80 51.04 o -4 11 0 13073.55 13357.21 81.24 o -1 11 0 6006.18 6163.47 40.77 o -9 12 0 3661.24 3634.27 44.01 o -6 12 0 8835.41 8565.46 63.29 o -3 12 0 3844.00 3766.52 39.64 o 0 12 0 1837.99 1775.13 19.80 o -11 13 0 4182.54 4190.55 47.82 o -8 13 0 8950.44 9501.56 60.07 o -5 13 0 6266.25 6171.88 71.31 o -2 13 0 255.00 218.80 11.31 o -13 14 0 3212.03 3150.62 33.14 o -10 14 0 2129.56 1983.42 27.52 o -7 14 0 5315.19 5303.09 41.92 o -4 14 0 3902.31 4038.90 32.68 o -1 14 0 2538.99 2818.04 32.83 o -12 15 0 1892.55 1803.52 24.89 o -9 15 0 3037.67 2976.32 27.31 o -6 15 0 3233.30 3226.47 32.92 o -3 15 0 1805.41 1988.32 24.34 o 0 15 0 2274.06 2295.02 34.38 o -14 16 0 1219.13 1339.06 23.58 o -11 16 0 1230.23 1304.98 24.57 o -8 16 0 1719.62 1744.78 24.15 o -5 16 0 300.29 280.34 14.41 o -2 16 0 1680.34 1581.59 32.15 o -16 17 0 1337.37 1210.14 32.00 o -13 17 0 1098.71 967.72 22.41 o -10 17 0 999.29 971.83 18.63 o -7 17 0 1139.19 1206.84 21.98 o -4 17 0 1364.09 1351.27 25.61 o -1 17 0 1205.68 1357.29 31.28 o -15 18 0 478.74 593.23 25.04 o -12 18 0 674.68 729.65 19.74 o -9 18 0 990.53 1003.53 21.01 o -6 18 0 673.53 690.72 18.61 o -3 18 0 1472.43 1507.58 25.10 o 0 18 0 621.94 703.79 26.38 o -17 19 0 239.87 165.28 21.93 o -14 19 0 99.30 59.93 12.49 o -11 19 0 622.98 616.78 23.31 o -8 19 0 377.58 357.30 18.32 o -5 19 0 517.69 601.51 22.44 o -2 19 0 455.58 466.69 22.85 o -16 20 0 246.07 213.02 18.17 o -13 20 0 431.98 407.02 20.46 o -10 20 0 613.25 644.33 21.49 o -7 20 0 236.72 237.05 15.35 o -4 20 0 383.14 371.88 22.29 o -12 21 0 907.50 948.16 30.42 o -9 21 0 403.86 532.11 19.09 o -3 2 1 11699.32 12055.42 69.64 o 0 2 1 44387.57 30044.08 159.35 o -5 3 1 21589.51 15607.98 91.29 o -2 3 1 15381.02 18353.74 83.79 o 1 3 1 938.13 2535.61 15.64 o -7 4 1 162.36 480.78 8.32 o -4 4 1 14588.78 22646.49 118.74 o -1 4 1 10397.88 15438.48 82.96 o 2 4 1 187.04 538.22 7.65 o -9 5 1 17892.43 19417.64 123.46 o -6 5 1 1359.58 569.70 7.28 o -3 5 1 9658.43 13099.71 67.31 o 0 5 1 3329.68 4908.73 29.84 o 3 5 1 9173.24 9731.83 57.04 o -11 6 1 10669.94 9682.40 60.16 o -8 6 1 8150.34 6999.40 46.90 o -5 6 1 2418.25 3093.30 18.05 o -2 6 1 12085.16 14084.90 80.25 o 1 6 1 3861.13 3536.76 24.47 o 4 6 1 9297.07 9171.32 54.81 o -13 7 1 1109.52 1205.08 18.96 o -10 7 1 1611.10 1636.59 18.94 o -7 7 1 1173.63 973.24 11.41 o -4 7 1 2768.20 4276.38 25.12 o -1 7 1 9531.06 11480.68 63.17 o 2 7 1 10474.81 10492.80 85.50 o 5 7 1 5097.22 5206.10 37.58 o -15 8 1 1414.64 1428.67 21.67 o -12 8 1 2818.34 2895.09 27.04 o -9 8 1 3931.39 3344.21 23.05 o -6 8 1 11454.59 10696.05 57.48 o -3 8 1 8313.13 9996.27 56.28 o 0 8 1 10425.13 10212.11 61.52 o 3 8 1 1260.51 1227.06 16.77 o 6 8 1 1820.22 1660.65 18.60 o -17 9 1 366.50 349.56 16.17 o -14 9 1 909.60 788.21 17.97 o -11 9 1 1631.76 1299.21 18.38 o -8 9 1 4000.89 4264.05 31.55 o -5 9 1 1082.04 1212.74 13.57 o -2 9 1 632.91 510.89 15.26 o 1 9 1 2383.33 2163.79 23.84 o 4 9 1 1333.56 1424.64 21.92 o 7 9 1 283.71 336.83 14.57 o -19 10 1 117.96 101.92 14.85 o -16 10 1 11.44 8.40 10.46 o -13 10 1 327.17 308.57 10.84 o -10 10 1 1830.55 1884.11 22.29 o -7 10 1 2225.63 2381.26 20.17 o -4 10 1 1615.95 2008.97 18.21 o -1 10 1 254.61 395.68 13.87 o 2 10 1 222.96 258.20 11.37 o 5 10 1 693.86 664.96 15.34 o 8 10 1 591.38 586.04 17.86 o -21 11 1 253.20 289.10 18.16 o -18 11 1 156.08 152.49 12.22 o -15 11 1 67.53 67.76 9.48 o -12 11 1 176.57 141.72 10.37 o -9 11 1 1245.61 1088.68 15.87 o -6 11 1 1870.22 1759.27 18.16 o -3 11 1 2191.91 1990.02 21.54 o 0 11 1 7.59 12.87 5.97 o 3 11 1 290.48 285.21 14.84 o 6 11 1 517.86 550.74 23.38 o 9 11 1 212.07 181.58 15.57 o -20 12 1 93.67 88.00 13.74 o -17 12 1 337.76 350.72 17.69 o -14 12 1 1026.94 964.05 17.79 o -11 12 1 2534.57 2296.27 23.88 o -8 12 1 3670.15 3415.49 30.31 o -5 12 1 4481.01 4554.10 34.28 o -2 12 1 2607.01 2191.55 21.06 o 1 12 1 1493.34 1497.95 26.50 o 4 12 1 1123.70 1210.53 22.49 o 7 12 1 245.54 224.75 16.42 o -19 13 1 105.28 96.72 12.14 o -16 13 1 456.29 447.41 15.54 o -13 13 1 3190.62 3165.22 29.51 o -10 13 1 3798.58 3949.65 37.32 o -7 13 1 3650.76 3720.08 28.19 o -4 13 1 1990.38 2025.76 24.21 o -1 13 1 7.06 -1.81 6.43 o 2 13 1 508.19 508.43 17.07 o 5 13 1 391.79 469.12 18.82 o -18 14 1 669.41 701.75 19.50 o -15 14 1 572.24 656.44 17.60 o -12 14 1 609.12 603.89 17.94 o -9 14 1 810.60 667.48 15.28 o -6 14 1 2129.36 1920.75 25.24 o -3 14 1 380.80 427.72 12.41 o 0 14 1 831.81 900.92 22.90 o 3 14 1 325.96 347.68 16.51 o 6 14 1 2.79 7.73 10.99 o -20 15 1 177.27 113.55 12.80 o -17 15 1 828.44 717.87 18.27 o -14 15 1 716.49 673.59 21.11 o -11 15 1 79.38 48.54 12.56 o -8 15 1 686.65 688.57 17.88 o -5 15 1 2059.20 2065.06 26.26 o -2 15 1 687.26 647.42 19.76 o 1 15 1 1080.13 1239.71 23.63 o 4 15 1 41.47 42.95 14.24 o -19 16 1 225.32 270.29 15.56 o -16 16 1 382.81 454.78 26.87 o -13 16 1 678.95 753.09 20.96 o -10 16 1 130.11 118.76 11.87 o -7 16 1 457.08 492.86 19.72 o -4 16 1 100.94 107.66 10.69 o -1 16 1 592.16 593.39 24.67 o 2 16 1 503.36 569.64 19.40 o -18 17 1 274.80 271.18 20.17 o -15 17 1 167.18 166.23 17.31 o -12 17 1 66.94 73.21 13.89 o -9 17 1 226.81 289.76 13.98 o -6 17 1 340.04 365.56 13.76 o -3 17 1 652.47 780.25 18.26 o 0 17 1 634.50 591.41 24.10 o -17 18 1 274.59 341.55 22.11 o -14 18 1 44.70 44.54 13.81 o -11 18 1 29.37 14.21 10.22 o -8 18 1 373.77 342.70 26.97 o -5 18 1 177.74 127.29 14.08 o -2 18 1 328.80 377.06 20.54 o -16 19 1 38.77 23.53 14.58 o -13 19 1 92.15 63.00 12.83 o -10 19 1 282.29 266.30 16.64 o -7 19 1 116.04 155.28 13.19 o -4 19 1 272.53 224.96 14.78 o -15 20 1 127.60 144.78 16.16 o -12 20 1 436.71 507.20 29.20 o -9 20 1 254.29 301.56 17.20 o -6 20 1 91.46 86.22 12.09 o -11 21 1 585.06 662.73 43.93 o -2 2 2 759.69 2239.10 15.86 o 1 2 2 10785.55 14244.22 74.90 o -4 3 2 101958.74 121523.06 772.20 o -1 3 2 521.97 1027.59 8.14 o 2 3 2 927.54 2783.85 17.56 o -6 4 2 4733.19 5872.51 36.38 o -3 4 2 788.14 284.88 5.20 o 0 4 2 35.81 72.77 7.68 o 3 4 2 21352.34 21341.13 125.51 o -8 5 2 273.52 1035.87 14.84 o -5 5 2 5299.43 6522.87 35.38 o -2 5 2 4593.68 3487.33 18.20 o 1 5 2 63.42 92.61 5.93 o 4 5 2 5090.22 5471.41 34.36 o -10 6 2 105.95 121.34 9.72 o -7 6 2 32408.50 35442.93 190.70 o -4 6 2 386.87 542.35 9.55 o -1 6 2 84.83 120.15 5.72 o 2 6 2 520.54 795.64 9.82 o 5 6 2 1105.04 1129.31 14.19 o -12 7 2 87.92 82.83 8.86 o -9 7 2 1339.37 1326.86 14.33 o -6 7 2 11032.12 9643.58 53.79 o -3 7 2 176.97 540.79 6.80 o 0 7 2 5160.95 4702.79 30.77 o 3 7 2 30.79 6.90 5.88 o 6 7 2 63.57 64.88 7.26 o -14 8 2 331.76 513.05 16.06 o -11 8 2 5.72 12.02 6.37 o -8 8 2 3739.51 2933.28 22.54 o -5 8 2 18.96 17.18 4.73 o -2 8 2 2.98 11.47 4.83 o 1 8 2 743.74 611.56 12.65 o 4 8 2 0.32 3.90 9.05 o 7 8 2 0.70 -0.39 8.13 o -16 9 2 875.65 870.15 18.91 o -13 9 2 61.79 96.77 8.30 o -10 9 2 409.85 370.69 8.43 o -7 9 2 565.01 440.25 8.14 o -4 9 2 6126.19 5562.17 34.62 o -1 9 2 7377.28 6932.48 40.35 o 2 9 2 2317.77 2167.57 22.57 o 5 9 2 197.82 207.76 11.21 o 8 9 2 25.75 28.49 9.74 o -18 10 2 38.56 58.15 10.99 o -15 10 2 169.19 173.85 10.49 o -12 10 2 232.31 238.31 11.36 o -9 10 2 171.04 156.22 8.29 o -6 10 2 253.98 337.33 10.10 o -3 10 2 1608.40 1848.67 16.20 o 0 10 2 103.15 100.20 8.68 o 3 10 2 397.60 350.82 11.90 o 6 10 2 84.84 110.48 11.33 o 9 10 2 0.21 0.76 9.45 o -20 11 2 2.41 8.77 9.96 o -17 11 2 314.72 286.96 13.15 o -14 11 2 373.74 383.15 17.27 o -11 11 2 1396.80 1317.68 15.73 o -8 11 2 348.54 297.87 9.71 o -5 11 2 197.96 114.94 9.55 o -2 11 2 622.46 717.07 13.85 o 1 11 2 1512.18 1571.06 30.41 o 4 11 2 50.93 26.86 10.34 o 7 11 2 105.24 90.42 13.83 o 10 11 2 8.42 -1.10 13.19 o -19 12 2 11.11 19.54 9.43 o -16 12 2 80.67 76.89 12.69 o -13 12 2 1116.49 1078.37 17.69 o -10 12 2 3828.94 3781.77 41.06 o -7 12 2 543.27 692.07 12.58 o -4 12 2 121.46 46.71 7.13 o -1 12 2 554.15 380.60 15.72 o 2 12 2 28.97 30.46 11.70 o 5 12 2 103.12 90.75 12.49 o 8 12 2 1.08 -5.37 10.72 o -18 13 2 4.68 8.42 8.18 o -15 13 2 22.47 31.87 9.79 o -12 13 2 46.02 114.12 14.72 o -9 13 2 96.28 213.88 10.35 o -6 13 2 74.23 141.74 9.58 o -3 13 2 541.49 560.07 12.23 o 0 13 2 0.32 0.22 7.32 o 3 13 2 0.63 4.91 10.66 o 6 13 2 4.04 -3.42 9.08 o -20 14 2 12.97 34.31 12.66 o -17 14 2 18.35 26.70 11.39 o -14 14 2 62.23 58.40 9.72 o -11 14 2 1064.71 1205.44 22.68 o -8 14 2 571.11 688.73 16.12 o -5 14 2 5.10 4.15 6.08 o -2 14 2 850.60 870.91 15.48 o 1 14 2 29.06 52.40 10.19 o 4 14 2 13.88 -0.20 10.34 o -19 15 2 0.51 -1.09 9.40 o -16 15 2 15.02 23.37 9.83 o -13 15 2 93.96 103.68 13.33 o -10 15 2 410.41 338.25 14.34 o -7 15 2 292.04 195.77 10.30 o -4 15 2 57.84 41.04 9.02 o -1 15 2 18.36 21.55 12.67 o 2 15 2 34.54 10.18 11.16 o 5 15 2 54.59 62.11 15.69 o -18 16 2 0.78 0.17 9.51 o -15 16 2 53.34 28.09 10.96 o -12 16 2 387.79 289.01 15.31 o -9 16 2 416.69 356.90 12.52 o -6 16 2 102.55 84.99 12.22 o -3 16 2 35.01 44.31 9.24 o 0 16 2 42.88 48.10 13.32 o 3 16 2 1.22 -8.49 11.10 o -17 17 2 1.17 8.01 11.04 o -14 17 2 28.69 57.42 12.81 o -11 17 2 507.77 546.74 18.85 o -8 17 2 2.85 0.44 7.70 o -5 17 2 10.80 17.31 8.88 o -2 17 2 0.18 15.42 14.01 o 1 17 2 66.41 77.78 15.16 o -16 18 2 0.65 -7.06 10.64 o -13 18 2 5.07 1.12 8.25 o -10 18 2 145.98 131.23 12.92 o -7 18 2 3.85 18.79 10.51 o -4 18 2 7.27 9.06 8.60 o -1 18 2 8.76 7.83 11.34 o -15 19 2 23.24 20.35 12.22 o -12 19 2 22.78 29.65 12.65 o -9 19 2 37.57 29.92 11.74 o -6 19 2 3.20 5.08 11.03 o -3 19 2 4.16 -12.36 13.85 o -14 20 2 126.85 107.21 14.57 o -11 20 2 114.89 135.79 14.34 o -8 20 2 56.62 53.57 11.01 o -5 20 2 1.51 11.51 14.43 o -10 21 2 39.36 34.46 17.88 o 0 0 3 14.13 2350.82 18.02 o 1 1 3 110999.38 125078.89 845.66 o -1 2 3 20142.84 14771.83 58.41 o 2 2 3 19719.81 30213.05 158.37 o -3 3 3 395.29 94.58 3.82 o 0 3 3 10165.33 13391.22 78.08 o 3 3 3 3159.35 3364.39 20.16 o -5 4 3 5159.70 4669.14 54.38 o -2 4 3 6088.15 8928.35 42.52 o 1 4 3 9079.14 11559.36 64.43 o 4 4 3 2601.35 2066.48 16.49 o -7 5 3 3818.50 7109.62 48.16 o -4 5 3 4104.69 2227.39 17.05 o -1 5 3 3212.30 5258.26 31.13 o 2 5 3 1807.95 2661.12 22.75 o 5 5 3 205.51 293.56 8.81 o -9 6 3 44.41 63.94 7.02 o -6 6 3 11382.02 15720.92 94.12 o -3 6 3 461.96 374.17 6.75 o 0 6 3 3011.51 2911.57 20.11 o 3 6 3 131.32 79.42 6.56 o 6 6 3 3.02 9.77 6.10 o -11 7 3 196.78 329.80 10.87 o -8 7 3 7295.78 7031.86 39.88 o -5 7 3 386.81 262.10 8.11 o -2 7 3 3269.51 4160.60 24.69 o 1 7 3 238.98 239.08 7.43 o 4 7 3 60.12 59.68 6.76 o 7 7 3 236.99 245.96 12.43 o -13 8 3 29.49 54.14 9.56 o -10 8 3 4.24 18.08 5.38 o -7 8 3 4897.35 5264.45 34.38 o -4 8 3 583.80 308.33 7.66 o -1 8 3 4399.90 3603.12 23.54 o 2 8 3 1140.29 1310.45 14.18 o 5 8 3 143.48 129.17 7.94 o 8 8 3 121.85 151.01 11.78 o -15 9 3 182.57 105.96 10.77 o -12 9 3 53.81 233.62 10.21 o -9 9 3 237.30 305.53 10.19 o -6 9 3 63.85 248.37 7.94 o -3 9 3 633.71 705.51 11.34 o 0 9 3 3613.28 3829.24 28.08 o 3 9 3 122.73 132.84 8.81 o 6 9 3 40.71 36.66 8.69 o 9 9 3 38.22 42.03 11.80 o -17 10 3 264.22 274.20 20.93 o -14 10 3 2.12 8.77 8.64 o -11 10 3 120.23 133.79 9.55 o -8 10 3 21.61 38.91 7.85 o -5 10 3 1750.55 1772.48 15.10 o -2 10 3 30.21 47.12 6.96 o 1 10 3 25.12 12.76 6.39 o 4 10 3 17.55 8.36 7.80 o 7 10 3 28.91 23.83 12.66 o 10 10 3 7.64 10.35 13.56 o -19 11 3 0.44 -5.07 10.47 o -16 11 3 177.10 164.46 12.24 o -13 11 3 428.18 376.50 12.74 o -10 11 3 0.75 25.33 11.32 o -7 11 3 66.61 60.80 7.49 o -4 11 3 187.19 186.37 8.74 o -1 11 3 137.28 94.69 9.34 o 2 11 3 17.71 2.91 6.50 o 5 11 3 150.26 121.81 11.55 o 8 11 3 77.28 63.09 12.84 o -18 12 3 56.24 48.44 9.94 o -15 12 3 178.23 284.67 11.57 o -12 12 3 379.30 467.37 13.80 o -9 12 3 3470.46 3279.63 30.55 o -6 12 3 1384.52 1411.24 25.05 o -3 12 3 917.05 876.32 13.02 o 0 12 3 208.46 250.09 10.51 o 3 12 3 168.44 180.30 12.37 o 6 12 3 82.89 72.31 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