#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/10/2211045.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_2211045_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]tricadmium(II)] ; _journal_coeditor_code HG2120 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m3129 _journal_page_last m3130 _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 16.4773 _cell_length_b 16.4773 _cell_length_c 16.9571 _exptl_crystal_F_000 1734.00 _reflns_d_resolution_high 0.7712 _[local]_cod_data_source_file hg2120Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' R-3' _shelx_refln_list_code 4 _shelx_f_calc_maximum 566.29 _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 320682.06 290228.41 1613.83 o -2 4 0 81326.95 58882.74 327.91 o -4 5 0 74623.81 58290.07 357.29 o -1 5 0 70012.01 51651.84 297.99 o -3 6 0 42084.79 34305.08 246.14 o 0 6 0 91325.28 82289.89 486.79 o -5 7 0 91282.58 77821.17 491.34 o -2 7 0 88297.81 75047.34 430.83 o -7 8 0 87340.56 79799.00 464.96 o -4 8 0 102281.81 96361.47 616.50 o -1 8 0 97558.18 97713.11 653.33 o -6 9 0 40113.88 38991.81 285.70 o -3 9 0 45364.69 40103.57 298.99 o 0 9 0 33343.97 31851.82 243.82 o -8 10 0 46421.43 47261.35 332.13 o -5 10 0 56024.21 53994.08 381.20 o -2 10 0 28548.19 27325.09 272.51 o -10 11 0 10121.53 9664.80 130.42 o -7 11 0 30896.79 28670.31 254.99 o -4 11 0 36881.90 36321.65 294.55 o -1 11 0 18255.60 19503.64 205.29 o -9 12 0 19495.00 19000.92 185.64 o -6 12 0 28926.79 28604.29 262.53 o -3 12 0 15563.97 16108.94 184.73 o 0 12 0 12264.61 12950.45 157.54 o -11 13 0 15416.95 16152.94 175.25 o -8 13 0 26839.01 28337.66 267.63 o -5 13 0 18613.16 19997.47 238.58 o -2 13 0 6139.73 6205.71 143.44 o -13 14 0 10183.24 9959.43 151.52 o -10 14 0 10423.43 9782.78 157.41 o -7 14 0 15896.08 15893.86 230.67 o -4 14 0 11147.67 12256.87 201.70 o -1 14 0 10780.04 11940.54 199.43 o -12 15 0 7242.86 7698.26 180.62 o -9 15 0 10244.96 10743.80 189.10 o -6 15 0 9862.04 10026.72 180.10 o -3 15 0 8049.87 9742.12 187.21 o 0 15 0 6086.18 7505.94 234.62 o -14 16 0 4162.07 4917.86 169.87 o -11 16 0 5127.63 6162.78 180.25 o -8 16 0 6068.37 6890.27 209.74 o -5 16 0 3646.58 3829.73 169.14 o -2 16 0 5943.08 6025.28 194.90 o -16 17 0 3015.54 3647.02 205.39 o -13 17 0 3370.67 4205.76 169.82 o -10 17 0 4154.53 5210.94 182.00 o -7 17 0 3877.19 4341.08 168.55 o -4 17 0 5191.95 6005.89 226.25 o -1 17 0 3266.78 4131.21 208.48 o -15 18 0 1575.09 2169.40 473.28 o -12 18 0 2709.67 3530.62 355.91 o -9 18 0 3417.30 4170.71 178.09 o -6 18 0 3117.58 3505.05 164.32 o -3 18 0 3249.08 4420.12 202.52 o 0 18 0 1294.10 1507.92 309.86 o -17 19 0 1049.47 657.90 172.46 o -14 19 0 1176.23 950.62 246.13 o -11 19 0 2523.28 2994.02 163.41 o -8 19 0 1961.52 2428.21 191.17 o -5 19 0 2132.18 1539.82 564.81 o -2 19 0 1279.81 698.86 192.51 o -16 20 0 1204.79 708.81 242.09 o -13 20 0 2085.89 2031.87 343.27 o -10 20 0 2190.01 2225.67 551.88 o -7 20 0 1424.85 1037.04 387.40 o -4 20 0 1177.11 551.55 209.95 o -12 21 0 2140.26 2866.43 569.25 o -9 21 0 1357.05 1636.08 263.02 o -3 2 1 398.69 333.78 27.77 o 0 2 1 85601.23 60105.98 359.37 o -5 3 1 3424.29 1641.20 64.06 o -2 3 1 47756.84 43966.88 225.36 o 1 3 1 11180.91 13554.85 100.00 o -7 4 1 6874.19 5066.90 87.88 o -4 4 1 44271.19 53003.47 347.76 o -1 4 1 34637.11 39212.27 208.75 o 2 4 1 7501.81 9559.97 95.70 o -9 5 1 35896.16 35614.23 259.14 o -6 5 1 3122.16 3944.73 91.46 o -3 5 1 33242.46 33770.19 236.72 o 0 5 1 18378.80 20329.74 144.45 o 3 5 1 32034.19 30278.11 256.34 o -11 6 1 17868.31 16432.11 154.87 o -8 6 1 24717.46 21294.77 171.70 o -5 6 1 17031.60 15542.28 159.95 o -2 6 1 35114.98 32724.20 212.83 o 1 6 1 21081.54 18549.96 163.46 o 4 6 1 22252.00 22031.34 220.37 o -13 7 1 3961.05 4196.01 104.31 o -10 7 1 6782.44 6237.98 112.27 o -7 7 1 10212.32 9359.95 110.85 o -4 7 1 13752.86 14920.70 147.33 o -1 7 1 28840.27 28424.66 201.95 o 2 7 1 22844.75 21575.77 174.70 o 5 7 1 11054.95 10988.34 170.25 o -15 8 1 3208.89 3212.28 126.28 o -12 8 1 5615.65 5988.78 120.69 o -9 8 1 11977.06 11183.34 143.41 o -6 8 1 22770.15 20827.52 207.88 o -3 8 1 22299.36 22609.78 173.71 o 0 8 1 22776.77 21302.84 188.67 o 3 8 1 5964.46 5356.41 82.16 o 6 8 1 4734.31 4942.50 127.53 o -17 9 1 1116.36 1271.29 166.24 o -14 9 1 2486.99 2993.58 100.87 o -11 9 1 5713.16 5180.23 140.76 o -8 9 1 14040.90 14084.74 138.83 o -5 9 1 6868.71 6638.64 114.67 o -2 9 1 6484.17 5315.07 92.17 o 1 9 1 6375.78 5699.54 108.56 o 4 9 1 5694.43 6314.90 140.86 o 7 9 1 1589.09 1738.75 109.79 o -19 10 1 576.20 417.97 147.38 o -16 10 1 507.94 317.57 88.63 o -13 10 1 2014.66 2051.64 98.17 o -10 10 1 6850.98 6622.84 118.81 o -7 10 1 8603.45 8459.90 139.16 o -4 10 1 9476.68 9327.65 131.46 o -1 10 1 3719.38 3753.04 111.06 o 2 10 1 745.78 552.73 57.56 o 5 10 1 3079.02 3158.25 121.01 o 8 10 1 1217.70 1563.22 273.03 o -21 11 1 591.30 232.19 168.55 o -18 11 1 910.86 1125.43 326.07 o -15 11 1 1691.06 1952.58 145.18 o -12 11 1 1237.27 1420.74 98.12 o -9 11 1 6783.68 6108.31 112.43 o -6 11 1 9687.10 8689.38 147.54 o -3 11 1 7939.70 7598.99 125.49 o 0 11 1 792.89 906.83 70.04 o 3 11 1 2747.24 2777.27 115.19 o 6 11 1 1575.44 1894.65 225.29 o 9 11 1 687.98 375.48 147.87 o -20 12 1 433.18 417.66 172.51 o -17 12 1 1473.37 875.39 259.43 o -14 12 1 4013.15 4731.88 125.35 o -11 12 1 8854.16 8858.22 138.25 o -8 12 1 10899.12 10706.93 147.77 o -5 12 1 11600.55 12131.79 181.10 o -2 12 1 4865.32 5022.97 125.33 o 1 12 1 4998.43 5617.48 144.09 o 4 12 1 2730.51 3291.84 143.34 o 7 12 1 637.55 470.98 150.09 o -19 13 1 704.34 627.04 183.69 o -16 13 1 2009.40 2079.60 235.16 o -13 13 1 6291.19 6549.25 146.98 o -10 13 1 7448.23 7583.11 134.83 o -7 13 1 8911.99 9794.22 171.19 o -4 13 1 6358.35 6780.32 225.16 o -1 13 1 1302.85 1517.39 110.87 o 2 13 1 2454.75 2464.82 125.78 o 5 13 1 733.89 589.67 130.85 o 8 13 1 588.11 481.35 206.10 o -18 14 1 1551.13 1710.59 438.27 o -15 14 1 1871.63 2366.87 182.23 o -12 14 1 1794.66 1748.48 92.71 o -9 14 1 2726.11 2365.55 88.55 o -6 14 1 5296.36 5330.35 163.39 o -3 14 1 1591.45 1965.32 112.80 o 0 14 1 2979.01 3542.18 148.61 o 3 14 1 1067.58 1012.47 163.27 o 6 14 1 301.68 52.43 92.66 o -20 15 1 474.03 460.17 198.47 o -17 15 1 1570.71 1493.37 146.31 o -14 15 1 1751.36 1981.38 111.43 o -11 15 1 800.87 787.59 70.35 o -8 15 1 2461.67 2620.01 122.70 o -5 15 1 3124.49 3636.87 138.81 o -2 15 1 2583.10 2860.68 227.64 o 1 15 1 2128.07 2931.01 148.89 o 4 15 1 165.03 64.67 109.60 o -19 16 1 492.57 487.41 140.45 o -16 16 1 924.67 1108.71 142.90 o -13 16 1 1228.88 1268.70 83.37 o -10 16 1 839.74 1157.74 88.20 o -7 16 1 1703.66 1987.18 133.03 o -4 16 1 1032.84 1189.16 151.23 o -1 16 1 1949.24 1815.84 292.86 o 2 16 1 661.81 544.76 123.43 o -18 17 1 666.81 390.33 125.97 o -15 17 1 574.24 431.03 131.38 o -12 17 1 634.77 574.62 60.92 o -9 17 1 1250.70 1651.64 147.16 o -6 17 1 1191.11 1072.57 167.95 o -3 17 1 1600.90 1978.33 386.00 o 0 17 1 989.84 715.22 155.93 o -17 18 1 584.09 349.60 148.95 o -14 18 1 434.08 412.48 123.20 o -11 18 1 694.12 736.33 131.91 o -8 18 1 1080.07 897.77 111.60 o -5 18 1 924.73 691.49 139.65 o -2 18 1 891.97 657.24 147.40 o -16 19 1 409.94 289.81 123.14 o -13 19 1 758.76 618.09 152.45 o -10 19 1 1177.81 1002.65 191.49 o -7 19 1 589.27 459.41 196.61 o -4 19 1 718.25 515.47 119.61 o -15 20 1 580.11 442.01 137.12 o -12 20 1 1345.75 1161.81 269.79 o -9 20 1 772.97 972.61 159.15 o -6 20 1 467.12 308.87 177.87 o -11 21 1 821.62 739.91 182.58 o -8 21 1 345.50 568.67 179.42 o -2 2 2 9.40 46.29 25.22 o 1 2 2 20495.61 27037.04 173.91 o -4 3 2 118593.02 125674.12 778.90 o -1 3 2 73.66 32.21 23.25 o 2 3 2 4972.30 7993.85 97.09 o -6 4 2 11398.70 12420.36 131.91 o -3 4 2 65.28 92.52 46.33 o 0 4 2 1370.53 1848.07 54.08 o 3 4 2 24395.16 23332.12 190.07 o -8 5 2 153.23 18.64 37.51 o -5 5 2 10901.95 11696.95 134.76 o -2 5 2 1336.39 895.80 51.97 o 1 5 2 2017.28 2168.23 64.64 o 4 5 2 2402.50 2253.24 85.50 o -10 6 2 474.95 464.02 54.28 o -7 6 2 41142.96 43770.88 305.22 o -4 6 2 2694.69 2696.98 71.50 o -1 6 2 1084.63 849.48 45.41 o 2 6 2 21.34 109.54 46.76 o 5 6 2 65.60 46.15 50.64 o -12 7 2 331.49 330.83 61.36 o -9 7 2 3703.08 3628.90 83.99 o -6 7 2 15032.85 13720.81 169.77 o -3 7 2 2350.05 3480.56 77.79 o 0 7 2 8394.52 8114.34 93.10 o 3 7 2 317.32 205.13 61.09 o 6 7 2 955.60 704.90 80.71 o -14 8 2 1234.58 1586.75 107.65 o -11 8 2 315.07 390.52 80.23 o -8 8 2 5607.16 4051.47 93.61 o -5 8 2 918.68 963.78 68.00 o -2 8 2 1695.27 1930.85 68.84 o 1 8 2 2235.63 2215.86 91.28 o 4 8 2 448.70 510.43 76.64 o 7 8 2 147.88 145.09 91.10 o -16 9 2 1253.19 1651.69 129.57 o -13 9 2 722.36 818.88 73.80 o -10 9 2 700.52 1025.95 72.21 o -7 9 2 1270.70 1260.98 80.26 o -4 9 2 10054.22 8722.90 119.57 o -1 9 2 10183.47 9536.01 122.22 o 2 9 2 4011.51 4079.89 106.35 o 5 9 2 620.77 560.37 80.76 o 8 9 2 187.86 99.27 114.88 o -18 10 2 99.68 113.38 98.63 o -15 10 2 534.76 404.95 69.95 o -12 10 2 735.59 706.96 91.39 o -9 10 2 235.29 258.19 68.15 o -6 10 2 1052.81 1330.52 92.54 o -3 10 2 2661.40 3120.65 86.29 o 0 10 2 767.53 794.32 88.37 o 3 10 2 649.66 427.67 82.11 o 6 10 2 179.57 371.74 91.67 o 9 10 2 31.02 1.51 87.57 o -20 11 2 19.02 4.06 112.13 o -17 11 2 291.96 240.50 56.50 o -14 11 2 407.82 466.56 72.98 o -11 11 2 882.39 1098.32 83.43 o -8 11 2 636.47 878.90 84.37 o -5 11 2 17.65 60.27 60.53 o -2 11 2 1104.30 1282.57 87.23 o 1 11 2 2437.19 2653.83 120.79 o 4 11 2 2.65 61.12 62.70 o 7 11 2 2.30 89.85 103.72 o 10 11 2 2.79 50.50 171.95 o -19 12 2 32.95 56.49 93.42 o -16 12 2 195.71 176.78 74.75 o -13 12 2 335.67 386.08 74.79 o -10 12 2 1780.03 2159.58 84.93 o -7 12 2 11.33 49.45 70.92 o -4 12 2 520.11 377.36 68.80 o -1 12 2 1698.39 1890.16 114.72 o 2 12 2 112.55 74.11 84.25 o 5 12 2 3.89 108.90 87.71 o 8 12 2 29.38 -27.84 91.18 o -21 13 2 0.14 -11.21 122.67 o -18 13 2 10.26 132.35 101.64 o -15 13 2 60.62 41.34 77.69 o -12 13 2 102.20 117.09 75.07 o -9 13 2 389.83 258.97 62.55 o -6 13 2 89.54 111.74 72.48 o -3 13 2 2.10 32.44 54.96 o 0 13 2 84.96 68.55 77.32 o 3 13 2 5.38 10.46 60.94 o 6 13 2 89.08 49.88 115.08 o -20 14 2 0.69 1.48 85.27 o -17 14 2 14.63 6.04 67.49 o -14 14 2 407.30 409.28 101.05 o -11 14 2 2705.75 3233.72 114.53 o -8 14 2 1792.55 2264.85 125.76 o -5 14 2 65.69 253.12 89.92 o -2 14 2 1398.39 1602.21 125.46 o 1 14 2 40.71 8.68 79.09 o 4 14 2 15.76 16.84 80.85 o -19 15 2 1.13 -88.21 98.17 o -16 15 2 118.35 124.00 80.88 o -13 15 2 58.33 36.21 63.87 o -10 15 2 1170.75 880.70 77.89 o -7 15 2 506.60 264.43 87.20 o -4 15 2 487.43 447.40 106.66 o -1 15 2 90.94 103.15 88.47 o 2 15 2 0.14 3.14 79.13 o 5 15 2 130.64 102.34 170.36 o -18 16 2 17.90 32.78 83.56 o -15 16 2 214.75 81.06 92.20 o -12 16 2 741.18 636.41 94.80 o -9 16 2 629.96 499.45 111.35 o -6 16 2 7.48 109.96 97.38 o -3 16 2 227.93 130.56 102.19 o 0 16 2 2.93 85.65 86.16 o 3 16 2 100.52 120.58 151.35 o -17 17 2 22.86 1.36 107.54 o -14 17 2 97.96 32.61 74.57 o -11 17 2 569.30 695.85 97.26 o -8 17 2 3.87 -13.85 79.68 o -5 17 2 35.69 4.21 84.04 o -2 17 2 2.64 111.43 87.79 o 1 17 2 0.39 -26.78 132.73 o -16 18 2 19.10 -54.08 102.50 o -13 18 2 29.93 40.25 91.00 o -10 18 2 60.14 19.88 64.48 o -7 18 2 3.96 -78.57 78.57 o -4 18 2 48.84 57.99 91.81 o -1 18 2 0.05 -59.39 108.65 o -15 19 2 5.52 91.56 119.65 o -12 19 2 0.11 69.08 105.70 o -9 19 2 9.77 191.62 116.37 o -6 19 2 45.82 16.06 84.34 o -3 19 2 20.42 -10.91 102.30 o -14 20 2 41.25 0.57 90.35 o -11 20 2 44.25 -65.66 100.11 o -8 20 2 1.62 94.02 133.95 o -5 20 2 9.88 64.51 112.53 o -13 21 2 0.03 2.50 88.85 o -10 21 2 6.55 -89.96 129.07 o 0 0 3 3387.83 6401.13 121.61 o 1 1 3 131670.58 133580.17 795.64 o -1 2 3 12244.27 6332.13 72.38 o 2 2 3 12816.14 16346.03 148.67 o -3 3 3 1901.58 1459.94 59.65 o 0 3 3 6500.19 6738.62 114.27 o 3 3 3 641.54 626.54 69.59 o -5 4 3 10545.85 10588.15 123.69 o -2 4 3 2936.10 3236.98 80.57 o 1 4 3 4657.53 5318.15 63.10 o 4 4 3 445.11 368.83 72.44 o -7 5 3 10853.36 16216.60 155.49 o -4 5 3 7288.78 5520.37 94.62 o -1 5 3 1001.36 1528.57 44.52 o 2 5 3 4892.25 6090.32 112.46 o 5 5 3 1207.74 1642.60 90.43 o -9 6 3 489.63 664.91 50.43 o -6 6 3 18461.37 21090.50 199.03 o -3 6 3 10.88 138.40 41.45 o 0 6 3 315.73 124.16 28.82 o 3 6 3 47.71 106.37 45.30 o 6 6 3 338.35 302.46 71.72 o -11 7 3 26.09 54.99 36.91 o -8 7 3 8346.94 7710.81 117.05 o -5 7 3 953.12 955.59 55.54 o -2 7 3 652.88 813.92 54.94 o 1 7 3 1073.53 1106.55 66.36 o 4 7 3 48.49 118.69 60.96 o 7 7 3 681.50 672.47 107.03 o -13 8 3 253.60 296.43 57.51 o -10 8 3 58.89 186.86 71.09 o -7 8 3 4345.47 5256.70 122.25 o -4 8 3 1583.75 1349.14 60.84 o -1 8 3 7585.87 6828.33 85.06 o 2 8 3 1719.82 1821.09 70.90 o 5 8 3 552.73 578.51 84.58 o 8 8 3 372.52 407.64 116.14 o -15 9 3 368.10 207.38 109.32 o -12 9 3 1.66 139.39 53.31 o -9 9 3 365.06 412.85 64.57 o -6 9 3 18.69 29.24 49.47 o -3 9 3 2431.50 2554.42 76.38 o 0 9 3 4070.11 4223.04 92.45 o 3 9 3 347.15 408.15 74.32 o 6 9 3 8.41 -14.01 82.94 o 9 9 3 58.98 54.92 106.56 o -17 10 3 405.34 246.71 106.92 o -14 10 3 71.45 35.15 59.74 o -11 10 3 40.77 55.11 52.31 o -8 10 3 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