#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/72/2217203.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_2217203_Fobs loop_ _publ_author_name 'Huang, Xiang-Hu' 'Hong, Peng-Zhi' 'Song, Wen-Dong' _publ_section_title ; Diaquabis(4-methylbenzoato-\k^2^O,O')cadmium(II) ; _journal_coeditor_code LX2040 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m175 _journal_volume 64 _journal_year 2008 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 107.414 _cell_angle_gamma 90.000 _cell_length_a 26.5836 _cell_length_b 5.3542 _cell_length_c 12.0625 _exptl_crystal_F_000 840.00 _reflns_d_resolution_high 0.8256 _[local]_cod_data_source_file lx2040Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' X IN C2/C' _shelx_refln_list_code 4 _shelx_f_calc_maximum 339.64 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 61586.72 27847.58 3293.17 o 4 0 0 10716.24 9887.27 125.99 o 6 0 0 24296.30 20896.70 308.59 o 8 0 0 3920.88 4005.14 46.40 o 10 0 0 5743.50 5441.72 75.08 o 12 0 0 5011.06 5172.48 64.23 o 14 0 0 8137.15 7816.85 99.82 o 16 0 0 7933.39 8759.32 115.96 o 18 0 0 7051.05 7203.40 117.21 o 20 0 0 3404.69 3301.55 65.51 o 22 0 0 2964.37 2930.17 62.46 o 24 0 0 325.20 330.17 25.04 o 26 0 0 1855.20 1780.34 68.23 o 28 0 0 4184.68 4204.29 170.43 o 30 0 0 385.55 389.05 52.32 o 1 1 0 8161.37 7939.26 147.92 o 3 1 0 6111.56 6271.64 56.57 o 5 1 0 79818.39 54717.57 637.12 o 7 1 0 27073.59 24971.69 199.02 o 9 1 0 12203.16 11601.20 92.52 o 11 1 0 12202.48 12592.74 109.31 o 13 1 0 6030.57 6252.38 59.21 o 15 1 0 4065.64 4141.91 46.71 o 17 1 0 4031.34 4117.48 50.63 o 19 1 0 1500.63 1496.39 28.59 o 21 1 0 4115.59 4254.73 61.31 o 23 1 0 5101.14 5214.89 107.81 o 25 1 0 625.88 606.53 38.86 o 27 1 0 603.61 578.30 40.93 o 29 1 0 292.50 289.54 33.14 o 0 2 0 493.17 552.58 14.94 o 2 2 0 58.40 51.03 5.39 o 4 2 0 1522.81 1434.78 23.22 o 6 2 0 4682.85 5033.29 54.55 o 8 2 0 5060.82 5504.86 56.43 o 10 2 0 11493.80 12088.88 102.80 o 12 2 0 10386.57 11043.61 107.44 o 14 2 0 2811.92 2798.73 36.78 o 16 2 0 4895.81 4963.66 73.37 o 18 2 0 2239.14 2293.09 58.77 o 20 2 0 275.86 312.05 23.57 o 22 2 0 520.91 503.22 33.29 o 24 2 0 442.49 443.13 34.29 o 26 2 0 224.56 210.23 65.63 o 28 2 0 193.99 164.40 25.62 o 1 3 0 1702.68 1801.49 26.86 o 3 3 0 194.28 197.25 8.83 o 5 3 0 1368.37 1451.93 26.56 o 7 3 0 32.74 42.64 5.65 o 9 3 0 144.00 153.64 8.62 o 11 3 0 462.48 455.50 15.61 o 13 3 0 261.66 253.11 13.01 o 15 3 0 321.17 316.15 14.95 o 17 3 0 473.25 423.45 19.17 o 19 3 0 94.26 83.51 15.16 o 21 3 0 0.32 -1.43 7.05 o 23 3 0 121.13 107.79 27.45 o 25 3 0 12.96 15.34 12.86 o 27 3 0 27.86 35.39 21.84 o 0 4 0 4763.80 4726.75 108.41 o 2 4 0 345.16 344.28 14.59 o 4 4 0 15.26 25.04 12.12 o 6 4 0 73.26 74.11 7.67 o 8 4 0 538.38 539.41 17.06 o 10 4 0 1038.55 1106.47 43.76 o 12 4 0 1647.32 1584.98 38.57 o 14 4 0 2745.72 2600.13 54.71 o 16 4 0 1332.60 1263.22 35.79 o 18 4 0 710.33 640.46 40.75 o 20 4 0 55.98 64.94 12.85 o 22 4 0 5.79 15.95 10.10 o 24 4 0 3.36 6.46 13.13 o 1 5 0 1397.47 1301.00 71.96 o 3 5 0 1717.20 1647.45 38.88 o 5 5 0 3084.51 2948.56 57.59 o 7 5 0 3845.55 3701.63 80.51 o 9 5 0 2509.35 2460.83 104.16 o 11 5 0 1627.56 1630.25 42.11 o 13 5 0 1494.68 1595.19 45.10 o 15 5 0 986.18 940.13 32.27 o 17 5 0 809.69 746.26 33.97 o 19 5 0 763.68 665.88 40.38 o 0 6 0 2680.89 2639.41 94.51 o 2 6 0 3686.46 3425.32 141.91 o 4 6 0 2774.39 2733.96 62.11 o 6 6 0 1954.56 1924.08 63.97 o 8 6 0 1878.49 1825.52 54.70 o 10 6 0 1930.34 1736.05 53.76 o -29 1 1 143.06 158.36 26.54 o -27 1 1 582.56 617.55 40.58 o -25 1 1 978.70 1060.30 29.64 o -23 1 1 17.31 16.50 5.91 o -21 1 1 277.61 286.31 12.46 o -19 1 1 1465.35 1460.22 23.75 o -17 1 1 2918.51 3142.80 38.74 o -15 1 1 6621.01 6896.91 67.48 o -13 1 1 1931.71 1946.69 22.06 o -11 1 1 5295.99 5312.76 49.62 o -9 1 1 1707.13 1606.48 15.52 o -7 1 1 12172.62 12444.40 95.15 o -5 1 1 30561.56 27122.39 282.84 o -3 1 1 7562.48 8132.02 90.01 o -1 1 1 2398.37 2787.48 46.06 o 1 1 1 23675.68 21361.15 209.09 o 3 1 1 5182.74 5395.34 54.62 o 5 1 1 30562.97 28457.92 238.68 o 7 1 1 840.48 1007.05 16.48 o 9 1 1 7.15 25.38 2.81 o 11 1 1 4674.00 5053.36 51.71 o 13 1 1 8541.01 9117.63 103.77 o 15 1 1 4628.65 4684.23 56.66 o 17 1 1 4729.41 4947.95 65.02 o 19 1 1 889.46 960.29 25.33 o 21 1 1 1379.01 1446.45 37.28 o 23 1 1 868.40 890.78 35.26 o 25 1 1 62.76 44.22 15.30 o 27 1 1 69.63 68.05 19.11 o 29 1 1 446.92 372.46 52.38 o -28 2 1 548.33 537.38 40.84 o -26 2 1 947.69 961.15 61.61 o -24 2 1 892.23 822.60 42.91 o -22 2 1 4036.47 3793.54 84.99 o -20 2 1 7511.02 7311.21 124.15 o -18 2 1 177.87 191.62 11.29 o -16 2 1 1570.70 1557.20 23.14 o -14 2 1 5926.22 5716.80 57.68 o -12 2 1 10240.52 10636.67 108.19 o -10 2 1 24619.32 24478.74 191.83 o -8 2 1 15981.33 15761.77 137.43 o -6 2 1 18098.90 18033.83 186.96 o -4 2 1 7947.74 8236.88 79.34 o -2 2 1 5644.59 5782.19 60.83 o 0 2 1 3123.92 3140.45 42.63 o 2 2 1 6923.72 6682.47 78.96 o 4 2 1 2907.93 2718.54 40.08 o 6 2 1 45952.95 41325.79 396.86 o 8 2 1 31663.19 30659.77 270.18 o 10 2 1 1052.64 1029.14 16.65 o 12 2 1 4579.36 4741.00 70.65 o 14 2 1 2145.63 2285.27 41.81 o 16 2 1 4351.62 4158.38 66.77 o 18 2 1 4324.97 4498.96 108.86 o 20 2 1 2039.92 1976.08 81.12 o 22 2 1 1913.55 1884.80 68.56 o 24 2 1 1374.65 1399.16 60.24 o 26 2 1 597.91 561.22 40.01 o 28 2 1 210.35 234.94 36.52 o -27 3 1 882.97 810.60 48.19 o -25 3 1 770.51 716.15 42.83 o -23 3 1 917.13 968.87 55.93 o -21 3 1 2042.75 2103.69 55.86 o -19 3 1 2187.16 2063.02 53.45 o -17 3 1 6185.92 6104.11 102.91 o -15 3 1 13245.10 12978.47 172.85 o -13 3 1 5353.02 5266.46 82.43 o -11 3 1 3830.03 3810.50 59.83 o -9 3 1 3711.83 3717.36 51.30 o -7 3 1 4394.04 4383.45 80.32 o -5 3 1 11841.92 12024.63 133.83 o -3 3 1 10395.86 10096.26 113.70 o -1 3 1 14052.19 13956.13 153.27 o 1 3 1 31205.95 29678.14 314.96 o 3 3 1 20531.68 20016.98 224.14 o 5 3 1 11636.18 11567.02 136.19 o 7 3 1 16209.20 15817.55 201.99 o 9 3 1 8512.62 8564.11 104.49 o 11 3 1 12078.94 11799.37 157.76 o 13 3 1 9241.20 8897.26 124.63 o 15 3 1 2802.39 2903.52 52.97 o 17 3 1 1598.55 1613.29 57.04 o 19 3 1 993.46 989.35 35.68 o 21 3 1 956.11 922.20 35.75 o 23 3 1 1164.97 1188.47 65.30 o 25 3 1 804.46 744.19 46.57 o -24 4 1 648.03 645.20 32.91 o -22 4 1 1304.21 1267.01 44.45 o -20 4 1 1226.72 1124.48 39.86 o -18 4 1 2236.42 2184.27 68.12 o -16 4 1 2102.47 2076.68 47.68 o -14 4 1 1408.78 1311.33 34.64 o -12 4 1 2856.51 2858.65 56.18 o -10 4 1 6161.71 6508.39 103.66 o -8 4 1 3857.77 3764.11 58.02 o -6 4 1 4453.51 4597.49 79.35 o -4 4 1 9912.71 9629.50 124.38 o -2 4 1 6721.81 6656.82 101.31 o 0 4 1 11480.65 10861.68 182.44 o 2 4 1 10606.12 10650.76 145.36 o 4 4 1 6745.61 6956.40 94.74 o 6 4 1 5921.61 6066.10 85.36 o 8 4 1 4150.98 4350.63 66.01 o 10 4 1 4588.51 4301.10 120.29 o 12 4 1 2369.28 2349.80 50.35 o 14 4 1 1862.51 1816.32 49.72 o 16 4 1 2360.48 2150.82 50.41 o 18 4 1 2314.17 2093.68 98.95 o 20 4 1 886.53 896.60 37.33 o 22 4 1 713.95 739.62 35.28 o -19 5 1 209.80 200.30 20.56 o -17 5 1 479.25 440.91 37.49 o -15 5 1 372.06 400.12 24.60 o -13 5 1 623.86 602.95 24.55 o -11 5 1 1390.87 1431.96 54.70 o -9 5 1 3278.57 3095.59 71.09 o -7 5 1 2222.70 2136.48 46.45 o -5 5 1 2914.01 2933.02 80.82 o -3 5 1 1973.82 1937.79 43.18 o -1 5 1 903.26 944.82 27.80 o 1 5 1 861.79 910.37 27.38 o 3 5 1 587.09 601.45 21.99 o 5 5 1 2901.70 2700.32 101.34 o 7 5 1 942.14 905.73 35.12 o 9 5 1 554.75 606.85 23.95 o 11 5 1 996.28 940.41 40.50 o 13 5 1 709.72 690.14 27.35 o 15 5 1 402.77 427.67 29.03 o 17 5 1 684.68 656.56 33.06 o -12 6 1 107.82 107.59 21.08 o -10 6 1 39.15 45.86 12.19 o -8 6 1 1.84 10.44 9.08 o -6 6 1 1.46 7.99 8.25 o -4 6 1 184.62 209.40 16.80 o -2 6 1 149.66 135.72 14.26 o 0 6 1 204.31 222.41 17.21 o 2 6 1 0.23 -5.55 6.59 o 4 6 1 9.26 9.47 8.96 o 6 6 1 6.61 7.04 8.46 o 8 6 1 2.32 10.05 9.14 o 10 6 1 83.77 53.07 21.02 o -30 0 2 1960.96 1903.44 60.18 o -28 0 2 579.53 576.24 30.89 o -26 0 2 1407.05 1367.26 45.64 o -24 0 2 1597.63 1585.49 43.10 o -22 0 2 2828.33 2849.47 60.26 o -20 0 2 4325.88 4660.23 83.88 o -18 0 2 6615.90 6324.09 104.29 o -16 0 2 9840.47 10320.27 139.60 o -14 0 2 23872.74 22820.41 277.88 o -12 0 2 6105.28 6333.50 83.89 o -10 0 2 205.67 187.50 6.92 o -8 0 2 21193.77 19401.77 220.62 o -6 0 2 10455.34 10214.06 126.51 o -4 0 2 115358.45 62340.16 1218.85 o -2 0 2 45029.25 32054.81 392.33 o 0 0 2 4833.57 5114.14 60.13 o 2 0 2 42543.13 33072.62 345.89 o 4 0 2 21836.58 19408.75 361.29 o 6 0 2 15981.14 14896.83 163.00 o 8 0 2 16397.61 15841.36 239.29 o 10 0 2 21591.87 21257.83 240.54 o 12 0 2 23733.70 23456.10 310.86 o 14 0 2 28206.10 27347.17 302.26 o 16 0 2 5491.58 5611.27 139.43 o 18 0 2 2433.44 2357.27 62.07 o 20 0 2 1424.14 1593.58 66.90 o 22 0 2 551.77 525.00 37.29 o 24 0 2 2930.04 3002.08 129.73 o 26 0 2 538.77 460.22 50.66 o 28 0 2 236.05 237.02 41.69 o -31 1 2 314.05 286.73 26.77 o -29 1 2 360.15 382.28 27.81 o -27 1 2 2190.95 2260.24 48.38 o -25 1 2 3550.96 3540.95 74.26 o -23 1 2 1260.39 1279.57 41.06 o -21 1 2 3424.87 3384.19 63.63 o -19 1 2 5897.64 6011.97 65.91 o -17 1 2 2448.77 2433.98 32.02 o -15 1 2 2925.98 3108.01 32.26 o -13 1 2 11613.47 11391.09 93.17 o -11 1 2 13816.52 13779.35 121.25 o -9 1 2 30160.40 27986.01 224.51 o -7 1 2 18635.90 18053.63 162.61 o -5 1 2 6787.12 6526.95 63.76 o -3 1 2 12666.98 12573.48 146.61 o -1 1 2 3455.24 3376.43 46.23 o 1 1 2 53947.59 42306.69 410.50 o 3 1 2 33344.48 29969.04 251.76 o 5 1 2 8053.07 8031.38 71.60 o 7 1 2 24991.57 24606.90 198.27 o 9 1 2 26398.47 25719.46 239.04 o 11 1 2 3138.20 2945.82 36.50 o 13 1 2 3413.65 3347.49 41.20 o 15 1 2 4112.78 4291.59 56.45 o 17 1 2 3032.42 3176.46 50.64 o 19 1 2 5248.37 5293.02 95.48 o 21 1 2 1578.94 1617.90 43.93 o 23 1 2 1086.00 1069.17 50.84 o 25 1 2 753.29 813.71 115.62 o 27 1 2 394.39 396.56 52.05 o -30 2 2 115.28 120.50 23.97 o -28 2 2 86.06 72.76 17.56 o -26 2 2 377.98 379.39 26.24 o -24 2 2 290.21 282.37 22.19 o -22 2 2 1229.14 1304.82 34.94 o -20 2 2 4006.94 4028.92 62.15 o -18 2 2 1176.16 1253.68 21.44 o -16 2 2 2514.63 2665.11 36.09 o -14 2 2 4664.27 4954.34 51.19 o -12 2 2 3943.45 4037.98 38.03 o -10 2 2 6068.10 5936.22 67.05 o -8 2 2 2501.80 2343.47 233.87 o -6 2 2 5100.85 5101.55 84.81 o -4 2 2 9194.07 9868.65 108.61 o -2 2 2 8097.49 8480.66 87.08 o 0 2 2 6186.50 6223.11 69.97 o 2 2 2 7482.40 7755.61 75.80 o 4 2 2 2958.36 3491.77 38.74 o 6 2 2 3741.51 3286.70 44.87 o 8 2 2 5800.85 6221.81 65.47 o 10 2 2 154.63 145.92 6.06 o 12 2 2 436.04 474.60 15.07 o 14 2 2 802.47 776.81 21.94 o 16 2 2 678.27 607.67 90.45 o 18 2 2 1311.32 1334.92 43.03 o 20 2 2 786.38 698.19 38.54 o 22 2 2 1069.95 1031.43 62.77 o 24 2 2 930.59 880.65 48.20 o 26 2 2 423.68 386.44 36.31 o -27 3 2 28.04 35.77 15.72 o -25 3 2 56.98 55.03 16.02 o -23 3 2 3.91 6.19 7.03 o -21 3 2 1.47 3.32 6.66 o -19 3 2 110.13 107.70 13.74 o -17 3 2 411.40 387.10 22.20 o -15 3 2 3460.26 3412.32 51.30 o -13 3 2 190.97 186.91 10.49 o -11 3 2 0.56 0.50 3.10 o -9 3 2 446.06 504.05 12.48 o -7 3 2 69.22 68.82 4.13 o -5 3 2 957.94 1004.60 16.87 o -3 3 2 1234.60 1323.35 30.40 o -1 3 2 1240.68 1196.93 26.73 o 1 3 2 474.79 488.68 12.84 o 3 3 2 24.24 37.95 7.00 o 5 3 2 169.91 152.82 11.36 o 7 3 2 557.94 636.58 16.24 o 9 3 2 1280.51 1336.64 27.07 o 11 3 2 838.97 772.76 22.26 o 13 3 2 2030.73 1898.64 39.60 o 15 3 2 15.58 15.78 5.96 o 17 3 2 196.29 191.75 15.15 o 19 3 2 32.51 26.67 9.97 o 21 3 2 1.00 -2.40 7.62 o 23 3 2 5.30 12.65 13.54 o 25 3 2 29.64 54.58 18.97 o -24 4 2 32.09 19.17 10.98 o -22 4 2 280.49 279.63 22.32 o -20 4 2 867.32 894.57 34.68 o -18 4 2 1588.89 1546.66 46.49 o -16 4 2 1060.70 1091.51 49.25 o -14 4 2 1826.13 1884.37 43.02 o -12 4 2 866.69 920.87 27.72 o -10 4 2 191.17 205.27 15.64 o -8 4 2 194.49 193.28 10.63 o -6 4 2 858.01 917.43 21.88 o -4 4 2 3441.40 3590.22 92.10 o -2 4 2 3082.93 3147.26 55.83 o 0 4 2 1902.94 1875.11 34.52 o 2 4 2 1733.03 1779.67 33.79 o 4 4 2 763.55 771.89 20.70 o 6 4 2 103.53 99.99 9.47 o 8 4 2 126.26 185.15 30.38 o 10 4 2 903.95 819.30 41.01 o 12 4 2 126.96 158.08 13.85 o 14 4 2 626.08 668.03 25.87 o 16 4 2 269.02 278.21 33.25 o 18 4 2 26.54 35.17 11.35 o 20 4 2 109.00 117.04 17.21 o 22 4 2 235.57 200.93 23.92 o -19 5 2 428.27 427.73 26.35 o -17 5 2 959.42 980.45 37.39 o -15 5 2 1781.85 1722.06 61.03 o -13 5 2 2048.50 1988.89 53.53 o -11 5 2 3255.54 3120.72 71.62 o -9 5 2 5296.17 5167.73 103.17 o -7 5 2 4582.26 4551.20 79.34 o -5 5 2 1966.03 1901.68 42.70 o -3 5 2 1612.05 1572.31 37.78 o -1 5 2 1773.38 1660.86 39.24 o 1 5 2 2070.44 2055.51 45.21 o 3 5 2 2674.61 2607.55 53.26 o 5 5 2 1787.59 1839.83 42.67 o 7 5 2 789.13 845.66 48.50 o 9 5 2 1200.90 1261.37 36.78 o 11 5 2 1454.51 1414.81 40.27 o 13 5 2 1218.04 1130.07 43.33 o 15 5 2 1013.46 985.49 35.18 o 17 5 2 1354.83 1425.56 50.57 o -12 6 2 1700.92 1591.47 92.28 o -10 6 2 2471.68 2422.75 64.98 o -8 6 2 2085.08 1973.87 56.72 o -6 6 2 2951.92 2711.39 68.78 o -4 6 2 2954.60 3151.48 65.18 o -2 6 2 2781.05 2753.26 59.59 o 0 6 2 1552.79 1563.10 51.40 o 2 6 2 1079.60 1160.33 41.39 o 4 6 2 1824.58 1804.78 53.97 o 6 6 2 2629.83 2395.68 65.17 o 8 6 2 2763.66 2658.29 114.36 o -31 1 3 151.50 144.67 20.09 o -29 1 3 205.67 206.90 16.37 o -27 1 3 20.90 8.02 6.61 o -25 1 3 7.21 6.80 5.61 o -23 1 3 59.86 71.90 8.16 o -21 1 3 348.44 378.98 13.41 o -19 1 3 2988.11 3122.36 39.71 o -17 1 3 1596.58 1644.57 24.49 o -15 1 3 4046.29 3803.38 38.07 o -13 1 3 10597.23 11664.77 100.09 o -11 1 3 9796.21 9997.72 85.82 o -9 1 3 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