#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2205525.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_2205525_Fobs loop_ _publ_author_name 'Gao, Shan' 'Su, Hong' 'Huo, Li Hua' 'Ng, Seik Weng' _publ_section_title ; catena-Poly[[diaquacadmium(II)]-\m-4-(carboxylatomethylsulfanyl)phenoxyacetato] ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m725 _journal_page_last m726 _journal_volume 61 _journal_year 2005 _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 94.642 _cell_angle_gamma 90.000 _cell_length_a 11.9907 _cell_length_b 5.4860 _cell_length_c 18.8944 _exptl_crystal_F_000 768.00 _reflns_d_resolution_high 0.8411 _[local]_cod_data_source_file kp6025Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' kp6025 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 363.69 _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 13701.94 14477.98 102.88 o 4 0 0 1525.94 1590.11 20.60 o 6 0 0 28059.71 31980.84 270.32 o 8 0 0 11852.24 11883.92 170.01 o 10 0 0 16958.97 16147.41 418.90 o 12 0 0 2337.90 2425.05 40.32 o 14 0 0 606.20 598.28 30.72 o 1 1 0 2045.38 1914.96 18.55 o 3 1 0 753.23 792.27 10.64 o 5 1 0 3977.75 4366.74 34.60 o 7 1 0 15.78 195.21 23.89 o 9 1 0 3263.74 3369.80 34.21 o 11 1 0 1044.18 1159.81 44.63 o 13 1 0 369.33 393.77 29.73 o 0 2 0 1120.48 914.91 18.09 o 2 2 0 3200.05 3257.48 30.07 o 4 2 0 12455.64 12413.94 243.36 o 6 2 0 8244.72 8177.00 135.21 o 8 2 0 2482.88 2536.31 24.34 o 10 2 0 1266.71 1165.91 15.48 o 12 2 0 1692.10 1638.18 19.34 o 1 3 0 18527.12 19576.90 119.43 o 3 3 0 15207.75 16359.86 136.49 o 5 3 0 4887.91 4534.94 63.00 o 7 3 0 10743.11 11103.65 105.68 o 9 3 0 5129.20 4362.90 69.25 o 0 4 0 226.68 251.46 54.73 o 2 4 0 2721.98 2523.36 24.46 o 4 4 0 2069.10 2060.47 19.41 o 6 4 0 437.95 434.58 24.47 o 1 5 0 1404.04 1430.23 19.14 o 3 5 0 5250.10 5262.79 46.89 o 5 5 0 6138.42 6022.15 77.68 o 0 6 0 234.04 484.72 27.23 o 2 6 0 810.32 702.01 21.19 o 4 6 0 1316.24 1278.83 43.74 o -13 1 1 2759.17 2787.64 34.56 o -11 1 1 3424.51 3323.76 32.04 o -9 1 1 3337.23 3293.37 31.79 o -7 1 1 16784.98 17926.86 119.82 o -5 1 1 19569.94 20196.03 141.46 o -3 1 1 26052.38 26647.63 145.30 o -1 1 1 20656.85 21004.50 120.15 o 1 1 1 8952.66 9487.86 71.19 o 3 1 1 23031.72 24012.60 199.42 o 5 1 1 29758.99 31789.95 273.10 o 7 1 1 8870.73 8610.68 61.56 o 9 1 1 2954.70 2866.47 34.07 o 11 1 1 4569.44 4577.03 63.81 o 13 1 1 3758.30 3497.21 45.17 o -12 2 1 285.42 282.44 10.29 o -10 2 1 933.53 1020.63 13.58 o -8 2 1 3017.57 3074.25 29.99 o -6 2 1 8506.44 8395.39 109.16 o -4 2 1 17252.58 18459.46 109.73 o -2 2 1 3630.63 3562.80 33.44 o 0 2 1 83.53 66.33 11.98 o 2 2 1 12884.26 13537.07 123.86 o 4 2 1 18518.33 19581.76 413.84 o 6 2 1 2748.42 2920.58 45.66 o 8 2 1 2013.67 1914.87 21.30 o 10 2 1 1079.11 1080.35 15.65 o 12 2 1 847.86 836.57 39.70 o -9 3 1 7744.92 7490.71 150.48 o -5 3 1 38.20 229.57 17.44 o -3 3 1 12518.49 12743.91 147.58 o -1 3 1 9030.24 8914.98 73.62 o 1 3 1 11027.56 11762.78 68.83 o 3 3 1 468.29 526.15 12.52 o 5 3 1 92.91 168.70 28.12 o 9 3 1 1747.56 1756.82 38.01 o 11 3 1 854.37 780.00 18.22 o -6 4 1 3016.18 2861.22 43.74 o -4 4 1 4265.39 4577.15 42.78 o -2 4 1 10877.32 10991.66 77.67 o 0 4 1 12508.72 13010.11 93.57 o 2 4 1 5451.17 5570.06 46.00 o 4 4 1 4525.43 4234.85 45.67 o 6 4 1 3760.60 3715.67 67.17 o 8 4 1 4546.13 4472.76 72.38 o -5 5 1 10.69 101.13 145.23 o -3 5 1 0.76 55.26 8.90 o -1 5 1 825.70 944.93 14.62 o 1 5 1 400.18 457.25 14.64 o 3 5 1 136.21 158.83 6.73 o 5 5 1 1.55 16.14 19.79 o 7 5 1 33.86 69.25 13.02 o -4 6 1 1186.90 1303.82 32.28 o -2 6 1 2858.66 2497.00 27.01 o 0 6 1 5289.02 5122.99 41.82 o 2 6 1 1213.20 1446.92 21.70 o 4 6 1 2439.86 2565.98 63.52 o -12 0 2 9499.39 9662.53 166.10 o -10 0 2 10194.97 10188.56 128.83 o -8 0 2 12891.93 13977.17 110.21 o -6 0 2 17058.40 17844.46 134.01 o -4 0 2 16133.85 16745.77 123.99 o -2 0 2 132272.75 131938.14 1329.27 o 2 0 2 9045.33 8855.50 92.23 o 4 0 2 32261.37 34522.61 693.56 o 6 0 2 13526.77 12680.57 111.85 o 8 0 2 8580.63 8315.05 108.84 o 10 0 2 3194.33 3178.32 68.21 o 12 0 2 2445.73 2398.89 56.50 o 14 0 2 1339.24 1566.29 28.38 o -13 1 2 246.38 330.44 26.56 o -11 1 2 335.96 481.77 18.64 o -9 1 2 86.99 106.75 8.28 o -7 1 2 108.65 206.22 9.20 o -5 1 2 41.15 177.77 5.89 o -3 1 2 2577.05 2546.25 23.76 o -1 1 2 176.34 190.00 6.01 o 1 1 2 224.78 362.28 7.29 o 3 1 2 6170.57 6023.37 194.51 o 5 1 2 805.43 894.92 20.47 o 7 1 2 1680.89 1523.30 17.40 o 9 1 2 3034.58 3074.59 34.43 o 11 1 2 782.08 754.18 17.84 o 13 1 2 468.77 487.18 19.22 o -12 2 2 1792.05 1608.95 43.22 o -10 2 2 1508.04 1613.63 33.32 o -8 2 2 1256.57 1268.46 18.52 o -6 2 2 8266.05 8028.64 150.11 o -4 2 2 5979.26 6312.66 78.84 o -2 2 2 2778.81 2610.12 21.11 o 0 2 2 4790.10 4580.68 35.65 o 2 2 2 11201.64 10505.20 160.31 o 4 2 2 24440.89 25149.46 459.72 o 6 2 2 4256.55 4250.59 53.84 o 8 2 2 3060.80 2906.81 25.34 o 10 2 2 6825.01 6985.14 49.46 o 12 2 2 3171.96 3362.52 39.65 o -9 3 2 10216.05 10880.95 198.38 o -7 3 2 4459.86 4213.46 90.08 o -5 3 2 6485.92 6693.59 204.08 o -3 3 2 20080.58 21160.86 246.59 o -1 3 2 10795.77 11047.99 86.89 o 1 3 2 12883.22 13086.20 125.45 o 3 3 2 8372.93 8086.75 134.90 o 5 3 2 4957.49 4952.84 97.89 o 7 3 2 5311.41 4860.16 102.58 o 9 3 2 1932.29 1987.35 31.33 o 11 3 2 951.47 1025.25 24.47 o -4 4 2 2095.70 1911.65 23.00 o -2 4 2 1192.72 1303.38 69.67 o 0 4 2 436.01 501.62 78.06 o 2 4 2 988.96 976.57 11.68 o 4 4 2 522.93 547.77 17.58 o 6 4 2 34.46 597.24 44.26 o -7 5 2 2596.49 2738.85 72.90 o -5 5 2 4911.77 4364.81 56.05 o -3 5 2 2425.50 2519.53 26.51 o -1 5 2 2122.53 2408.58 25.61 o 1 5 2 6597.26 6249.49 53.77 o 3 5 2 5115.20 5366.19 53.43 o 5 5 2 4385.99 4653.45 90.08 o 7 5 2 2795.01 2599.31 53.63 o -4 6 2 516.71 520.17 19.27 o -2 6 2 621.83 828.27 17.89 o 0 6 2 928.89 701.66 16.38 o 2 6 2 503.28 676.37 19.21 o 4 6 2 339.74 482.68 35.41 o -13 1 3 3081.36 3120.64 53.92 o -11 1 3 3384.36 3289.75 64.57 o -9 1 3 5353.59 5195.94 42.08 o -7 1 3 9197.57 8814.51 64.30 o -5 1 3 22073.92 23263.51 139.09 o -3 1 3 11573.51 11441.47 80.05 o -1 1 3 17504.75 18546.95 156.49 o 1 1 3 54958.97 56640.34 364.77 o 3 1 3 6043.93 5647.96 58.63 o 5 1 3 16441.00 16577.04 193.42 o 7 1 3 10441.37 10917.64 77.75 o 9 1 3 6665.09 6522.53 51.44 o 11 1 3 6331.06 5953.77 59.37 o 13 1 3 810.21 899.52 72.83 o -12 2 3 1159.93 1221.03 30.72 o -10 2 3 2114.48 2166.61 50.51 o -8 2 3 4939.38 5212.92 244.90 o -6 2 3 916.74 885.08 13.83 o -4 2 3 6944.42 6963.59 90.64 o -2 2 3 18539.42 19682.04 109.35 o 0 2 3 1623.30 1512.78 15.21 o 2 2 3 14804.39 15963.96 140.28 o 4 2 3 856.07 804.38 27.76 o 6 2 3 1763.68 1814.50 276.46 o 8 2 3 10108.97 10282.56 95.28 o 10 2 3 633.75 571.85 24.95 o 12 2 3 647.90 587.95 15.11 o -11 3 3 811.51 630.56 18.22 o -9 3 3 1524.16 1450.13 26.03 o -7 3 3 1711.07 1978.81 266.36 o -5 3 3 5556.73 5310.79 52.91 o -3 3 3 4370.10 4269.00 46.38 o -1 3 3 605.14 624.43 11.18 o 1 3 3 3920.81 3843.63 35.59 o 3 3 3 7460.97 7234.51 123.25 o 5 3 3 3112.21 3087.11 70.22 o 7 3 3 1001.56 1058.51 32.55 o 9 3 3 938.48 1096.28 95.53 o 11 3 3 485.28 433.22 24.47 o -6 4 3 8032.90 8663.17 135.09 o -4 4 3 6504.47 6390.46 74.13 o -2 4 3 5121.60 5210.01 49.39 o 0 4 3 5811.90 5881.54 54.06 o 2 4 3 8643.97 8437.79 69.83 o 4 4 3 9961.90 9357.40 163.50 o 6 4 3 4538.53 4511.30 99.45 o -5 5 3 18.10 94.62 5.19 o -3 5 3 22.04 47.90 9.83 o -1 5 3 314.89 444.72 32.72 o 1 5 3 140.52 259.94 50.59 o 3 5 3 5.95 29.04 6.14 o 5 5 3 470.38 466.62 19.41 o 7 5 3 13.50 35.93 11.46 o -4 6 3 1359.75 1166.88 35.93 o -2 6 3 3900.69 4097.31 43.53 o 0 6 3 2876.10 2956.95 43.21 o 2 6 3 1436.85 1626.32 19.52 o 4 6 3 2684.37 2478.21 67.19 o -14 0 4 2052.49 2006.24 70.81 o -12 0 4 3812.86 3752.53 55.19 o -10 0 4 3867.58 3938.72 52.17 o -8 0 4 18328.88 18616.21 167.85 o -6 0 4 34756.00 37483.14 278.94 o -4 0 4 3751.88 3257.27 36.48 o -2 0 4 10695.94 10633.65 231.71 o 0 0 4 21979.75 21774.64 229.97 o 2 0 4 20154.46 20564.26 217.36 o 4 0 4 27633.62 28237.57 638.63 o 6 0 4 7097.17 6950.84 82.07 o 8 0 4 370.32 472.76 15.23 o 10 0 4 3333.63 3185.07 121.06 o 12 0 4 3837.61 4250.97 52.34 o -13 1 4 8.63 656.65 476.96 o -11 1 4 350.06 388.27 21.93 o -9 1 4 1510.47 1549.41 124.71 o -7 1 4 1253.18 1141.14 24.72 o -5 1 4 8285.80 8774.89 64.46 o -3 1 4 4.01 211.85 13.43 o -1 1 4 7684.83 8198.03 101.54 o 1 1 4 47350.36 50759.30 374.54 o 3 1 4 22671.73 24651.98 216.22 o 5 1 4 877.29 729.78 14.45 o 7 1 4 1958.76 2260.06 203.46 o 9 1 4 455.53 583.23 81.40 o 11 1 4 1698.78 1865.53 39.59 o 13 1 4 985.48 1037.04 18.17 o -12 2 4 1628.99 1797.44 51.03 o -10 2 4 909.74 956.71 22.14 o -8 2 4 4219.06 4090.08 42.91 o -6 2 4 4869.66 4872.30 43.19 o -4 2 4 4734.05 5013.53 288.23 o -2 2 4 21435.63 23073.73 182.94 o 0 2 4 21942.01 22400.10 185.44 o 2 2 4 22662.79 24605.99 164.27 o 4 2 4 4918.81 5065.88 80.19 o 6 2 4 7589.18 7445.10 107.70 o 8 2 4 15757.65 14004.61 3087.24 o 10 2 4 3918.81 3801.37 35.68 o 12 2 4 1448.39 1233.04 16.31 o -11 3 4 3677.76 3776.08 64.57 o -9 3 4 4810.46 4775.33 54.09 o -7 3 4 2016.86 2096.01 23.78 o -5 3 4 8556.30 8408.17 81.96 o -3 3 4 8695.52 8562.96 64.20 o -1 3 4 5290.60 5138.98 36.94 o 1 3 4 7159.01 7210.16 52.15 o 3 3 4 3692.98 3782.88 51.03 o 5 3 4 2647.59 2405.07 50.81 o 7 3 4 3182.43 3101.78 97.89 o 9 3 4 1591.92 887.61 824.52 o 11 3 4 1412.14 1372.72 128.95 o -6 4 4 82.57 118.58 51.55 o -4 4 4 1051.33 858.98 373.01 o -2 4 4 1978.22 1939.60 23.96 o 0 4 4 25.41 49.84 10.41 o 2 4 4 7.02 21.70 7.88 o 4 4 4 114.98 196.45 69.77 o 6 4 4 449.57 557.35 134.60 o -5 5 4 3615.24 3706.39 44.91 o -3 5 4 3311.08 3721.24 45.77 o -1 5 4 10444.42 9753.66 86.83 o 1 5 4 5019.60 5319.42 45.12 o 3 5 4 2613.95 2640.49 27.28 o 5 5 4 6129.72 5943.34 67.30 o 7 5 4 4104.45 3894.27 72.38 o -4 6 4 626.09 685.88 35.37 o -2 6 4 1374.66 1276.63 21.97 o 0 6 4 237.47 850.80 276.90 o 2 6 4 1.37 31.30 8.39 o 4 6 4 35.12 11.06 13.64 o -13 1 5 2235.20 2132.50 42.18 o -11 1 5 5377.81 4974.63 44.60 o -9 1 5 3671.32 3701.58 41.96 o -7 1 5 7107.57 7377.53 68.71 o -5 1 5 9622.63 9142.12 59.33 o -3 1 5 23797.52 24958.99 186.48 o -1 1 5 70426.80 71539.66 758.65 o 1 1 5 1109.14 939.73 24.38 o 3 1 5 5422.17 4725.28 37.31 o 5 1 5 30079.33 31955.72 466.94 o 7 1 5 7608.38 7487.96 77.33 o 9 1 5 5822.51 5519.58 49.32 o 11 1 5 2400.31 2529.45 39.24 o 13 1 5 1377.26 1526.61 30.51 o -12 2 5 1424.13 1367.09 63.00 o -10 2 5 3903.39 3848.13 61.70 o -8 2 5 69.42 132.28 17.38 o -6 2 5 327.99 388.16 11.49 o -4 2 5 20758.10 21613.60 136.73 o -2 2 5 10546.17 10871.79 80.17 o 0 2 5 5413.16 5206.22 40.09 o 2 2 5 173.61 172.13 10.27 o 4 2 5 1304.78 1156.86 18.21 o 6 2 5 12098.58 12660.84 154.67 o 8 2 5 3500.99 3341.74 79.09 o 10 2 5 449.07 517.00 48.67 o 12 2 5 536.54 558.82 15.37 o -11 3 5 603.98 641.54 14.98 o -9 3 5 3280.83 3275.01 39.26 o -7 3 5 3246.79 3142.91 90.03 o -5 3 5 3107.82 3101.48 90.70 o -3 3 5 219.04 244.55 10.97 o -1 3 5 472.31 399.79 8.48 o 1 3 5 10230.54 10268.56 73.93 o 3 3 5 6510.49 6874.41 106.47 o 5 3 5 1222.80 1237.75 55.61 o 7 3 5 209.25 1055.18 517.83 o 9 3 5 413.68 709.66 113.51 o 11 3 5 1569.42 1501.23 48.95 o -8 4 5 8290.06 8260.17 91.30 o -6 4 5 5579.64 5399.56 65.71 o -4 4 5 3254.99 3160.80 33.87 o -2 4 5 3571.08 3596.59 36.60 o 0 4 5 6928.90 6991.05 54.90 o 2 4 5 16848.69 16786.52 167.90 o 4 4 5 6117.49 6148.90 76.52 o 6 4 5 2403.12 2421.82 39.04 o 8 4 5 2539.95 2384.27 78.10 o 10 4 5 1888.26 1649.56 38.53 o -5 5 5 1.87 85.63 47.64 o -3 5 5 12.35 131.31 42.19 o -1 5 5 2.70 358.83 138.76 o 1 5 5 28.78 36.17 8.92 o 3 5 5 414.23 411.21 10.59 o 5 5 5 127.17 888.67 363.61 o 7 5 5 166.48 1687.57 94.77 o -4 6 5 1675.38 1716.10 28.79 o -2 6 5 2992.15 2951.44 31.59 o 0 6 5 1806.50 1938.63 21.57 o 2 6 5 1660.62 1635.41 29.43 o 4 6 5 1698.60 1549.27 31.44 o -14 0 6 1340.43 1232.48 63.52 o -12 0 6 2417.83 2601.18 37.12 o -10 0 6 5031.17 5012.10 54.25 o -8 0 6 12816.66 12767.92 118.36 o -6 0 6 7940.17 7685.72 74.70 o -4 0 6 3614.38 3241.08 44.18 o -2 0 6 3757.65 3497.77 54.26 o 0 0 6 8702.70 7856.21 93.70 o 2 0 6 21354.62 21023.28 227.45 o 4 0 6 16284.91 16596.53 177.63 o 6 0 6 3197.46 3035.55 48.33 o 8 0 6 1632.27 1599.56 35.02 o 10 0 6 8670.58 8844.34 100.19 o 12 0 6 6164.66 5967.57 68.93 o -13 1 6 83.95 193.08 86.87 o -11 1 6 486.32 557.25 63.96 o -9 1 6 2563.02 2411.71 67.86 o -7 1 6 7230.78 7377.78 53.07 o -5 1 6 1370.15 1454.38 14.53 o -3 1 6 184.89 305.54 14.72 o -1 1 6 14953.87 15621.63 121.93 o 1 1 6 20732.22 21158.34 159.89 o 3 1 6 9027.47 9464.28 83.77 o 5 1 6 44.80 97.92 9.72 o 7 1 6 512.73 496.89 68.89 o 9 1 6 2763.59 2944.14 31.25 o 11 1 6 246.41 471.75 141.79 o 13 1 6 302.67 337.12 40.67 o -12 2 6 1486.41 1425.14 33.94 o -10 2 6 2405.55 2191.21 34.82 o -8 2 6 4938.80 4942.92 48.88 o -6 2 6 4912.77 4670.53 41.09 o -4 2 6 19887.56 20539.67 234.10 o -2 2 6 20473.29 21199.51 209.21 o 0 2 6 10611.00 11349.20 90.53 o 2 2 6 13452.18 14433.30 180.25 o 4 2 6 7611.82 7135.95 76.81 o 6 2 6 11568.01 11606.50 112.63 o 8 2 6 5166.35 4865.72 47.72 o 10 2 6 1964.79 1828.90 18.55 o 12 2 6 1031.00 1156.17 58.23 o -11 3 6 2566.70 2486.44 40.03 o -9 3 6 1586.15 1543.79 24.01 o -7 3 6 2025.31 2141.46 113.31 o -5 3 6 4846.26 5105.09 107.40 o -3 3 6 3797.04 3631.25 28.22 o -1 3 6 2953.06 3060.21 30.15 o 1 3 6 3115.72 3113.97 27.02 o 3 3 6 4048.80 3941.28 40.02 o 5 3 6 3313.81 3209.97 89.04 o 7 3 6 3169.83 3026.45 63.00 o 9 3 6 2446.19 2109.85 71.18 o 11 3 6 1445.34 1310.06 67.69 o -8 4 6 321.98 259.93 12.87 o -6 4 6 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