#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/30/2203014.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_2203014_Fobs loop_ _publ_author_name 'Tao, Jun' 'Yin, Xin' 'Huang, Rong-Bin' 'Zheng, Lan-Sun' 'Ng, Seik Weng' _publ_section_title ; Poly[[aqua(1-aza-4-azoniabicyclo[2.2.2]octane)cadmate(II)]-\m-5-sulfatoisophthalato] ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m473 _journal_page_last m475 _journal_volume 59 _journal_year 2003 _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 113.408 _cell_angle_gamma 90.000 _cell_length_a 18.5885 _cell_length_b 8.8265 _cell_length_c 21.7607 _exptl_crystal_F_000 1952.00 _reflns_d_resolution_high 0.7512 _[local]_cod_data_source_file ya6165Isup2.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 635.51 _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 3382.40 3330.74 79.02 o 4 0 0 266.65 403.17 50.28 o 6 0 0 1012.55 1153.67 78.05 o 8 0 0 219999.80 227803.28 2603.51 o 10 0 0 1189.33 1184.77 97.01 o 12 0 0 5686.02 5784.03 198.85 o 14 0 0 13501.94 13058.30 416.93 o 16 0 0 20663.96 21232.32 417.31 o 18 0 0 7770.05 8077.56 548.78 o 1 1 0 46926.46 50643.47 402.89 o 3 1 0 25093.77 25184.21 287.10 o 5 1 0 90149.30 93289.62 520.14 o 7 1 0 33090.09 33292.72 248.29 o 9 1 0 827.70 793.52 57.72 o 11 1 0 21558.71 22034.68 249.31 o 13 1 0 4983.97 5004.79 138.35 o 15 1 0 17596.82 17310.68 319.12 o 17 1 0 456.42 524.84 87.97 o 19 1 0 8439.95 8726.26 606.45 o 21 1 0 61.49 104.14 142.31 o 0 2 0 11512.41 11459.28 280.08 o 2 2 0 112793.88 116617.08 777.55 o 4 2 0 127988.84 127201.60 1464.11 o 6 2 0 647.44 698.25 54.61 o 8 2 0 58883.88 62111.21 630.39 o 10 2 0 15608.60 16473.42 287.44 o 12 2 0 34461.16 34322.85 322.80 o 14 2 0 4235.02 4088.44 171.12 o 16 2 0 1118.92 1316.56 134.83 o 18 2 0 5461.96 5416.19 256.48 o 20 2 0 1639.90 1740.39 208.32 o 22 2 0 4589.88 5063.00 529.13 o 1 3 0 25166.03 25099.93 336.04 o 3 3 0 95671.21 103058.02 605.76 o 5 3 0 26969.43 28816.22 440.77 o 7 3 0 35106.48 35380.42 676.06 o 9 3 0 16511.10 17492.42 454.07 o 11 3 0 8300.22 8153.88 292.02 o 13 3 0 3820.42 3625.80 194.64 o 15 3 0 15191.24 15483.24 398.73 o 17 3 0 9.81 23.45 61.85 o 19 3 0 5145.39 5276.23 339.04 o 21 3 0 248.07 289.48 129.20 o 0 4 0 72274.61 78520.88 954.11 o 2 4 0 2716.49 2836.43 146.32 o 4 4 0 5366.04 5282.29 160.98 o 6 4 0 1898.06 1868.72 97.26 o 8 4 0 17357.67 17534.03 629.89 o 10 4 0 2724.73 2781.78 125.67 o 12 4 0 127.93 180.94 93.02 o 14 4 0 6354.61 6235.50 338.11 o 16 4 0 5604.40 5418.68 333.43 o 18 4 0 3886.29 4171.32 312.49 o 20 4 0 1343.07 1258.81 199.57 o 1 5 0 4043.71 4513.45 196.44 o 3 5 0 5180.56 4899.02 174.43 o 5 5 0 10008.69 10202.56 216.01 o 7 5 0 163.58 297.39 59.41 o 9 5 0 32.16 40.46 63.07 o 11 5 0 6217.54 5932.15 464.47 o 13 5 0 488.67 534.82 135.29 o 15 5 0 5872.35 5317.10 338.33 o 17 5 0 49.10 107.38 97.35 o 19 5 0 1690.97 1848.70 236.45 o 0 6 0 6679.96 7244.32 378.20 o 2 6 0 118.48 241.74 108.36 o 4 6 0 6218.08 6377.63 211.02 o 6 6 0 319.58 376.31 66.75 o 8 6 0 5622.76 5229.35 436.20 o 10 6 0 2504.33 2493.13 225.54 o 12 6 0 2340.79 2138.74 221.65 o 14 6 0 52.18 160.11 103.33 o 16 6 0 1267.82 1320.90 201.36 o 18 6 0 585.80 671.60 174.53 o 1 7 0 2617.77 2589.95 185.91 o 3 7 0 4047.86 4069.39 191.83 o 5 7 0 1809.85 1957.35 125.92 o 7 7 0 3443.56 3611.36 262.84 o 9 7 0 201.49 299.20 114.84 o 11 7 0 1626.12 1593.52 201.20 o 13 7 0 412.63 361.90 133.82 o 15 7 0 5.64 61.79 95.57 o 17 7 0 2.07 48.74 138.09 o 0 8 0 421.02 642.68 170.58 o 2 8 0 776.32 801.27 132.60 o 4 8 0 433.38 423.46 125.55 o 6 8 0 1215.82 1331.94 180.54 o 8 8 0 213.79 250.67 113.68 o 10 8 0 136.61 145.20 98.96 o 12 8 0 66.90 158.90 109.25 o 14 8 0 1140.75 1425.69 213.89 o 1 9 0 1050.85 1323.22 248.89 o 3 9 0 373.01 344.70 120.88 o 5 9 0 1106.89 978.89 168.16 o 7 9 0 784.53 921.02 168.56 o 9 9 0 29.99 79.61 91.31 o 11 9 0 565.55 584.79 157.56 o 13 9 0 7.95 81.39 140.53 o 2 10 0 1077.19 1148.09 247.59 o 4 10 0 1636.82 1786.38 221.32 o 6 10 0 3.62 40.18 84.13 o 8 10 0 2358.18 2413.18 264.64 o 10 10 0 2241.19 2267.95 265.12 o 3 11 0 1324.62 1678.35 305.58 o 5 11 0 877.07 1231.92 279.26 o 7 11 0 2145.64 1895.23 360.01 o -21 1 1 87.37 159.53 160.83 o -19 1 1 1919.92 1812.96 199.15 o -17 1 1 588.79 648.87 91.09 o -15 1 1 2392.60 2227.78 117.05 o -13 1 1 12781.63 13002.61 208.53 o -11 1 1 1902.89 1702.76 81.14 o -9 1 1 135.20 155.79 37.17 o -7 1 1 7312.40 8218.77 126.24 o -5 1 1 16207.67 15337.60 147.00 o -3 1 1 46338.00 47095.50 540.44 o -1 1 1 1.49 151.02 34.78 o 1 1 1 383.02 384.45 35.52 o 3 1 1 26343.66 26786.27 377.18 o 5 1 1 151.89 347.81 37.94 o 7 1 1 382.98 525.15 46.60 o 9 1 1 446.13 669.07 55.43 o 11 1 1 2120.12 2039.36 89.33 o 13 1 1 843.12 773.53 68.73 o 15 1 1 552.57 624.16 76.54 o 17 1 1 258.45 260.41 85.29 o 19 1 1 622.33 634.07 206.00 o -22 2 1 1119.50 1126.32 278.45 o -20 2 1 310.75 359.63 127.32 o -18 2 1 0.55 16.53 58.84 o -16 2 1 675.92 748.69 109.38 o -14 2 1 836.20 895.05 90.99 o -12 2 1 1189.33 1177.04 82.09 o -10 2 1 23933.17 25215.77 278.57 o -8 2 1 20866.87 22264.11 361.35 o -6 2 1 8379.42 9021.84 189.11 o -4 2 1 588.95 616.62 52.27 o -2 2 1 166001.55 171800.86 974.49 o 0 2 1 2987.60 2888.10 110.04 o 2 2 1 2717.90 2934.09 98.20 o 4 2 1 7795.30 8689.66 132.40 o 6 2 1 38723.27 42565.12 773.84 o 8 2 1 8979.72 9331.07 211.79 o 10 2 1 17751.57 18572.05 224.68 o 12 2 1 773.49 759.03 66.15 o 14 2 1 1301.87 1363.50 111.54 o 16 2 1 118.32 129.14 72.79 o 18 2 1 1403.64 1447.57 148.79 o 20 2 1 4.49 40.29 116.16 o -21 3 1 607.37 730.13 161.29 o -19 3 1 1522.49 1558.67 200.68 o -17 3 1 1783.55 1833.00 204.85 o -15 3 1 12759.52 12334.65 447.37 o -13 3 1 3712.83 3644.87 156.79 o -11 3 1 8.84 76.62 39.98 o -9 3 1 8598.38 8892.99 189.90 o -7 3 1 6696.55 6600.70 199.64 o -5 3 1 47905.81 51533.87 669.02 o -3 3 1 30595.52 32377.19 617.57 o -1 3 1 40513.93 42316.95 440.91 o 1 3 1 14969.89 16131.96 323.53 o 3 3 1 53710.21 56586.26 965.08 o 5 3 1 10.31 66.15 33.29 o 7 3 1 11882.40 11850.09 243.68 o 9 3 1 703.21 789.93 67.51 o 11 3 1 16330.76 16315.91 298.02 o 13 3 1 1411.47 1319.60 131.28 o 15 3 1 4815.81 4642.29 232.17 o 17 3 1 1311.85 1469.02 152.30 o 19 3 1 888.54 1034.75 140.88 o 21 3 1 1015.80 1020.72 276.67 o -20 4 1 4982.08 5098.27 353.93 o -18 4 1 1303.22 1364.28 194.82 o -16 4 1 7802.27 7613.28 388.96 o -14 4 1 54.54 114.85 87.68 o -12 4 1 16455.80 16290.24 492.22 o -10 4 1 1306.12 1461.65 147.20 o -8 4 1 4308.47 4033.58 159.83 o -6 4 1 20303.99 19889.38 418.84 o -4 4 1 89476.73 92989.84 675.72 o -2 4 1 2632.38 2785.76 148.50 o 0 4 1 58934.39 65762.76 615.25 o 2 4 1 26453.60 26880.22 334.22 o 4 4 1 12162.39 11903.04 300.53 o 6 4 1 2372.60 2230.23 103.29 o 8 4 1 8740.65 8788.40 491.96 o 10 4 1 18562.24 18156.58 319.94 o 12 4 1 101.47 165.08 74.07 o 14 4 1 8645.97 8728.76 314.37 o 16 4 1 945.50 1033.81 168.26 o 18 4 1 5927.97 6076.73 369.56 o 20 4 1 8.92 5.75 84.07 o -19 5 1 3684.91 3928.99 323.09 o -17 5 1 1467.95 1579.14 208.68 o -15 5 1 3077.09 3192.39 266.85 o -13 5 1 18017.99 17358.70 550.63 o -11 5 1 3576.91 3766.21 258.56 o -9 5 1 2134.73 2435.27 147.17 o -7 5 1 275.32 335.17 60.89 o -5 5 1 92533.59 97293.59 1283.89 o -3 5 1 5018.19 5086.68 214.71 o -1 5 1 7177.74 7320.15 267.57 o 1 5 1 4993.60 5471.95 211.62 o 3 5 1 43366.10 45204.53 724.36 o 5 5 1 217.19 266.61 63.77 o 7 5 1 28650.40 29598.42 447.28 o 9 5 1 4911.15 4604.66 274.25 o 11 5 1 3832.63 3808.63 264.88 o 13 5 1 2949.55 3060.79 254.42 o 15 5 1 7510.50 7480.68 519.38 o 17 5 1 4004.24 4250.46 319.52 o 19 5 1 2005.43 2143.91 250.48 o -18 6 1 255.19 398.04 148.91 o -16 6 1 11609.42 11931.22 522.35 o -14 6 1 2500.60 2361.33 240.20 o -12 6 1 13790.13 13037.05 491.54 o -10 6 1 8345.15 8215.02 379.04 o -8 6 1 57785.22 59259.80 780.21 o -6 6 1 546.54 562.56 74.16 o -4 6 1 8791.83 8644.77 216.16 o -2 6 1 14312.28 14856.31 381.55 o 0 6 1 38087.63 39131.46 578.83 o 2 6 1 11811.35 12360.25 334.20 o 4 6 1 4915.41 5099.29 193.23 o 6 6 1 22953.38 22696.55 433.72 o 8 6 1 16882.24 16415.98 507.10 o 10 6 1 11830.46 11047.96 440.25 o 12 6 1 946.76 971.64 164.11 o 14 6 1 9004.13 8861.61 438.76 o 16 6 1 366.47 415.34 145.06 o 18 6 1 6014.26 6329.35 558.37 o -17 7 1 845.05 747.28 177.63 o -15 7 1 6136.83 5968.70 385.75 o -13 7 1 12591.58 12957.08 531.32 o -11 7 1 2622.91 2834.58 253.70 o -9 7 1 6190.38 5578.33 324.64 o -7 7 1 10935.76 10409.38 416.66 o -5 7 1 28939.51 28931.07 413.19 o -3 7 1 226.46 266.78 89.13 o -1 7 1 8879.68 8870.47 345.71 o 1 7 1 1487.87 1481.41 147.03 o 3 7 1 20186.17 20227.71 594.80 o 5 7 1 0.89 38.65 55.36 o 7 7 1 9254.09 9320.52 408.10 o 9 7 1 1214.38 1294.89 179.08 o 11 7 1 9764.06 9564.43 445.12 o 13 7 1 2182.29 2166.46 240.09 o 15 7 1 2451.84 2664.42 275.60 o -14 8 1 171.91 227.07 117.96 o -12 8 1 12282.98 12683.42 537.01 o -10 8 1 215.67 235.13 112.79 o -8 8 1 4585.13 4532.59 308.93 o -6 8 1 7625.49 7445.57 370.16 o -4 8 1 21127.87 21107.70 447.64 o -2 8 1 3612.63 3469.72 231.45 o 0 8 1 17420.16 16604.40 466.61 o 2 8 1 13122.34 12938.91 347.96 o 4 8 1 6962.55 6749.23 336.28 o 6 8 1 6067.13 5608.57 335.14 o 8 8 1 119.92 134.52 95.54 o 10 8 1 10582.20 10368.70 477.06 o 12 8 1 359.60 362.65 138.78 o 14 8 1 8049.04 8198.30 466.27 o -13 9 1 3817.77 3818.24 333.26 o -11 9 1 274.72 334.50 134.40 o -9 9 1 8363.39 8649.80 443.37 o -7 9 1 4148.58 4191.35 309.97 o -5 9 1 8871.92 8414.86 410.19 o -3 9 1 366.03 386.85 123.90 o -1 9 1 14080.91 13724.55 456.38 o 1 9 1 3044.87 2635.34 263.67 o 3 9 1 10254.52 10182.69 621.89 o 5 9 1 229.02 256.76 117.14 o 7 9 1 3347.79 3308.40 283.82 o 9 9 1 43.87 65.76 89.71 o 11 9 1 5718.83 5828.33 393.10 o -10 10 1 1043.32 1302.74 209.40 o -8 10 1 6390.56 6373.80 399.00 o -6 10 1 19.31 33.91 85.96 o -4 10 1 1722.46 1795.65 296.49 o -2 10 1 2805.97 3005.47 361.47 o 0 10 1 4351.52 4521.69 442.54 o 2 10 1 1567.56 1630.91 290.47 o 4 10 1 2835.51 2721.41 265.76 o 6 10 1 2954.86 3372.40 297.26 o 8 10 1 2783.81 2765.95 282.49 o 10 10 1 2997.51 2990.04 435.06 o -7 11 1 241.32 256.20 177.73 o -5 11 1 6651.85 7062.04 582.90 o 3 11 1 6106.90 6648.10 569.90 o 5 11 1 437.70 525.73 160.33 o 7 11 1 1831.46 1850.72 361.31 o -20 0 2 7895.31 8203.79 583.22 o -18 0 2 10094.19 10057.14 396.24 o -16 0 2 18334.13 18532.62 493.12 o -14 0 2 1715.33 1720.28 126.47 o -12 0 2 36.31 155.36 56.53 o -10 0 2 56845.72 56792.59 904.81 o -8 0 2 53531.48 52712.39 716.54 o -6 0 2 54697.36 54993.21 551.66 o -4 0 2 15631.48 15196.49 226.61 o -2 0 2 126514.16 125311.61 3860.97 o 0 0 2 7130.48 7181.77 190.24 o 2 0 2 297411.53 296935.31 3381.92 o 4 0 2 4033.83 4208.32 116.17 o 6 0 2 22427.54 22646.93 341.60 o 8 0 2 31409.98 35096.65 639.41 o 10 0 2 86679.96 94494.54 1383.25 o 12 0 2 334.20 360.03 74.99 o 14 0 2 17415.06 16844.45 845.86 o 16 0 2 5690.90 6040.31 304.48 o -23 1 2 581.59 734.15 261.56 o -21 1 2 7487.41 8439.68 629.85 o -19 1 2 3940.93 4045.67 229.34 o -17 1 2 14768.67 14715.21 284.41 o -15 1 2 611.51 676.35 75.79 o -13 1 2 28399.81 28636.09 297.79 o -11 1 2 39.38 124.02 36.71 o -9 1 2 70474.81 71956.89 432.57 o -7 1 2 44486.90 46075.45 355.60 o -5 1 2 84347.83 83699.88 941.28 o -3 1 2 35944.94 36538.66 301.97 o -1 1 2 51540.15 56296.76 367.92 o 1 1 2 24078.82 26609.53 352.27 o 3 1 2 86586.05 84555.44 1254.60 o 5 1 2 29824.03 29939.96 366.97 o 7 1 2 14585.34 14464.31 173.32 o 9 1 2 39058.19 39715.86 523.63 o 11 1 2 2211.32 2329.04 95.02 o 13 1 2 20307.28 21061.88 273.27 o 15 1 2 3509.43 3389.30 144.74 o 17 1 2 17584.48 18602.15 546.87 o 19 1 2 143.13 207.62 161.16 o -22 2 2 279.88 357.88 134.26 o -20 2 2 10588.27 10891.54 463.93 o -18 2 2 2610.00 2497.40 228.15 o -16 2 2 2316.07 2369.65 139.07 o -14 2 2 6718.96 6943.59 206.58 o -12 2 2 37478.68 37854.79 474.86 o -10 2 2 43191.91 45741.96 447.26 o -8 2 2 7574.00 7599.46 157.54 o -6 2 2 52297.08 52659.97 371.87 o -4 2 2 15728.18 14769.87 231.16 o -2 2 2 187685.14 193506.89 867.62 o 0 2 2 34676.23 35496.90 590.62 o 2 2 2 31784.58 31034.71 578.41 o 4 2 2 2665.48 2909.28 99.14 o 6 2 2 117661.50 127266.45 2089.16 o 8 2 2 1712.62 2168.92 82.17 o 10 2 2 17886.74 18486.35 227.05 o 12 2 2 9238.26 9837.16 211.70 o 14 2 2 18657.23 19159.56 350.10 o 16 2 2 7350.96 7270.39 282.13 o 18 2 2 4794.67 4786.97 247.54 o 20 2 2 5373.40 5837.43 535.79 o -21 3 2 1566.61 1473.59 208.03 o -19 3 2 71.07 98.54 95.41 o -17 3 2 18746.65 19396.60 586.48 o -15 3 2 398.44 351.82 115.13 o -13 3 2 14529.21 14359.90 361.00 o -11 3 2 3848.71 3833.66 173.96 o -9 3 2 32314.87 33860.98 424.35 o -7 3 2 1609.83 1630.23 84.66 o -5 3 2 71613.95 73923.79 666.06 o -3 3 2 15500.88 15335.87 241.16 o -1 3 2 24438.20 24197.45 342.30 o 1 3 2 4780.32 4728.82 158.91 o 3 3 2 13864.31 13815.12 476.70 o 5 3 2 36164.57 37971.40 1009.91 o 7 3 2 5603.92 5579.23 195.11 o 9 3 2 7004.04 6876.68 251.57 o 11 3 2 2045.79 2099.00 123.95 o 13 3 2 8184.54 8184.39 284.74 o 15 3 2 939.09 899.49 122.39 o 17 3 2 8538.56 9122.41 335.54 o 19 3 2 269.81 400.45 108.91 o 21 3 2 2512.94 2759.83 410.69 o -20 4 2 1294.84 1255.97 196.86 o -18 4 2 4237.44 4209.59 309.36 o -16 4 2 2762.34 2918.28 251.13 o -14 4 2 2602.60 2653.48 228.74 o -12 4 2 9028.38 9484.54 507.27 o -10 4 2 22149.34 23788.15 1152.72 o -8 4 2 2779.05 2512.29 110.78 o -6 4 2 20908.33 21660.53 327.21 o -4 4 2 49535.93 53484.28 504.83 o -2 4 2 15247.40 14744.10 310.22 o 0 4 2 7368.80 7981.27 224.59 o 2 4 2 22081.25 23295.43 308.73 o 4 4 2 1172.68 1282.55 104.06 o 6 4 2 9704.70 9565.36 228.26 o 8 4 2 2613.62 2615.55 131.37 o 10 4 2 12408.88 12200.04 310.74 o 12 4 2 1447.92 1421.37 138.27 o 14 4 2 4018.23 3956.37 222.71 o 16 4 2 2614.81 2834.24 203.50 o 18 4 2 3075.95 3132.66 277.20 o 20 4 2 1755.57 1714.42 225.71 o -19 5 2 1490.40 1763.64 227.85 o -17 5 2 2045.53 1969.25 227.88 o -15 5 2 1856.22 1768.63 208.35 o -13 5 2 14722.16 15216.02 876.05 o -11 5 2 654.38 653.32 127.84 o -9 5 2 3613.64 3666.30 209.65 o -7 5 2 10711.69 10570.91 274.66 o -5 5 2 40388.19 42457.07 418.72 o -3 5 2 2940.82 3200.93 147.74 o -1 5 2 10863.50 10930.63 298.79 o 1 5 2 179.27 153.16 65.51 o 3 5 2 10972.30 12099.30 279.82 o 5 5 2 12.31 99.28 51.04 o 7 5 2 2874.34 2799.41 195.22 o 9 5 2 1042.38 1021.97 113.81 o 11 5 2 65.58 119.07 87.94 o 13 5 2 4082.74 4191.19 291.72 o 15 5 2 260.36 370.71 131.10 o 17 5 2 1238.79 1250.31 195.26 o 19 5 2 71.47 125.61 111.24 o -18 6 2 13.55 33.77 92.33 o -16 6 2 332.50 370.57 136.75 o -14 6 2 778.48 788.90 156.86 o -12 6 2 178.47 228.84 108.08 o -10 6 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