#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/22/2222290.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_2222290_Fobs loop_ _publ_author_name 'Yan, Liu-Shui' 'Huang, De-He' 'Liu, Chong-Bo' _publ_section_title ; Poly[\m-5-ammonioisophthalato-aqua-\m-oxalato-dysprosium(III)] ; _journal_coeditor_code DN2450 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m750 _journal_volume 65 _journal_year 2009 _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 118.478 _cell_angle_gamma 90.000 _cell_length_a 19.9507 _cell_length_b 9.3967 _cell_length_c 13.5980 _exptl_crystal_F_000 1704.00 _reflns_d_resolution_high 0.8255 _[local]_cod_data_source_file dn2450Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' A in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 710.73 _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 0 117.06 1206.94 89.44 o 4 0 0 56436.11 64845.08 6506.47 o 6 0 0 154.51 821.96 338.94 o 8 0 0 229488.45 243745.28 23730.68 o 10 0 0 16332.91 17986.94 2329.70 o 12 0 0 105150.96 111416.73 9814.66 o 14 0 0 33113.44 34168.64 3400.37 o 16 0 0 36546.18 34338.62 5758.32 o 18 0 0 22830.59 20037.65 3281.14 o 20 0 0 17021.16 16838.77 2637.97 o 1 1 0 92648.76 91720.16 4647.56 o 3 1 0 158273.75 161347.36 9855.83 o 5 1 0 36182.32 30448.25 5246.73 o 7 1 0 59166.16 55810.86 4270.43 o 9 1 0 5745.56 5594.48 496.62 o 11 1 0 96222.92 84465.29 14807.80 o 13 1 0 2274.22 2532.98 240.93 o 15 1 0 65162.66 64051.50 6009.32 o 17 1 0 278.61 337.50 113.26 o 19 1 0 42600.52 42365.86 2591.92 o 21 1 0 2916.63 3081.85 279.48 o 0 2 0 75484.86 67245.92 4428.99 o 2 2 0 35.50 178.04 46.74 o 4 2 0 204612.81 215057.06 9372.23 o 6 2 0 17628.90 18264.18 1087.33 o 8 2 0 42459.71 43388.11 2065.59 o 10 2 0 3676.90 3347.72 325.44 o 12 2 0 36972.35 37247.93 2044.47 o 14 2 0 36086.14 35852.04 1810.47 o 16 2 0 19997.99 20956.30 1294.22 o 18 2 0 19877.07 18900.76 804.22 o 20 2 0 5185.83 5286.58 340.07 o 1 3 0 4741.16 4293.03 173.33 o 3 3 0 16935.53 16266.21 767.86 o 5 3 0 112433.55 115359.52 4064.28 o 7 3 0 43085.50 41015.25 2465.09 o 9 3 0 154.35 211.20 60.94 o 11 3 0 5309.17 5300.83 272.58 o 13 3 0 14100.24 15455.52 977.76 o 15 3 0 6878.45 4127.81 1700.00 o 17 3 0 301.19 275.16 159.00 o 19 3 0 2608.76 2723.38 298.08 o 0 4 0 17486.31 18023.70 966.67 o 2 4 0 6669.37 6193.23 166.78 o 4 4 0 8.69 141.73 65.95 o 6 4 0 24.58 135.18 43.57 o 8 4 0 7004.92 6993.29 232.29 o 10 4 0 1580.71 1628.66 142.45 o 12 4 0 3.69 43.83 91.11 o 14 4 0 329.23 361.86 127.04 o 16 4 0 673.96 823.81 163.29 o 18 4 0 26.09 61.24 146.93 o 1 5 0 22807.45 20992.55 783.69 o 3 5 0 34236.30 33812.77 1317.19 o 5 5 0 13346.04 13839.10 654.82 o 7 5 0 4108.57 4208.14 225.67 o 9 5 0 1057.80 1335.26 137.53 o 11 5 0 16064.75 16593.24 745.91 o 13 5 0 11426.81 11495.98 680.16 o 15 5 0 17574.74 18243.11 974.02 o 17 5 0 534.80 482.56 192.61 o 19 5 0 932.23 777.00 225.95 o 0 6 0 32041.30 30314.73 1747.52 o 2 6 0 18.56 147.34 71.22 o 4 6 0 67559.82 62638.28 2737.14 o 6 6 0 3679.02 3800.59 204.02 o 8 6 0 17658.63 17717.47 786.64 o 10 6 0 5122.76 5540.90 255.75 o 12 6 0 10201.07 10951.13 414.91 o 14 6 0 17594.28 18634.74 660.25 o 16 6 0 13758.51 13583.46 736.86 o 18 6 0 14963.42 14674.04 632.08 o 1 7 0 30550.87 29562.62 1057.62 o 3 7 0 85184.67 84671.20 4575.63 o 5 7 0 34754.32 33904.59 1405.21 o 7 7 0 44505.86 43324.38 1960.31 o 9 7 0 16716.92 16975.02 772.55 o 11 7 0 67615.00 67332.88 3057.67 o 13 7 0 230.93 315.68 146.08 o 15 7 0 30784.35 32343.61 1276.30 o 0 8 0 117440.99 117256.60 10205.70 o 2 8 0 1702.61 1826.67 204.34 o 4 8 0 53829.89 52139.57 2487.35 o 6 8 0 5583.65 5305.32 264.19 o 8 8 0 94652.75 92328.45 4261.63 o 10 8 0 11204.33 11893.88 737.39 o 12 8 0 25516.06 25330.71 1189.27 o 14 8 0 10249.31 9709.58 447.34 o 1 9 0 20115.71 20379.97 646.71 o 3 9 0 32067.43 32346.81 1138.07 o 5 9 0 17847.30 17410.11 730.63 o 7 9 0 46287.81 48131.36 2228.93 o 9 9 0 5744.71 6374.28 317.65 o 11 9 0 34251.24 34200.74 1590.19 o 13 9 0 35.65 70.38 156.76 o 0 10 0 15023.02 15226.70 740.45 o 2 10 0 8.26 214.49 154.37 o 4 10 0 34458.91 35095.53 1316.92 o 6 10 0 4197.98 4415.53 326.83 o 8 10 0 27740.86 29622.00 1544.36 o 10 10 0 2946.33 3132.03 260.11 o 1 11 0 5742.05 7167.76 414.58 o 3 11 0 6758.94 7115.38 407.04 o 5 11 0 2735.38 3030.26 301.20 o -21 1 1 1786.74 1756.35 230.17 o -19 1 1 8297.32 7797.08 336.58 o -17 1 1 908.28 895.61 141.34 o -15 1 1 4375.45 4459.70 337.68 o -13 1 1 1843.16 1771.36 149.66 o -11 1 1 25309.03 26922.43 1455.83 o -9 1 1 56.29 37.89 36.80 o -7 1 1 40721.89 46435.11 2058.95 o -5 1 1 20648.35 22482.72 744.33 o -3 1 1 50334.83 52135.28 1379.40 o -1 1 1 5248.62 4501.93 822.61 o 1 1 1 51239.06 37892.70 9643.23 o 3 1 1 282.78 291.57 37.48 o 5 1 1 34147.03 35040.26 1827.52 o 7 1 1 26665.46 26537.73 2007.05 o 9 1 1 33398.32 25112.41 4528.80 o 11 1 1 2159.78 1939.75 309.65 o 13 1 1 3515.96 1668.81 1064.68 o 15 1 1 6883.75 6652.94 750.67 o 17 1 1 1148.00 1068.53 174.22 o 19 1 1 4340.55 4131.99 297.70 o -20 2 1 4716.73 4575.62 318.28 o -18 2 1 40459.23 39198.56 2153.35 o -16 2 1 296.46 179.35 99.75 o -14 2 1 10888.61 11590.15 624.68 o -12 2 1 4042.53 3982.46 193.01 o -10 2 1 51547.60 52117.79 2082.49 o -8 2 1 103467.78 111349.15 2848.67 o -6 2 1 14153.01 10611.29 1879.99 o -4 2 1 76536.69 76607.52 1924.39 o -2 2 1 12535.20 12407.62 241.12 o 0 2 1 51788.67 42297.75 7082.56 o 2 2 1 3863.41 3883.80 245.58 o 4 2 1 67499.80 63396.98 4004.89 o 6 2 1 115.55 153.36 47.19 o 8 2 1 110258.05 109052.32 5956.31 o 10 2 1 2513.76 2556.73 142.53 o 12 2 1 36867.90 37630.61 2172.09 o 14 2 1 11565.84 12067.59 444.18 o 16 2 1 51186.41 38205.02 8893.71 o 18 2 1 3091.59 2838.56 252.41 o 20 2 1 11846.49 11548.00 557.95 o -21 3 1 15005.47 14298.03 812.29 o -19 3 1 35987.19 34056.65 2585.14 o -17 3 1 8791.12 8741.07 791.83 o -15 3 1 42125.56 43066.10 2357.22 o -13 3 1 22675.91 22167.53 1478.22 o -11 3 1 60513.09 49196.51 7985.81 o -9 3 1 1009.91 1136.81 89.16 o -7 3 1 177513.47 175489.38 5364.25 o -5 3 1 14198.63 14551.88 486.31 o -3 3 1 127463.59 118839.79 3366.41 o -1 3 1 17641.01 16104.99 595.53 o 1 3 1 106498.48 93875.76 5368.61 o 3 3 1 60275.82 56757.07 2886.00 o 5 3 1 140895.56 140583.11 8169.11 o 7 3 1 40655.72 39227.85 2427.86 o 9 3 1 59033.31 55606.27 3321.88 o 11 3 1 71637.62 73831.73 3586.38 o 13 3 1 21866.59 23521.69 1186.03 o 15 3 1 34815.89 33914.80 2636.88 o 17 3 1 7489.08 6935.71 659.30 o 19 3 1 34130.19 31500.82 2101.51 o -20 4 1 1343.09 1360.12 254.96 o -18 4 1 35208.82 32631.56 2236.72 o -16 4 1 10086.33 9991.39 923.01 o -14 4 1 56882.56 55141.54 3307.31 o -12 4 1 33626.08 33737.89 912.28 o -10 4 1 53503.46 54791.64 2560.28 o -8 4 1 67893.35 68329.46 2176.93 o -6 4 1 37104.66 35763.79 755.27 o -4 4 1 243987.23 231906.83 7502.43 o -2 4 1 46490.11 43029.59 1579.64 o 0 4 1 152277.20 123304.95 4476.26 o 2 4 1 41245.97 39368.63 1834.72 o 4 4 1 169004.25 158800.97 8178.13 o 6 4 1 784.77 736.07 95.60 o 8 4 1 112604.69 112520.01 5982.06 o 10 4 1 505.98 500.75 109.49 o 12 4 1 102914.70 104809.18 5420.09 o 14 4 1 2379.04 2115.26 203.88 o 16 4 1 42687.21 42028.25 1852.30 o 18 4 1 6472.99 6717.95 613.75 o -19 5 1 11403.62 10683.24 1079.24 o -17 5 1 13853.67 12696.12 699.87 o -15 5 1 69430.58 67720.97 4360.67 o -13 5 1 3401.39 3402.61 282.70 o -11 5 1 31329.50 31028.29 1150.19 o -9 5 1 769.48 923.91 121.43 o -7 5 1 83928.09 81183.46 2986.67 o -5 5 1 1512.43 1382.26 97.77 o -3 5 1 102434.48 92014.15 3137.58 o -1 5 1 29286.13 27721.22 1169.91 o 1 5 1 101606.01 86965.30 3661.02 o 3 5 1 34104.95 32840.09 1802.01 o 5 5 1 83172.00 81557.44 4381.22 o 7 5 1 46349.65 46018.70 2157.07 o 9 5 1 21821.98 22593.67 1096.04 o 11 5 1 60776.99 61438.13 3531.88 o 13 5 1 36524.28 36760.89 1841.95 o 15 5 1 37787.70 37119.35 2331.84 o 17 5 1 3838.70 3897.00 348.43 o -18 6 1 29141.11 28395.04 1806.49 o -16 6 1 4082.31 4583.33 305.32 o -14 6 1 25475.21 25625.93 1329.39 o -12 6 1 19898.62 20078.12 1193.19 o -10 6 1 18812.31 18814.56 696.53 o -8 6 1 11419.49 11470.76 377.19 o -6 6 1 20589.17 20191.84 636.48 o -4 6 1 33553.48 31651.46 1505.83 o -2 6 1 10440.48 10072.08 338.65 o 0 6 1 88495.80 77832.23 3300.11 o 2 6 1 4419.86 3269.28 825.10 o 4 6 1 55894.66 53316.38 2505.21 o 6 6 1 14.59 165.67 97.35 o 8 6 1 43909.28 42117.59 1929.45 o 10 6 1 87.95 129.92 101.93 o 12 6 1 28735.01 28376.84 1314.54 o 14 6 1 1381.74 1776.52 216.05 o 16 6 1 22483.17 22487.20 1630.08 o -17 7 1 141.47 109.64 181.34 o -15 7 1 5709.20 5713.97 339.38 o -13 7 1 12.84 130.96 129.93 o -11 7 1 23135.70 22017.72 979.06 o -9 7 1 0.58 82.48 102.47 o -7 7 1 3523.37 3383.02 207.69 o -5 7 1 191.86 248.96 109.44 o -3 7 1 31177.86 29828.94 1041.55 o -1 7 1 3601.45 3671.03 202.24 o 1 7 1 33169.34 30578.97 1789.16 o 3 7 1 2465.08 2316.07 173.61 o 5 7 1 3158.08 3346.16 210.28 o 7 7 1 4452.70 4493.51 287.88 o 9 7 1 18281.60 17776.87 844.30 o 11 7 1 3917.11 4029.26 252.54 o 13 7 1 1306.35 1218.35 198.60 o 15 7 1 3007.48 3411.84 331.17 o -14 8 1 5.63 32.73 133.79 o -12 8 1 8.16 -9.49 121.22 o -10 8 1 653.78 835.28 158.30 o -8 8 1 33.12 32.61 103.81 o -6 8 1 2158.60 2127.64 186.05 o -4 8 1 3723.22 4002.81 266.59 o -2 8 1 3.59 71.91 126.58 o 0 8 1 2209.32 2430.89 228.69 o 2 8 1 5130.66 4878.08 250.36 o 4 8 1 619.64 877.19 147.81 o 6 8 1 0.17 -30.34 100.59 o 8 8 1 436.24 412.19 136.05 o 10 8 1 142.48 119.66 119.00 o 12 8 1 9.53 36.66 135.93 o 14 8 1 179.74 158.23 155.98 o -13 9 1 767.55 1130.23 217.44 o -11 9 1 5801.85 6023.30 426.11 o -9 9 1 67.22 172.29 127.21 o -7 9 1 1813.24 2436.27 243.29 o -5 9 1 1717.28 1739.82 212.84 o -3 9 1 10772.06 10463.60 431.24 o -1 9 1 5178.04 5071.89 308.54 o 1 9 1 13269.31 13250.71 1099.92 o 3 9 1 1012.18 833.28 182.27 o 5 9 1 1710.09 1737.10 186.07 o 7 9 1 7226.77 6884.90 319.08 o 9 9 1 2775.84 2980.23 240.21 o 11 9 1 5331.01 5686.22 318.13 o -10 10 1 13722.83 14969.15 784.28 o -8 10 1 6503.64 6687.06 557.00 o -6 10 1 4603.96 4806.98 411.56 o -4 10 1 8072.73 8443.76 422.10 o -2 10 1 13867.13 14021.06 505.26 o 0 10 1 38798.45 40242.39 1190.72 o 2 10 1 792.37 554.49 175.72 o 4 10 1 9378.05 10196.99 526.39 o 6 10 1 209.45 285.84 164.29 o 8 10 1 25161.37 27162.77 1740.64 o -5 11 1 485.05 596.62 195.07 o -3 11 1 38322.59 41662.98 1728.43 o -1 11 1 2749.48 3408.75 310.45 o 1 11 1 36414.78 37810.66 1274.13 o 3 11 1 16268.63 16908.14 1264.70 o -22 0 2 32604.51 27292.23 1358.68 o -20 0 2 4295.55 4321.57 478.86 o -18 0 2 64835.01 58868.43 7984.77 o -16 0 2 286.38 41.02 162.30 o -14 0 2 84814.95 79543.84 8558.60 o -12 0 2 4772.71 4856.55 506.11 o -10 0 2 119611.48 129188.60 10975.77 o -8 0 2 13363.31 15691.80 1078.55 o -6 0 2 64669.98 68336.80 5164.90 o -4 0 2 34369.37 34846.29 2771.13 o -2 0 2 182176.03 174340.48 1276.28 o 0 0 2 108558.80 114200.52 21177.66 o 2 0 2 31796.22 34246.46 3344.09 o 4 0 2 86797.90 91828.72 8957.36 o 6 0 2 19041.69 14723.39 3526.71 o 8 0 2 205266.47 211891.02 23871.76 o 10 0 2 7988.56 8484.75 1044.58 o 12 0 2 90874.70 92163.59 9544.26 o 14 0 2 7339.37 7648.19 728.23 o 16 0 2 43374.89 41267.39 6786.88 o 18 0 2 403.46 168.34 191.27 o -21 1 2 44394.76 43921.25 2216.90 o -19 1 2 11663.99 11866.91 653.76 o -17 1 2 45654.23 43787.04 2499.93 o -15 1 2 32177.97 29619.69 1867.82 o -13 1 2 43934.42 45678.13 2616.82 o -11 1 2 95284.91 102744.27 5277.65 o -9 1 2 7000.16 7979.34 384.86 o -7 1 2 78553.41 83480.23 2865.00 o -5 1 2 24120.29 25046.14 555.05 o -3 1 2 279854.12 268805.62 3854.61 o -1 1 2 3486.93 3825.08 285.17 o 1 1 2 264169.53 253790.34 15191.51 o 3 1 2 18307.03 18490.46 928.46 o 5 1 2 105571.79 88061.34 12816.27 o 7 1 2 20880.95 21971.63 1813.56 o 9 1 2 130046.29 133766.06 9108.01 o 11 1 2 38291.23 38025.93 3544.04 o 13 1 2 55305.99 58078.90 2340.71 o 15 1 2 20973.11 17606.03 2618.71 o 17 1 2 19711.39 20010.62 1198.06 o 19 1 2 22031.84 21599.59 1443.86 o -22 2 2 13445.73 13402.66 841.81 o -20 2 2 4380.23 4481.34 326.22 o -18 2 2 36541.82 35930.99 1811.03 o -16 2 2 10.91 29.22 69.21 o -14 2 2 36603.27 37363.20 1715.46 o -12 2 2 1178.35 1179.30 92.34 o -10 2 2 35119.02 36877.80 955.63 o -8 2 2 1117.37 1084.85 70.25 o -6 2 2 112486.24 112839.20 3332.03 o -4 2 2 52635.19 51102.46 1218.39 o -2 2 2 3854.81 4619.58 474.41 o 0 2 2 5867.99 5979.60 305.53 o 2 2 2 41647.70 41559.42 2455.17 o 4 2 2 97941.42 95589.87 5808.58 o 6 2 2 5851.05 5431.75 263.66 o 8 2 2 62012.36 62723.38 2993.91 o 10 2 2 3257.29 3315.69 144.17 o 12 2 2 38205.14 38985.40 1858.80 o 14 2 2 2233.26 2475.24 167.07 o 16 2 2 29284.35 30875.91 1677.13 o 18 2 2 91.00 78.62 134.79 o -21 3 2 2049.13 2022.09 286.60 o -19 3 2 772.14 1211.14 220.26 o -17 3 2 10711.45 10007.65 742.48 o -15 3 2 8722.05 8751.13 554.12 o -13 3 2 6255.60 6286.06 310.14 o -11 3 2 8756.40 8844.17 464.45 o -9 3 2 5279.76 4812.75 682.20 o -7 3 2 48499.10 49589.52 1283.24 o -5 3 2 3006.52 3294.54 116.04 o -3 3 2 19171.11 19159.39 410.60 o -1 3 2 83.62 123.11 45.75 o 1 3 2 33486.63 31957.82 2133.86 o 3 3 2 5398.87 5951.02 440.99 o 5 3 2 40883.84 39975.34 1807.43 o 7 3 2 566.28 733.70 77.71 o 9 3 2 16213.02 17265.60 1012.81 o 11 3 2 2527.85 2824.21 249.80 o 13 3 2 11951.35 12502.16 855.94 o 15 3 2 7499.60 7326.20 391.78 o 17 3 2 4070.18 3709.64 389.32 o -20 4 2 1078.12 1296.52 248.93 o -18 4 2 138.19 153.25 148.86 o -16 4 2 142.70 247.20 143.43 o -14 4 2 1658.60 1800.74 182.49 o -12 4 2 688.57 810.09 125.45 o -10 4 2 318.07 365.43 74.11 o -8 4 2 993.36 1249.08 93.12 o -6 4 2 1.56 33.29 52.90 o -4 4 2 491.98 562.11 70.35 o -2 4 2 6415.83 6329.53 227.41 o 0 4 2 33.91 110.17 49.14 o 2 4 2 86.29 206.58 72.17 o 4 4 2 27.52 54.51 66.41 o 6 4 2 2138.37 2464.49 149.66 o 8 4 2 657.93 946.75 192.46 o 10 4 2 6.89 -40.77 86.13 o 12 4 2 2273.27 2386.73 184.26 o 14 4 2 10.90 38.25 100.83 o 16 4 2 1166.48 1191.41 192.36 o 18 4 2 179.29 349.73 225.00 o -19 5 2 90.25 195.30 170.70 o -17 5 2 8511.65 8372.64 447.66 o -15 5 2 14939.34 14727.58 809.53 o -13 5 2 112.48 246.13 120.59 o -11 5 2 388.57 516.82 113.68 o -9 5 2 1615.55 1577.84 139.11 o -7 5 2 24436.19 23766.69 668.02 o -5 5 2 36.54 6.65 59.97 o -3 5 2 22327.48 20473.38 611.34 o -1 5 2 1222.76 1221.01 93.32 o 1 5 2 14119.25 12013.58 536.54 o 3 5 2 222.22 279.92 86.73 o 5 5 2 18756.83 17888.12 821.43 o 7 5 2 4329.47 4847.22 315.89 o 9 5 2 5754.19 5978.21 280.90 o 11 5 2 2840.22 2872.17 204.57 o 13 5 2 6925.31 7196.72 302.35 o 15 5 2 182.48 313.09 140.50 o 17 5 2 2140.98 2183.43 311.64 o -18 6 2 19935.90 18711.95 1058.78 o -16 6 2 1649.06 1776.57 215.66 o -14 6 2 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