#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/48/2204850.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_2204850_Fobs loop_ _publ_author_name 'Nika, Wassiliki' 'Pantenburg, Ingo' 'Meyer, Gerd' _publ_section_title ; Poly[[[triaquaerbium(III)]-\m~3~-succinato] chloride dihydrate] ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m138 _journal_page_last m140 _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 109.954 _cell_angle_gamma 90.000 _cell_length_a 13.0467 _cell_length_b 11.6893 _cell_length_c 7.8244 _exptl_crystal_F_000 780.00 _reflns_d_resolution_high 0.7561 _[local]_cod_data_source_file cf6390Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ersucci in C 2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 399.04 _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 87529.60 85911.58 942.90 o 4 0 0 24956.66 24154.66 430.08 o 6 0 0 76361.99 71532.66 4156.96 o 8 0 0 61703.20 58620.63 420.72 o 10 0 0 22229.71 21369.38 268.29 o 12 0 0 18087.09 18308.08 621.25 o 14 0 0 25527.51 26273.87 1213.11 o 16 0 0 11311.92 10141.65 844.42 o 1 1 0 76870.98 74349.99 2014.07 o 3 1 0 19180.50 18028.53 294.14 o 5 1 0 27603.05 25453.64 237.51 o 7 1 0 23680.61 22058.12 786.12 o 9 1 0 13225.93 12711.98 171.68 o 11 1 0 12837.79 12788.34 178.27 o 13 1 0 14529.25 14198.91 200.55 o 15 1 0 8871.87 9575.47 310.99 o 0 2 0 36874.40 35767.16 488.31 o 2 2 0 45845.42 47790.71 364.99 o 4 2 0 7987.28 7834.26 204.25 o 6 2 0 17703.72 16624.84 212.32 o 8 2 0 18391.23 17489.08 182.52 o 10 2 0 9697.43 10071.68 210.88 o 12 2 0 9386.88 9401.62 170.02 o 14 2 0 6336.83 6595.75 224.67 o 16 2 0 6118.89 5422.91 518.29 o 1 3 0 9682.77 9906.68 179.01 o 3 3 0 52096.99 55626.94 484.20 o 5 3 0 18026.05 17486.45 280.95 o 7 3 0 7198.89 6752.94 144.92 o 9 3 0 9740.29 9967.34 176.44 o 11 3 0 9509.91 9860.57 226.22 o 13 3 0 3148.96 3519.24 180.26 o 15 3 0 2514.06 2105.50 300.72 o 0 4 0 14627.55 14824.67 397.55 o 2 4 0 110.89 126.62 112.52 o 4 4 0 14243.94 15105.53 166.84 o 6 4 0 128.61 133.12 93.34 o 8 4 0 52.51 18.29 134.32 o 10 4 0 2097.51 2189.77 135.61 o 12 4 0 96.26 40.85 148.31 o 14 4 0 5.59 196.12 182.05 o 1 5 0 5390.76 5239.84 103.44 o 3 5 0 284.49 295.61 100.00 o 5 5 0 228.43 381.54 92.72 o 7 5 0 403.24 461.52 119.46 o 9 5 0 234.84 210.28 120.46 o 11 5 0 124.76 42.96 129.67 o 13 5 0 515.15 413.91 131.25 o 15 5 0 391.68 304.69 172.71 o 0 6 0 43705.27 42016.91 656.62 o 2 6 0 15573.78 15226.98 140.30 o 4 6 0 4733.41 4804.02 125.87 o 6 6 0 6038.64 5968.87 163.61 o 8 6 0 8047.73 7922.77 130.47 o 10 6 0 5077.29 5336.07 164.64 o 12 6 0 2679.79 2716.11 225.14 o 14 6 0 4759.03 4558.15 240.13 o 1 7 0 20109.01 18855.93 159.13 o 3 7 0 35514.75 33886.70 306.02 o 5 7 0 20398.15 20768.06 248.79 o 7 7 0 5425.93 5747.23 126.75 o 9 7 0 14239.08 14785.40 315.70 o 11 7 0 11060.76 11065.46 491.40 o 13 7 0 7475.20 7718.52 180.92 o 0 8 0 9656.20 9326.52 235.86 o 2 8 0 19530.51 19530.89 280.23 o 4 8 0 17698.34 18012.82 148.44 o 6 8 0 7954.33 8474.12 133.73 o 8 8 0 9821.74 10004.18 164.18 o 10 8 0 10280.85 10240.50 230.93 o 12 8 0 7216.84 6993.17 229.33 o 1 9 0 22907.65 22967.98 283.44 o 3 9 0 41080.25 41598.42 516.52 o 5 9 0 25440.88 26285.13 257.53 o 7 9 0 20391.09 21328.08 349.98 o 9 9 0 15669.54 15833.44 377.26 o 11 9 0 16784.06 16792.41 275.36 o 13 9 0 8187.52 6393.89 329.01 o 0 10 0 13999.82 14091.23 256.41 o 2 10 0 17122.73 16817.41 215.63 o 4 10 0 19844.22 20442.32 237.35 o 6 10 0 19162.44 19500.04 228.48 o 8 10 0 12625.90 12719.94 155.50 o 10 10 0 10214.00 10846.94 273.54 o 12 10 0 7963.10 7363.14 420.90 o 1 11 0 8099.39 8259.48 132.87 o 3 11 0 4282.04 4444.31 123.74 o 5 11 0 10071.07 9945.37 131.05 o 7 11 0 8501.56 8849.36 147.21 o 9 11 0 6363.87 6490.10 147.49 o 11 11 0 2882.42 2731.80 183.87 o 0 12 0 4815.29 4612.05 139.23 o 2 12 0 2972.50 2874.71 123.52 o 4 12 0 4824.43 4784.53 116.34 o 6 12 0 5939.82 6471.87 138.05 o 8 12 0 3741.68 3639.92 326.49 o 10 12 0 1962.96 1964.19 385.13 o 1 13 0 184.27 402.76 123.77 o 3 13 0 68.64 249.86 117.72 o 5 13 0 78.42 287.21 139.28 o 7 13 0 889.83 618.47 139.22 o 0 14 0 472.61 711.21 387.71 o 2 14 0 16.65 -54.17 122.49 o 4 14 0 49.48 72.14 140.21 o 6 14 0 139.48 -61.96 156.98 o 1 15 0 1671.61 1722.68 208.88 o 3 15 0 1457.66 913.36 172.38 o -15 1 1 313.23 421.24 141.76 o -13 1 1 3720.18 3547.20 140.29 o -11 1 1 1805.41 1802.71 118.44 o -9 1 1 3429.41 3270.07 147.01 o -7 1 1 2563.03 2580.73 125.76 o -5 1 1 1511.64 1441.46 142.53 o -3 1 1 9231.93 8659.12 187.79 o -1 1 1 1630.66 1473.88 159.51 o 1 1 1 7272.58 7316.28 209.38 o 3 1 1 6634.98 6762.07 219.86 o 5 1 1 15413.93 15603.56 311.29 o 7 1 1 397.41 312.75 112.74 o 9 1 1 797.36 831.87 123.18 o 11 1 1 2962.62 2942.79 142.02 o 13 1 1 453.87 462.42 149.01 o 15 1 1 931.15 770.70 189.64 o -16 2 1 1660.38 1492.94 300.28 o -14 2 1 10615.86 10837.99 181.31 o -12 2 1 18336.26 18401.09 290.02 o -10 2 1 10478.54 10419.06 301.27 o -8 2 1 19452.68 18523.82 192.49 o -6 2 1 35720.69 33234.28 252.54 o -4 2 1 31135.45 32587.62 305.08 o -2 2 1 15341.48 14219.85 441.42 o 0 2 1 29924.98 30160.29 275.84 o 2 2 1 77232.09 86856.92 1094.61 o 4 2 1 76796.23 78652.13 707.05 o 6 2 1 12960.08 12156.65 367.72 o 8 2 1 6715.30 6390.66 171.49 o 10 2 1 18140.25 18255.62 182.99 o 12 2 1 7950.07 8047.21 165.11 o 14 2 1 2655.64 2920.10 246.13 o -15 3 1 5148.91 5788.34 240.77 o -13 3 1 8989.50 8917.47 278.40 o -11 3 1 18440.92 19068.82 196.26 o -9 3 1 15025.61 14603.44 444.09 o -7 3 1 12280.62 11720.27 292.22 o -5 3 1 9233.21 8480.61 218.07 o -3 3 1 16232.88 16500.63 230.10 o -1 3 1 29409.36 29470.97 223.88 o 1 3 1 3451.63 3284.47 140.59 o 3 3 1 46994.96 50288.80 1207.45 o 5 3 1 33007.50 32467.52 879.89 o 7 3 1 9015.37 8586.55 151.88 o 9 3 1 5925.03 6215.40 262.20 o 11 3 1 8743.72 8933.67 214.28 o 13 3 1 7123.84 7113.46 196.44 o 15 3 1 3726.39 3122.86 236.00 o -16 4 1 6731.27 4232.21 298.76 o -14 4 1 11807.69 11605.41 233.09 o -12 4 1 20520.71 21020.58 192.90 o -10 4 1 25419.60 24957.32 245.09 o -8 4 1 21529.65 21720.08 299.72 o -6 4 1 47275.11 46544.91 686.52 o -4 4 1 40700.73 37684.39 708.32 o -2 4 1 29698.99 29406.30 301.70 o 0 4 1 41672.19 41571.68 543.04 o 2 4 1 90995.24 94249.34 1060.18 o 4 4 1 57638.49 57584.71 594.41 o 6 4 1 21765.22 21882.38 490.62 o 8 4 1 21738.89 22177.31 281.03 o 10 4 1 16554.10 17578.19 282.45 o 12 4 1 13052.03 13943.86 211.41 o 14 4 1 8089.27 8261.12 588.39 o -15 5 1 9395.96 9875.89 224.95 o -13 5 1 12481.44 13074.11 296.80 o -11 5 1 24249.71 25858.63 651.10 o -9 5 1 40055.35 40503.88 472.15 o -7 5 1 28990.65 28807.32 339.27 o -5 5 1 42012.91 41362.99 351.65 o -3 5 1 68808.55 64871.93 877.36 o -1 5 1 58408.35 54893.41 636.88 o 1 5 1 74543.34 71772.23 1227.07 o 3 5 1 44534.03 44269.12 860.15 o 5 5 1 49065.05 47387.79 909.10 o 7 5 1 38836.58 40817.34 669.76 o 9 5 1 19818.49 20337.54 220.59 o 11 5 1 14028.96 13972.68 313.16 o 13 5 1 14258.39 13289.98 568.31 o -14 6 1 4414.11 4330.13 203.58 o -12 6 1 6472.67 6368.97 138.91 o -10 6 1 11226.62 11913.12 226.92 o -8 6 1 15144.98 15060.71 154.64 o -6 6 1 10777.44 10590.07 268.98 o -4 6 1 22807.23 22323.91 386.85 o -2 6 1 12932.63 12355.03 138.53 o 0 6 1 23697.45 22125.43 357.40 o 2 6 1 18668.36 17665.94 230.25 o 4 6 1 6982.17 6905.83 133.63 o 6 6 1 16368.69 16786.09 313.99 o 8 6 1 13981.13 14324.08 146.17 o 10 6 1 7631.99 7951.72 159.42 o 12 6 1 4855.57 4802.13 183.71 o 14 6 1 7975.84 7624.82 239.27 o -13 7 1 3050.67 2962.95 144.27 o -11 7 1 5403.53 5595.33 150.39 o -9 7 1 8953.99 9011.61 146.51 o -7 7 1 14484.51 14940.71 246.27 o -5 7 1 15118.14 15444.27 210.52 o -3 7 1 16263.05 15450.67 215.29 o -1 7 1 22082.61 21207.63 272.33 o 1 7 1 18308.80 17121.35 270.45 o 3 7 1 8244.30 7385.65 161.37 o 5 7 1 6877.54 6602.79 194.30 o 7 7 1 14374.40 15245.48 190.22 o 9 7 1 9991.00 10336.89 151.26 o 11 7 1 4598.42 4941.60 141.34 o 13 7 1 5299.80 4915.36 355.58 o -14 8 1 1089.16 788.48 193.36 o -12 8 1 321.95 197.82 141.80 o -10 8 1 1304.48 1303.64 148.88 o -8 8 1 2353.14 2371.88 104.91 o -6 8 1 4538.44 4866.60 129.23 o -4 8 1 2040.20 2036.38 120.58 o -2 8 1 9842.73 9632.95 124.18 o 0 8 1 5257.96 5134.08 112.70 o 2 8 1 419.07 468.86 91.53 o 4 8 1 826.16 793.80 111.73 o 6 8 1 2645.72 2878.09 99.47 o 8 8 1 4509.05 4474.03 129.50 o 10 8 1 1170.90 1049.35 140.11 o 12 8 1 1702.19 1892.26 180.44 o -13 9 1 118.09 205.10 165.93 o -11 9 1 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9009.47 142.72 o 7 3 2 11292.12 11504.71 224.19 o 9 3 2 6970.66 6955.96 154.52 o 11 3 2 3244.42 3432.60 147.96 o 13 3 2 4234.80 4413.35 211.72 o -16 4 2 69.09 -166.08 221.44 o -14 4 2 459.26 498.27 169.44 o -12 4 2 1673.32 1567.89 147.26 o -10 4 2 837.18 908.06 126.20 o -8 4 2 54.38 69.30 150.85 o -6 4 2 2622.96 2659.00 127.94 o -4 4 2 151.65 256.64 107.47 o -2 4 2 249.66 246.30 92.71 o 0 4 2 5317.67 5073.31 105.97 o 2 4 2 3920.72 4424.31 127.05 o 4 4 2 1648.26 1689.79 121.30 o 6 4 2 196.74 240.91 121.32 o 8 4 2 235.40 215.43 101.00 o 10 4 2 91.35 21.97 129.55 o 12 4 2 331.24 384.63 136.47 o 14 4 2 185.87 267.24 212.01 o -15 5 2 297.48 238.19 180.60 o -13 5 2 288.99 416.59 185.48 o -11 5 2 43.70 74.31 141.60 o -9 5 2 4412.79 4550.22 165.33 o -7 5 2 1137.83 1096.03 109.59 o -5 5 2 144.35 161.79 118.29 o -3 5 2 247.79 266.81 88.72 o -1 5 2 1322.77 1295.61 83.09 o 1 5 2 500.96 479.50 99.72 o 3 5 2 36.05 83.07 77.35 o 5 5 2 618.14 693.16 118.12 o 7 5 2 1227.13 1287.53 120.66 o 9 5 2 680.83 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