#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/08/2230893.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_2230893_Fobs loop_ _publ_author_name 'Xu, Wei' 'Chang, Hai-Sheng' 'Guo, Xia-Xia' _publ_section_title ; Poly[[diaqua-\m~6~-succinato-di-\m~5~-succinato-didysprosium(III)] monohydrate] ; _journal_coeditor_code VM2100 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m998 _journal_volume 67 _journal_year 2011 _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 121.495 _cell_angle_gamma 90.000 _cell_length_a 19.9809 _cell_length_b 7.7616 _cell_length_c 13.8678 _exptl_crystal_F_000 1368.00 _reflns_d_resolution_high 0.7703 _[local]_cod_data_source_file vm2100Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' tref in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 554.49 _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 4 0 0 50261.26 44564.12 634.35 o 6 0 0 15577.59 14841.35 209.05 o 8 0 0 4609.51 2937.18 136.56 o 10 0 0 6733.44 6450.71 179.39 o 12 0 0 19834.77 20573.89 379.52 o 14 0 0 6296.66 6555.33 172.01 o 16 0 0 8085.31 7557.89 192.74 o 18 0 0 16632.50 16866.47 440.31 o 20 0 0 19863.48 18818.56 308.40 o 22 0 0 28112.00 28109.18 490.27 o 3 1 0 23950.27 23132.09 171.44 o 5 1 0 2501.17 3460.62 74.03 o 7 1 0 8539.46 7899.27 84.77 o 9 1 0 3280.26 3450.90 62.33 o 11 1 0 2030.34 2076.49 60.19 o 13 1 0 4487.97 4603.24 99.10 o 15 1 0 600.75 818.91 58.72 o 17 1 0 1100.94 1140.64 55.54 o 19 1 0 2576.59 2813.46 97.44 o 21 1 0 1124.57 1055.11 67.35 o 0 2 0 101084.14 103854.67 1048.68 o 2 2 0 182816.88 165472.94 2957.24 o 4 2 0 112052.14 112981.65 993.78 o 6 2 0 131624.23 130770.91 1343.50 o 8 2 0 63148.07 65611.80 618.51 o 10 2 0 12510.38 12436.65 150.53 o 12 2 0 702.78 838.30 84.77 o 14 2 0 3475.82 3499.02 99.20 o 16 2 0 6235.46 6086.21 109.62 o 18 2 0 9886.09 9771.06 161.48 o 20 2 0 12872.92 13139.99 188.59 o 1 3 0 934.45 740.74 20.03 o 3 3 0 2823.14 2693.24 35.12 o 5 3 0 17501.14 16886.25 152.13 o 7 3 0 10218.75 9977.56 93.47 o 9 3 0 30246.89 29852.61 397.54 o 11 3 0 46237.21 46460.12 748.29 o 13 3 0 25059.24 25384.52 265.72 o 15 3 0 22697.31 21751.96 446.70 o 17 3 0 19958.36 20129.28 384.94 o 19 3 0 6330.53 6339.41 149.75 o 21 3 0 1001.81 1389.91 96.52 o 0 4 0 169107.09 172899.42 2386.46 o 2 4 0 86154.89 86804.79 726.51 o 4 4 0 49479.64 49001.51 381.39 o 6 4 0 24806.43 24307.30 223.97 o 8 4 0 2294.87 2207.68 118.86 o 10 4 0 123.98 124.75 31.98 o 12 4 0 2443.51 2488.23 111.39 o 14 4 0 530.02 505.64 56.63 o 16 4 0 918.88 863.05 66.96 o 18 4 0 1440.45 1595.20 79.53 o 20 4 0 6777.03 6497.15 121.47 o 1 5 0 3224.25 3100.66 42.18 o 3 5 0 20738.75 21364.63 207.51 o 5 5 0 27176.61 27352.25 208.67 o 7 5 0 41562.18 41561.97 420.99 o 9 5 0 48147.12 47965.52 500.90 o 11 5 0 40905.08 41361.17 627.04 o 13 5 0 34488.90 33263.58 411.40 o 15 5 0 33446.21 32919.11 436.43 o 17 5 0 27610.69 26347.05 366.99 o 19 5 0 15647.99 15610.12 321.72 o 0 6 0 13577.07 13144.83 182.78 o 2 6 0 8246.59 8789.73 140.43 o 4 6 0 5007.49 4852.84 67.94 o 6 6 0 5911.99 5965.06 76.62 o 8 6 0 3074.77 3115.35 57.87 o 10 6 0 1459.44 1584.76 80.77 o 12 6 0 361.76 306.30 51.29 o 14 6 0 194.84 237.24 48.98 o 16 6 0 2334.31 2261.56 87.73 o 1 7 0 48.80 79.18 26.80 o 3 7 0 8054.27 7869.28 81.57 o 5 7 0 27874.47 28425.46 250.51 o 7 7 0 23215.40 23082.95 200.67 o 9 7 0 32446.16 32499.74 298.74 o 11 7 0 57889.72 55791.00 640.85 o 13 7 0 51179.15 50159.82 630.87 o 15 7 0 29185.93 28409.94 396.14 o 0 8 0 904.94 1071.74 94.02 o 2 8 0 305.18 297.95 31.36 o 4 8 0 895.12 1040.18 87.19 o 6 8 0 3477.10 3325.15 111.54 o 8 8 0 4179.37 4086.68 75.57 o 10 8 0 521.42 593.48 94.66 o 12 8 0 1633.32 1591.28 84.73 o 1 9 0 473.67 581.96 65.15 o 3 9 0 4008.61 4098.53 93.33 o 5 9 0 15377.39 15127.80 211.30 o 7 9 0 20550.17 21319.40 340.17 o 9 9 0 21618.25 22163.14 281.37 o 0 10 0 8402.78 8717.27 668.22 o 2 10 0 9519.11 9645.57 219.43 o -21 1 1 10131.62 10007.27 156.10 o -19 1 1 16393.30 16254.52 208.89 o -17 1 1 33764.48 33264.21 426.60 o -15 1 1 78803.77 78383.70 846.37 o -13 1 1 108536.45 108965.32 1341.50 o -11 1 1 137627.50 137391.02 1698.72 o -9 1 1 156780.47 155609.48 1911.78 o -7 1 1 53735.85 50861.79 503.31 o -5 1 1 37497.41 34964.87 322.79 o -3 1 1 54721.46 56358.52 603.73 o -1 1 1 14871.15 15353.48 99.63 o 1 1 1 109.99 222.68 32.37 o 3 1 1 162.81 400.60 21.57 o 5 1 1 26790.09 26477.28 212.99 o 7 1 1 109838.87 113557.02 1137.15 o 9 1 1 64741.05 64481.16 614.77 o 11 1 1 52422.57 51520.60 717.99 o 13 1 1 82166.99 83321.11 789.34 o 15 1 1 69658.34 70166.46 743.71 o 17 1 1 42416.58 42189.04 453.25 o 19 1 1 26408.14 26549.29 518.33 o 21 1 1 14891.58 14670.62 192.44 o -22 2 1 8059.07 8185.33 190.13 o -20 2 1 3230.56 3559.03 161.64 o -18 2 1 787.15 850.86 76.08 o -16 2 1 625.28 712.45 55.28 o -14 2 1 3030.72 3327.30 103.87 o -12 2 1 671.75 840.32 52.82 o -10 2 1 2166.15 2337.15 59.40 o -8 2 1 2831.41 2707.89 50.89 o -6 2 1 34514.89 35123.90 284.33 o -4 2 1 42912.46 44349.06 359.79 o -2 2 1 24512.81 23890.33 176.80 o 0 2 1 3149.21 3321.33 30.73 o 2 2 1 22635.75 21749.65 153.97 o 4 2 1 57183.78 61554.80 527.35 o 6 2 1 25642.72 26447.29 235.15 o 8 2 1 17621.48 18185.89 185.39 o 10 2 1 3293.84 3285.39 91.41 o 12 2 1 10.73 64.85 34.67 o 14 2 1 52.19 100.51 41.72 o 16 2 1 420.26 480.18 46.81 o 18 2 1 738.54 813.82 62.89 o 20 2 1 1720.77 1984.25 123.59 o -21 3 1 6781.93 6610.65 148.14 o -19 3 1 7731.02 7856.99 142.52 o -17 3 1 18207.96 18031.27 414.70 o -15 3 1 46348.83 46507.10 607.03 o -13 3 1 68978.38 69091.61 722.80 o -11 3 1 75053.91 74533.88 940.42 o -9 3 1 76226.51 74669.38 1054.07 o -7 3 1 76575.09 76155.55 713.47 o -5 3 1 19039.01 17085.00 154.99 o -3 3 1 12892.25 11537.78 122.85 o -1 3 1 342.58 388.17 32.66 o 1 3 1 55.52 176.85 23.41 o 3 3 1 47.39 302.64 30.61 o 5 3 1 9063.87 8570.90 83.05 o 7 3 1 28697.30 27701.88 258.13 o 9 3 1 52569.17 52857.73 505.93 o 11 3 1 52659.71 52586.53 541.00 o 13 3 1 43872.88 43702.29 474.77 o 15 3 1 32279.43 32341.43 424.34 o 17 3 1 21933.78 21433.17 302.06 o 19 3 1 23886.21 23188.80 274.74 o -20 4 1 13168.48 13182.15 215.74 o -18 4 1 7330.16 7267.00 143.73 o -16 4 1 5449.63 5508.61 112.22 o -14 4 1 2173.92 2281.95 87.61 o -12 4 1 95.29 377.43 90.98 o -10 4 1 3265.39 3446.74 83.18 o -8 4 1 12097.75 11580.93 125.72 o -6 4 1 16264.74 15799.40 158.31 o -4 4 1 79278.89 78830.97 722.22 o -2 4 1 94002.64 95382.35 747.93 o 0 4 1 90147.73 90086.85 827.60 o 2 4 1 70711.81 70508.38 559.73 o 4 4 1 47733.14 46572.66 352.26 o 6 4 1 52194.54 52514.88 488.39 o 8 4 1 24173.87 24285.53 239.22 o 10 4 1 9173.84 9000.40 140.71 o 12 4 1 3773.52 3692.49 79.39 o 14 4 1 421.80 526.06 55.53 o 16 4 1 1022.52 1027.10 69.63 o 18 4 1 5623.90 5684.56 109.99 o -19 5 1 2710.97 2712.94 195.52 o -17 5 1 10140.75 9996.56 341.44 o -15 5 1 21704.14 20375.67 256.70 o -13 5 1 15495.79 15474.66 217.04 o -11 5 1 18128.10 18206.27 230.99 o -9 5 1 29569.09 29873.46 348.83 o -7 5 1 4075.65 3753.26 71.26 o -5 5 1 2974.80 2607.95 56.34 o -3 5 1 8436.38 8632.81 72.17 o -1 5 1 6143.93 6829.78 82.40 o 1 5 1 5.22 46.53 17.48 o 3 5 1 697.21 874.44 27.73 o 5 5 1 4316.40 4396.41 62.08 o 7 5 1 17353.38 16977.76 190.18 o 9 5 1 7535.74 7122.40 96.24 o 11 5 1 8147.97 7942.72 136.46 o 13 5 1 14947.57 14604.90 250.59 o 15 5 1 11273.86 10540.15 304.69 o 17 5 1 11029.64 10768.41 147.09 o -18 6 1 17744.00 16727.56 380.04 o -16 6 1 9683.31 9513.82 172.32 o -14 6 1 3107.10 2915.93 99.83 o -12 6 1 938.37 883.40 55.03 o -10 6 1 16375.89 15996.23 192.93 o -8 6 1 15064.91 14641.02 143.49 o -6 6 1 24083.21 24206.07 196.88 o -4 6 1 34425.41 34104.04 287.50 o -2 6 1 62131.69 61382.82 526.97 o 0 6 1 89290.91 89354.90 968.60 o 2 6 1 121251.83 122807.97 1173.78 o 4 6 1 102734.24 102307.26 885.43 o 6 6 1 39213.00 38825.01 302.94 o 8 6 1 23516.93 23302.84 217.64 o 10 6 1 8784.77 8786.50 135.06 o 12 6 1 1971.34 2061.76 87.60 o 14 6 1 501.55 668.74 55.68 o 16 6 1 511.87 730.63 128.07 o -15 7 1 293.76 445.01 64.05 o -13 7 1 970.60 1045.39 61.13 o -11 7 1 2946.95 2999.84 117.85 o -9 7 1 2565.92 2433.00 50.65 o -7 7 1 515.00 697.37 69.34 o -5 7 1 2248.33 2198.05 46.84 o -3 7 1 82.65 106.38 35.53 o -1 7 1 383.21 388.61 40.88 o 1 7 1 16.13 19.85 24.45 o 3 7 1 18.41 47.93 21.51 o 5 7 1 57.29 81.49 22.57 o 7 7 1 20.97 63.14 21.60 o 9 7 1 422.33 446.13 31.70 o 11 7 1 75.69 93.09 49.01 o 13 7 1 350.68 382.35 50.46 o 15 7 1 903.01 864.05 93.35 o -14 8 1 2957.98 2905.21 101.46 o -12 8 1 12.91 92.05 48.51 o -10 8 1 1886.96 2001.12 97.46 o -8 8 1 9750.77 9843.31 123.71 o -6 8 1 27658.02 27505.84 269.51 o -4 8 1 53474.26 54194.77 523.58 o -2 8 1 43270.90 44030.65 578.66 o 0 8 1 55987.58 58204.98 718.90 o 2 8 1 75070.63 76517.78 806.05 o 4 8 1 42147.85 43026.55 631.16 o 6 8 1 28090.00 28282.78 574.17 o 8 8 1 21855.58 21426.45 238.73 o 10 8 1 11092.63 10768.17 141.36 o 12 8 1 2032.91 2158.45 103.92 o -9 9 1 3553.42 3394.49 281.08 o -7 9 1 4608.98 4945.97 136.36 o -5 9 1 2002.49 2091.46 133.08 o -3 9 1 1188.66 1269.62 140.54 o -1 9 1 417.05 461.25 60.90 o 1 9 1 13.24 14.95 26.93 o 3 9 1 362.59 417.19 45.98 o 5 9 1 1347.30 1397.47 118.73 o 7 9 1 2115.06 2152.86 111.16 o 9 9 1 3247.05 2997.04 162.01 o -2 10 1 20706.25 21881.43 504.17 o 0 10 1 23703.45 24363.72 392.04 o -22 0 2 22807.92 23215.47 380.50 o -20 0 2 31139.02 31155.93 951.31 o -18 0 2 36585.55 37109.37 710.77 o -16 0 2 8673.23 8728.61 480.21 o -14 0 2 7629.70 7219.41 188.28 o -12 0 2 3000.67 3137.45 106.89 o -10 0 2 26.00 316.50 129.96 o -8 0 2 29197.81 26914.59 355.84 o -6 0 2 35893.65 37397.62 512.25 o -4 0 2 130462.53 125226.05 1848.88 o -2 0 2 232259.47 251101.77 4284.12 o 0 0 2 177369.25 163322.31 2051.17 o 2 0 2 297342.06 281716.66 3704.41 o 4 0 2 307455.50 298423.88 5844.42 o 6 0 2 109717.37 108357.53 1388.15 o 8 0 2 51636.22 50670.11 604.69 o 10 0 2 23416.40 23552.46 305.51 o 12 0 2 21001.22 21374.67 327.89 o 14 0 2 988.81 1044.34 67.64 o 16 0 2 60.20 129.63 75.96 o 18 0 2 1946.79 2139.22 158.93 o 20 0 2 12685.88 12354.01 302.26 o -23 1 2 1.66 38.83 50.42 o -21 1 2 4.34 43.17 63.52 o -19 1 2 465.49 546.33 59.81 o -17 1 2 673.10 622.84 70.41 o -15 1 2 5768.39 5971.60 119.27 o -13 1 2 3887.21 4038.89 120.85 o -11 1 2 7690.67 8087.50 162.78 o -9 1 2 1998.00 2274.00 99.98 o -7 1 2 21035.65 20433.37 201.09 o -5 1 2 8006.16 9708.58 108.82 o 1 1 2 11523.70 11154.89 65.95 o 3 1 2 2446.81 2176.98 42.02 o 5 1 2 745.12 1189.73 29.31 o 7 1 2 2836.56 3008.38 43.45 o 9 1 2 4392.04 4379.94 75.71 o 11 1 2 6645.44 6764.98 88.76 o 13 1 2 146.78 278.04 40.05 o 15 1 2 1259.92 1474.14 68.33 o 17 1 2 4074.83 3934.70 83.17 o 19 1 2 2145.71 2242.58 89.58 o -22 2 2 25706.11 25343.06 346.11 o -20 2 2 16630.10 17385.23 243.36 o -18 2 2 21736.15 21246.60 279.73 o -16 2 2 24254.17 24465.82 389.31 o -14 2 2 2431.41 2477.19 143.31 o -12 2 2 3104.62 3183.63 78.53 o -10 2 2 796.29 826.69 47.80 o -8 2 2 29585.37 32360.11 305.14 o -6 2 2 73806.14 72743.84 747.37 o -4 2 2 48947.73 49146.05 460.70 o -2 2 2 90890.88 84232.27 736.30 o 0 2 2 137893.69 138994.97 1515.23 o 2 2 2 144211.48 138006.08 1512.82 o 4 2 2 220473.73 227124.48 2635.17 o 6 2 2 174299.19 179427.30 1820.90 o 8 2 2 50444.66 50844.51 485.00 o 10 2 2 31869.38 32350.81 297.75 o 12 2 2 2753.38 2698.11 65.21 o 14 2 2 243.63 289.29 36.51 o 16 2 2 459.55 578.89 50.73 o 18 2 2 198.52 162.38 46.49 o 20 2 2 3480.90 3784.30 107.55 o -21 3 2 2878.17 3073.62 145.26 o -19 3 2 5911.32 5532.78 137.43 o -17 3 2 13574.08 13405.33 186.67 o -15 3 2 19719.80 19334.33 238.53 o -13 3 2 26764.76 26437.19 302.27 o -11 3 2 20103.05 19728.57 256.62 o -9 3 2 54641.01 55113.79 532.43 o -7 3 2 63640.72 66654.48 606.20 o -5 3 2 31154.57 29546.35 242.33 o -3 3 2 11308.44 11690.59 90.03 o -1 3 2 4740.25 3723.98 48.24 o 1 3 2 128.31 283.04 16.26 o 3 3 2 142.43 231.93 13.42 o 5 3 2 2727.66 2459.26 65.09 o 7 3 2 6271.54 6191.98 148.75 o 9 3 2 18241.48 18615.62 208.77 o 11 3 2 21634.50 21537.90 253.86 o 13 3 2 30980.96 30984.49 454.22 o 15 3 2 16137.11 15714.08 167.20 o 17 3 2 9334.80 9873.08 198.45 o 19 3 2 8018.80 7650.89 228.06 o -20 4 2 11303.67 11032.82 203.00 o -18 4 2 6261.27 6478.91 171.58 o -16 4 2 724.68 911.49 98.51 o -14 4 2 1381.99 1478.97 74.34 o -12 4 2 2715.47 2721.88 91.26 o -10 4 2 1378.34 1685.99 67.60 o -8 4 2 1780.54 1597.56 44.54 o -6 4 2 14249.90 13856.13 216.54 o -4 4 2 64696.30 65160.16 578.88 o -2 4 2 94700.03 99159.74 851.16 o 0 4 2 61665.64 59664.39 509.54 o 2 4 2 40962.45 39784.85 290.94 o 4 4 2 42832.01 42235.72 315.38 o 6 4 2 36891.78 37194.17 320.81 o 8 4 2 35442.46 36085.31 370.88 o 10 4 2 18354.14 18056.57 220.44 o 12 4 2 4743.88 4501.69 103.50 o 14 4 2 12.85 61.77 29.72 o 16 4 2 355.27 290.35 46.17 o 18 4 2 1812.51 1835.01 95.48 o -19 5 2 7811.83 7831.86 170.88 o -17 5 2 15510.77 15333.53 352.72 o -15 5 2 28752.04 27790.91 520.60 o -13 5 2 60036.15 58869.15 665.45 o -11 5 2 79435.10 80065.14 906.27 o -9 5 2 56827.76 55154.27 579.65 o -7 5 2 52691.52 51743.18 547.15 o -5 5 2 38919.19 38354.87 331.37 o -3 5 2 20533.81 20022.24 151.73 o -1 5 2 18049.40 19245.66 139.68 o 1 5 2 7296.08 7582.13 73.21 o 3 5 2 2955.99 3102.25 57.78 o 5 5 2 14059.95 13969.16 110.03 o 7 5 2 17911.62 17995.17 226.56 o 9 5 2 26074.30 25315.18 296.54 o 11 5 2 31692.14 31421.42 353.53 o 13 5 2 29210.19 28494.88 294.74 o 15 5 2 31133.12 30478.14 444.09 o 17 5 2 21601.53 20795.58 336.78 o -18 6 2 1864.96 1860.53 95.91 o -16 6 2 265.05 441.38 64.24 o -14 6 2 52.61 87.32 41.93 o -12 6 2 792.59 998.89 91.56 o -10 6 2 72.38 289.42 105.46 o -8 6 2 4031.66 3743.63 62.34 o -6 6 2 1435.75 1569.54 37.27 o -4 6 2 1327.90 1479.16 73.24 o -2 6 2 9609.83 9997.44 96.51 o 0 6 2 4471.46 4612.79 125.94 o 2 6 2 3273.05 3182.23 101.16 o 4 6 2 20417.33 20559.36 209.61 o 6 6 2 23326.55 23830.35 191.26 o 8 6 2 2608.31 2573.85 46.73 o 10 6 2 146.55 267.50 46.10 o 12 6 2 141.14 79.62 44.25 o 14 6 2 177.32 238.91 73.92 o 16 6 2 0.75 -19.87 46.06 o -17 7 2 18027.16 17610.87 258.69 o -15 7 2 31107.01 30630.52 400.69 o -13 7 2 39185.02 39300.30 475.14 o -11 7 2 43750.15 42052.37 447.12 o -9 7 2 61843.70 61406.50 580.47 o -7 7 2 73649.64 72554.05 670.66 o -5 7 2 40972.18 41689.96 360.23 o -3 7 2 12918.54 12968.55 118.70 o -1 7 2 7667.99 7886.49 105.36 o 1 7 2 647.33 751.11 45.25 o 3 7 2 580.58 573.46 24.28 o 5 7 2 2344.93 2534.49 44.67 o 7 7 2 12534.24 12515.30 215.39 o 9 7 2 32120.40 31648.00 341.93 o 11 7 2 37398.74 37085.89 467.30 o 13 7 2 30190.14 29578.37 412.54 o -14 8 2 12.32 266.27 111.14 o -12 8 2 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