#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:47:31 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181096 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/76/2217658.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_2217658_Fobs loop_ _publ_author_name 'Kai, Zhao' 'Yu, Feng' 'Yin, Xian-Hong' 'Jie, Zhu' 'Lin, Cui-Wu' _publ_section_title ; Aquatris[6-(3,5-dimethyl-1H-pyrazol-1-yl)picolinato]-\k^6^N,N',O;\kO-dysprosium(III) trihydrate ; _journal_coeditor_code SI2070 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m408 _journal_page_last m409 _journal_volume 64 _journal_year 2008 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 99.741 _cell_angle_gamma 90.000 _cell_length_a 15.4709 _cell_length_b 12.8466 _cell_length_c 18.5433 _exptl_crystal_F_000 1780.00 _reflns_d_resolution_high 0.8406 _cod_data_source_file si2070Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 071230e in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 611.88 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 16261.56 18450.83 748.78 o 4 0 0 124807.13 132367.63 5194.49 o 6 0 0 35356.29 34887.93 1421.83 o 12 0 0 8908.40 9326.00 491.29 o 14 0 0 10626.89 9564.85 520.03 o 16 0 0 4140.99 3604.80 306.85 o 18 0 0 4217.85 4088.79 344.88 o 1 1 0 293.83 554.15 168.33 o 2 1 0 8821.62 9411.55 222.25 o 3 1 0 304.40 249.95 39.23 o 4 1 0 1498.22 1571.93 396.16 o 8 1 0 76.84 187.85 61.27 o 9 1 0 175.29 94.74 65.23 o 10 1 0 74.32 98.08 75.75 o 11 1 0 102.13 33.79 99.43 o 12 1 0 397.69 419.48 137.10 o 13 1 0 132.33 144.10 128.17 o 14 1 0 79.75 10.53 90.62 o 15 1 0 11.98 143.28 94.75 o 16 1 0 1.93 23.55 94.99 o 17 1 0 30.87 50.90 99.24 o 18 1 0 37.21 221.67 122.43 o 0 2 0 31378.76 37848.50 1429.99 o 2 2 0 2900.98 3358.02 297.99 o 3 2 0 25294.06 26583.53 526.56 o 4 2 0 1004.25 920.64 68.59 o 5 2 0 54393.59 54658.80 1238.80 o 6 2 0 36999.96 37322.90 1225.12 o 7 2 0 15273.99 15139.05 529.35 o 8 2 0 2105.99 1679.94 130.71 o 9 2 0 34500.73 35098.22 1894.48 o 10 2 0 13312.72 14139.93 712.66 o 11 2 0 13609.37 14162.72 895.59 o 12 2 0 2574.47 2506.44 173.15 o 13 2 0 8376.57 9541.70 1098.51 o 14 2 0 2414.58 3245.91 289.77 o 15 2 0 5711.41 5743.26 390.70 o 16 2 0 893.09 842.55 146.63 o 17 2 0 4687.41 3783.04 233.11 o 1 3 0 123.04 146.98 34.60 o 2 3 0 2136.66 2152.51 74.39 o 3 3 0 29.22 45.81 20.13 o 7 3 0 92.50 58.70 69.22 o 8 3 0 69.05 13.98 69.13 o 9 3 0 232.32 155.45 73.26 o 10 3 0 19.95 38.38 78.13 o 11 3 0 46.34 -25.02 72.03 o 12 3 0 18.19 -39.13 81.11 o 13 3 0 274.32 341.28 120.35 o 14 3 0 14.23 226.12 102.81 o 15 3 0 102.96 58.70 91.43 o 16 3 0 60.38 219.06 172.06 o 17 3 0 13.57 -29.95 97.51 o 0 4 0 6057.17 7488.53 690.14 o 1 4 0 13282.61 15189.15 1950.38 o 2 4 0 6385.42 8197.95 1078.76 o 3 4 0 24680.82 24309.28 560.73 o 4 4 0 7089.75 6841.58 142.90 o 5 4 0 54717.24 54803.55 1078.02 o 6 4 0 4466.83 4148.91 115.57 o 7 4 0 15656.11 15950.84 342.88 o 8 4 0 12190.97 12106.56 320.42 o 9 4 0 18787.70 21008.24 2217.42 o 10 4 0 5159.43 5994.28 1194.64 o 12 4 0 2340.05 2956.62 235.76 o 13 4 0 19136.48 22868.46 5093.71 o 14 4 0 1759.76 3004.58 794.67 o 15 4 0 2458.65 2591.14 197.18 o 16 4 0 1623.40 1163.64 169.31 o 1 5 0 181.59 178.78 35.67 o 2 5 0 571.29 555.68 62.85 o 3 5 0 416.20 440.75 51.40 o 4 5 0 526.06 623.38 107.97 o 5 5 0 1427.78 1509.33 146.42 o 7 5 0 228.33 7376.99 2799.61 o 8 5 0 164.14 1607.89 1044.63 o 9 5 0 34.60 153.42 111.47 o 10 5 0 81.15 119.48 117.69 o 11 5 0 111.65 213.40 96.85 o 12 5 0 237.31 225.52 110.67 o 13 5 0 5.30 44.29 105.73 o 14 5 0 16.79 -61.49 100.20 o 15 5 0 294.35 407.60 142.73 o 16 5 0 110.94 -27.97 162.74 o 17 5 0 2.13 283.54 158.08 o 1 6 0 3165.37 3809.79 448.83 o 2 6 0 52253.25 62692.08 8034.18 o 3 6 0 67.25 11.61 40.48 o 4 6 0 40439.73 42124.60 1446.58 o 5 6 0 131.07 126.29 45.51 o 6 6 0 24417.66 23805.08 500.77 o 7 6 0 32.70 -29.89 42.82 o 8 6 0 22763.51 22182.48 663.99 o 9 6 0 590.47 579.25 66.82 o 10 6 0 8279.66 9353.80 1037.21 o 11 6 0 48.87 -29.48 70.78 o 12 6 0 15536.15 19242.34 773.25 o 13 6 0 1526.67 1556.39 281.98 o 14 6 0 7725.37 8759.42 1198.13 o 15 6 0 367.65 184.49 172.06 o 16 6 0 2409.96 2470.93 227.14 o 1 7 0 6.28 57.47 43.88 o 2 7 0 2.78 -49.36 42.24 o 3 7 0 7.24 191.60 63.14 o 4 7 0 1.97 54.52 69.46 o 5 7 0 5.72 1761.40 1441.76 o 6 7 0 4.02 87.19 77.76 o 7 7 0 117.49 3164.70 1462.18 o 8 7 0 31.09 1237.02 993.92 o 9 7 0 24.14 -58.67 92.05 o 10 7 0 37.10 37.63 58.45 o 11 7 0 451.47 357.94 98.20 o 12 7 0 49.84 39.17 85.69 o 13 7 0 56.54 33.79 95.28 o 14 7 0 36.40 -58.56 107.44 o 15 7 0 1.58 17.48 113.86 o 16 7 0 12.99 -27.01 99.40 o 0 8 0 9224.20 10704.28 366.36 o 1 8 0 19545.68 23511.33 2584.05 o 2 8 0 4187.47 5143.38 696.56 o 3 8 0 22271.67 26156.24 2787.93 o 4 8 0 7480.38 7094.43 299.74 o 5 8 0 11863.58 11774.33 282.62 o 6 8 0 2053.85 1711.78 112.52 o 7 8 0 4072.72 4053.64 142.11 o 8 8 0 5204.21 5370.17 171.12 o 9 8 0 8009.82 8390.12 270.84 o 10 8 0 313.08 237.38 73.39 o 11 8 0 6307.62 7659.87 227.30 o 12 8 0 1971.17 2056.51 184.92 o 13 8 0 3483.62 3793.62 229.44 o 14 8 0 378.10 630.15 156.53 o 15 8 0 2252.37 2456.56 223.42 o 1 9 0 14.89 -87.03 58.02 o 2 9 0 198.98 449.29 86.19 o 3 9 0 8.60 -87.56 58.37 o 4 9 0 4.21 2633.62 1845.38 o 5 9 0 95.85 -26.87 54.92 o 6 9 0 32.91 306.24 123.08 o 7 9 0 30.57 87.48 74.62 o 8 9 0 24.40 2210.61 1049.82 o 9 9 0 85.73 7.44 80.09 o 10 9 0 89.25 104.50 104.51 o 11 9 0 15.18 -25.72 99.86 o 12 9 0 27.02 -0.55 100.20 o 13 9 0 28.18 -147.21 98.14 o 14 9 0 28.17 119.21 195.75 o 0 10 0 475.68 578.20 114.98 o 1 10 0 11572.73 14328.65 1032.40 o 2 10 0 3427.32 3701.44 515.99 o 3 10 0 7804.93 8805.24 960.76 o 4 10 0 3008.75 3085.04 320.88 o 5 10 0 5118.52 5521.84 179.98 o 6 10 0 788.11 926.09 90.99 o 7 10 0 6342.66 5920.40 224.34 o 8 10 0 664.43 932.79 117.28 o 9 10 0 6186.48 6418.45 444.10 o 10 10 0 974.16 1435.65 173.16 o 11 10 0 3675.94 4582.44 482.75 o 12 10 0 732.07 838.94 150.81 o 13 10 0 2518.92 3160.66 403.75 o 1 11 0 20.17 -16.86 76.58 o 2 11 0 202.31 90.94 76.07 o 3 11 0 4.12 0.04 103.60 o 4 11 0 269.79 303.25 89.55 o 5 11 0 14.75 221.89 87.49 o 6 11 0 13.86 -131.14 87.43 o 7 11 0 130.93 2052.93 1607.03 o 8 11 0 35.75 904.94 725.54 o 9 11 0 0.18 530.81 243.73 o 10 11 0 29.50 -100.37 154.40 o 11 11 0 44.16 219.65 127.80 o 12 11 0 0.17 -93.57 107.64 o 0 12 0 4237.15 3924.90 476.40 o 1 12 0 26.66 -32.35 82.36 o 2 12 0 6524.82 8667.58 1012.19 o 3 12 0 80.79 104.09 87.45 o 4 12 0 8478.57 9616.17 815.45 o 5 12 0 71.21 -110.46 90.57 o 6 12 0 3376.36 3283.36 218.50 o 7 12 0 250.12 199.58 118.36 o 8 12 0 7403.04 7366.99 495.37 o 9 12 0 538.08 387.47 154.19 o 10 12 0 3755.92 3995.02 531.94 o 11 12 0 25.24 43.45 267.21 o 1 13 0 0.06 56.10 104.09 o 2 13 0 11.84 -32.41 109.95 o 3 13 0 202.38 317.51 98.42 o 4 13 0 235.01 275.80 130.86 o 5 13 0 0.47 -58.83 213.24 o 6 13 0 12.88 -4.75 157.10 o 7 13 0 0.30 228.76 179.64 o 8 13 0 0.14 332.92 287.61 o 9 13 0 10.10 441.45 205.65 o 0 14 0 723.98 1031.60 231.08 o 1 14 0 3283.67 4335.31 678.14 o 2 14 0 1584.11 1523.70 243.16 o 3 14 0 2718.41 2691.66 300.64 o 4 14 0 559.29 427.25 187.58 o 5 14 0 989.37 1025.38 249.76 o 6 14 0 437.88 335.32 161.96 o 7 14 0 2765.86 3028.97 234.08 o 1 15 0 14.19 -38.45 174.78 o 2 15 0 4.00 101.37 171.29 o 3 15 0 0.01 -52.82 156.51 o -17 0 1 89.36 33.79 146.82 o -15 0 1 196.66 51.66 119.63 o -13 0 1 72.85 -153.21 102.14 o -11 0 1 0.20 -66.41 81.95 o -9 0 1 69.94 -64.47 65.64 o -1 0 1 1733.00 2213.71 70.10 o 1 0 1 50.79 18.64 15.53 o 3 0 1 12820.53 12966.61 538.29 o 5 0 1 51.40 50.10 57.48 o 7 0 1 104.08 130.12 77.68 o 13 0 1 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