#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2217535.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_2217535_Fobs loop_ _publ_author_name 'Kai, Zhao' 'Yin, Xian-Hong' 'Yu, Feng' 'Jie, Zhu' 'Lin, Cui-Wu' _publ_section_title ; Diaquabis[6-(3,5-dimethyl-1H-pyrazol-1-yl)picolinato-\k^3^N,N',O](nitrato-\k^2^O,O')lanthanum(III) monohydrate ; _journal_coeditor_code HG2369 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m410 _journal_volume 64 _journal_year 2008 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 94.737 _cell_angle_gamma 90.000 _cell_length_a 17.3958 _cell_length_b 15.0270 _cell_length_c 10.1607 _exptl_crystal_F_000 1376.00 _reflns_d_resolution_high 0.8406 _[local]_cod_data_source_file hg2369Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 071229g in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 290.23 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 53887.11 45046.75 636.63 o 3 0 0 102.66 221.89 14.48 o 4 0 0 3334.71 3804.37 77.80 o 5 0 0 2718.20 3033.09 72.11 o 6 0 0 6963.95 6512.65 128.18 o 7 0 0 48517.03 46181.79 652.21 o 9 0 0 27235.68 26723.37 285.15 o 10 0 0 1052.42 1102.15 40.32 o 11 0 0 19341.13 19221.17 229.74 o 12 0 0 1238.39 1212.87 83.95 o 13 0 0 7165.35 7068.85 123.46 o 14 0 0 1360.13 1340.15 53.19 o 15 0 0 2472.64 2564.26 76.48 o 16 0 0 4913.58 5003.07 112.89 o 17 0 0 308.99 356.97 43.26 o 18 0 0 5473.76 5480.03 181.61 o 19 0 0 47.97 129.29 51.95 o 20 0 0 4198.25 4232.77 173.97 o 1 1 0 4218.03 3801.89 102.75 o 2 1 0 317.34 525.92 8.89 o 3 1 0 2126.39 2419.02 30.95 o 4 1 0 3968.08 3891.20 57.65 o 5 1 0 920.22 1075.15 65.77 o 6 1 0 159.70 209.51 20.36 o 7 1 0 17.31 25.35 11.28 o 8 1 0 2972.61 3163.56 51.14 o 9 1 0 559.02 562.02 23.99 o 10 1 0 2985.50 3003.93 65.36 o 11 1 0 188.32 255.59 23.99 o 12 1 0 217.21 245.88 22.44 o 13 1 0 19.61 10.11 14.27 o 14 1 0 192.46 201.14 21.57 o 15 1 0 195.02 202.24 23.33 o 16 1 0 175.01 180.85 24.04 o 17 1 0 737.89 805.56 36.23 o 18 1 0 167.98 204.19 31.04 o 19 1 0 326.91 359.53 40.53 o 20 1 0 9.31 14.47 30.70 o 1 2 0 4611.24 5546.22 64.87 o 2 2 0 28026.04 27968.96 553.28 o 3 2 0 9974.92 11491.13 86.33 o 4 2 0 6757.93 5871.50 57.34 o 5 2 0 29092.53 28657.38 201.41 o 6 2 0 5601.65 5066.83 53.36 o 7 2 0 23260.42 22410.52 231.59 o 8 2 0 262.60 278.03 41.17 o 9 2 0 14260.50 13993.70 141.12 o 10 2 0 53.29 105.50 17.03 o 11 2 0 16913.40 17088.83 208.23 o 12 2 0 1069.62 1160.61 32.46 o 13 2 0 10247.28 10304.14 231.84 o 14 2 0 3839.88 3817.58 63.75 o 15 2 0 3162.88 3262.77 61.64 o 16 2 0 6188.37 6401.49 92.16 o 17 2 0 2347.01 2464.84 72.67 o 18 2 0 2613.28 2755.21 73.86 o 19 2 0 347.88 457.10 42.74 o 20 2 0 3527.19 3604.43 90.93 o 1 3 0 900.31 900.34 22.41 o 2 3 0 174.88 277.57 8.48 o 3 3 0 45901.34 45688.15 463.75 o 4 3 0 24446.89 25975.95 271.96 o 5 3 0 22060.64 21379.23 156.25 o 6 3 0 12937.59 12983.81 106.36 o 7 3 0 7693.56 7786.32 75.52 o 8 3 0 4859.59 4756.27 57.21 o 9 3 0 1.50 16.08 9.41 o 10 3 0 3115.89 3088.49 49.65 o 11 3 0 1732.06 1836.02 44.70 o 12 3 0 2382.07 2200.46 49.50 o 13 3 0 851.12 810.76 33.79 o 14 3 0 3995.87 4038.53 77.90 o 15 3 0 3720.97 3477.47 74.88 o 16 3 0 5163.63 5055.67 95.48 o 17 3 0 1421.27 1565.88 56.16 o 18 3 0 471.20 436.75 40.17 o 19 3 0 1685.79 1738.96 62.87 o 20 3 0 61.80 73.59 28.36 o 0 4 0 51.45 62.83 7.15 o 1 4 0 5253.49 5686.80 52.70 o 2 4 0 25994.59 26396.81 252.64 o 3 4 0 29378.32 29618.09 353.52 o 4 4 0 837.57 662.13 23.41 o 5 4 0 9630.91 9307.40 83.27 o 6 4 0 438.86 482.54 17.11 o 7 4 0 4137.32 3922.67 58.39 o 8 4 0 21.35 37.35 11.17 o 9 4 0 13161.64 13225.70 142.44 o 10 4 0 389.14 412.98 45.37 o 11 4 0 7360.81 7498.64 103.79 o 12 4 0 130.97 143.31 27.41 o 13 4 0 6072.61 6323.98 116.22 o 14 4 0 796.11 802.13 37.73 o 15 4 0 345.23 388.60 33.53 o 16 4 0 1714.65 1772.32 56.82 o 17 4 0 825.74 925.72 44.19 o 18 4 0 1864.41 1959.80 63.82 o 19 4 0 1369.27 1409.81 57.26 o 20 4 0 1411.14 1445.91 61.15 o 1 5 0 8505.02 8638.09 92.92 o 2 5 0 3943.76 3810.42 39.55 o 3 5 0 36843.44 35807.33 462.93 o 4 5 0 13590.31 13975.51 103.70 o 5 5 0 6592.09 5943.02 52.35 o 6 5 0 9976.05 10094.80 93.34 o 7 5 0 1973.46 1753.65 33.30 o 8 5 0 9667.49 9992.99 99.27 o 9 5 0 292.58 283.57 21.57 o 10 5 0 7231.30 7385.22 100.12 o 11 5 0 107.32 94.80 18.41 o 12 5 0 7421.13 7270.45 129.34 o 13 5 0 2054.13 2033.38 47.85 o 14 5 0 5405.56 5340.94 81.99 o 15 5 0 1758.33 1856.83 56.12 o 16 5 0 2472.62 2370.87 84.10 o 17 5 0 2494.46 2515.53 69.47 o 18 5 0 692.70 713.20 52.78 o 19 5 0 3482.48 3565.16 110.78 o 0 6 0 946.31 953.31 24.59 o 1 6 0 2113.46 2278.51 51.03 o 2 6 0 9754.96 10073.33 84.77 o 3 6 0 3299.08 3261.34 46.98 o 4 6 0 1160.30 1177.16 26.52 o 5 6 0 4743.40 4926.39 47.69 o 6 6 0 1208.02 1113.78 31.99 o 7 6 0 2682.99 2634.38 42.38 o 8 6 0 5313.52 5284.58 66.55 o 9 6 0 318.37 259.34 21.94 o 10 6 0 0.45 -11.45 16.64 o 11 6 0 31.53 -17.69 11.79 o 12 6 0 279.93 327.64 35.29 o 13 6 0 841.58 799.57 33.98 o 14 6 0 4.41 23.70 18.02 o 15 6 0 817.44 931.86 49.58 o 16 6 0 6.21 18.53 28.62 o 17 6 0 19.65 163.02 37.01 o 18 6 0 590.43 635.77 60.62 o 19 6 0 84.79 144.41 38.60 o 1 7 0 14842.25 15336.99 189.34 o 2 7 0 1220.22 1290.98 84.28 o 3 7 0 28331.78 29682.88 237.19 o 4 7 0 2921.76 2797.31 43.02 o 5 7 0 13799.89 14119.82 104.52 o 6 7 0 13361.39 13649.04 103.59 o 7 7 0 3257.91 3290.45 48.64 o 8 7 0 5664.85 5614.27 69.81 o 9 7 0 184.10 179.77 17.13 o 10 7 0 8963.98 8928.14 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