#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:12:13 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180830 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/61/2016147.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_2016147_Fobs loop_ _publ_author_name 'Polla, Griselda' 'Garland, Mar\'ia Teresa' 'Baggio, Ricardo' _publ_section_title ; Structure and thermal decomposition of poly[[triaqua(\m~4~-oxydiacetato)lanthanum(III)] nitrate] ; _journal_coeditor_code GA3062 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m385 _journal_page_last m388 _journal_volume 63 _journal_year 2007 _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 108.046 _cell_angle_gamma 90.000 _cell_length_a 7.0510 _cell_length_b 14.5981 _cell_length_c 10.6214 _exptl_crystal_F_000 744.00 _reflns_d_resolution_high 0.7590 _cod_data_source_file ga3062Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' sad in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 231.85 _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 45561.34 48521.13 738.72 o 4 0 0 10312.97 10911.65 204.93 o 6 0 0 6951.61 6846.21 211.14 o 8 0 0 431.19 420.39 78.74 o 1 1 0 3948.85 3946.90 55.45 o 2 1 0 171.51 122.95 10.57 o 3 1 0 818.36 850.29 24.93 o 4 1 0 407.59 359.77 30.94 o 5 1 0 2641.54 2693.38 78.54 o 6 1 0 2799.40 2924.09 91.99 o 7 1 0 3343.81 3336.08 104.64 o 8 1 0 1480.21 1594.18 156.14 o 0 2 0 397.96 495.34 45.38 o 1 2 0 35322.32 37607.52 440.49 o 2 2 0 3208.09 3087.36 47.72 o 3 2 0 25503.22 27722.71 314.44 o 4 2 0 35.21 48.94 12.48 o 5 2 0 6728.75 6833.06 122.58 o 6 2 0 115.56 127.07 26.41 o 7 2 0 472.78 595.02 61.89 o 8 2 0 16.17 18.14 37.21 o 1 3 0 3457.86 3477.65 55.33 o 2 3 0 6951.35 6832.40 89.30 o 3 3 0 4256.36 4085.69 64.71 o 4 3 0 3268.46 3232.60 69.89 o 5 3 0 5942.12 5854.94 111.29 o 6 3 0 5275.35 5284.53 127.82 o 7 3 0 2167.22 2317.64 102.94 o 8 3 0 3983.49 3913.78 149.90 o 0 4 0 25365.50 26167.58 688.95 o 1 4 0 21432.98 22041.86 273.04 o 2 4 0 11271.25 11931.67 144.99 o 3 4 0 6799.29 7361.67 101.98 o 4 4 0 8194.16 8382.89 135.82 o 5 4 0 376.63 451.73 47.88 o 6 4 0 5817.45 6027.23 167.35 o 7 4 0 2.02 -25.60 25.60 o 8 4 0 421.12 590.54 117.16 o 1 5 0 4408.37 4285.30 71.73 o 2 5 0 3161.71 3260.83 52.68 o 3 5 0 5497.25 5544.08 83.59 o 4 5 0 2962.83 2604.82 82.47 o 5 5 0 3367.96 3367.44 93.61 o 6 5 0 1062.84 1155.83 99.44 o 7 5 0 5381.75 5485.31 170.67 o 8 5 0 1148.80 1283.44 105.79 o 0 6 0 29569.51 31706.11 498.45 o 1 6 0 19376.86 20343.26 262.46 o 2 6 0 5078.03 5225.69 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3314.11 2936.81 92.07 o 5 10 0 1904.65 1846.61 77.50 o 6 10 0 865.61 875.91 63.74 o 7 10 0 457.78 444.51 66.12 o 1 11 0 305.80 328.82 34.59 o 2 11 0 1606.03 1630.59 69.84 o 3 11 0 6.04 22.29 20.60 o 4 11 0 1226.85 1208.14 91.02 o 5 11 0 97.33 94.50 30.33 o 6 11 0 3907.32 4007.81 185.09 o 7 11 0 48.01 185.77 81.71 o 0 12 0 4567.38 4556.69 160.60 o 1 12 0 10118.07 9977.43 191.10 o 2 12 0 3024.34 2741.07 127.02 o 3 12 0 4959.43 4913.80 124.89 o 4 12 0 1316.17 1220.97 62.75 o 5 12 0 1928.42 2006.61 85.50 o 6 12 0 391.29 456.15 55.85 o 1 13 0 43.08 43.53 21.86 o 2 13 0 1147.55 1018.95 65.41 o 3 13 0 1890.23 1786.40 89.25 o 4 13 0 57.18 44.46 27.45 o 5 13 0 2914.92 2625.58 102.10 o 6 13 0 227.31 303.02 57.34 o 0 14 0 4330.49 4141.73 162.90 o 1 14 0 599.67 608.60 52.20 o 2 14 0 6087.90 5670.90 167.12 o 3 14 0 1423.55 1295.39 137.11 o 4 14 0 4659.12 4508.94 156.59 o 5 14 0 679.39 841.67 75.12 o 1 15 0 62.18 86.53 29.05 o 2 15 0 993.21 975.31 71.17 o 3 15 0 95.22 108.96 40.16 o 4 15 0 1839.35 1829.06 101.56 o 5 15 0 944.43 950.07 154.83 o 0 16 0 11.29 36.82 80.82 o 1 16 0 4794.86 4789.18 237.41 o 2 16 0 562.47 539.58 68.01 o 3 16 0 2481.91 2309.69 114.52 o 4 16 0 117.01 98.00 46.00 o 1 17 0 188.38 220.27 50.93 o 2 17 0 84.91 98.06 45.44 o 3 17 0 478.08 587.90 76.51 o 0 18 0 5765.87 6122.37 236.74 o 1 18 0 89.46 141.30 54.10 o 2 18 0 3635.17 3565.16 255.83 o -7 0 1 6747.23 6759.34 222.64 o -5 0 1 8656.87 8596.19 214.44 o -3 0 1 22.70 37.97 14.49 o -1 0 1 2674.62 3116.39 58.16 o 1 0 1 79.75 47.17 13.53 o 3 0 1 22883.00 23638.99 384.60 o 5 0 1 13462.41 12854.59 320.50 o 7 0 1 6998.22 7373.53 422.06 o -9 1 1 46.67 -22.47 70.35 o -8 1 1 309.43 325.28 49.94 o -7 1 1 961.83 951.12 59.47 o -6 1 1 3513.92 3430.32 95.53 o -5 1 1 1849.16 1775.23 59.50 o -4 1 1 7426.15 7571.54 105.89 o -3 1 1 14897.83 15095.93 164.90 o -2 1 1 17699.38 19486.03 200.15 o -1 1 1 11027.53 13059.13 145.45 o 0 1 1 27536.79 30560.01 326.71 o 1 1 1 9947.97 10682.07 136.47 o 2 1 1 16056.11 16533.49 190.20 o 3 1 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186.50 o 3 3 1 30528.38 32289.90 404.95 o 4 3 1 5468.05 5272.91 98.27 o 5 3 1 2127.12 2078.11 70.71 o 6 3 1 901.53 955.26 53.20 o 7 3 1 547.52 427.90 55.50 o 8 3 1 1.89 26.60 36.90 o -8 4 1 1002.88 1143.02 135.52 o -7 4 1 7559.55 7749.75 294.15 o -6 4 1 943.51 952.09 51.23 o -5 4 1 7492.67 7525.43 131.65 o -4 4 1 52.18 66.04 13.65 o -3 4 1 6255.60 6508.64 104.16 o -2 4 1 49.24 24.13 8.58 o -1 4 1 1611.65 1585.02 29.45 o 0 4 1 103.22 150.28 12.37 o 1 4 1 167.49 148.85 11.84 o 2 4 1 848.61 961.64 24.75 o 3 4 1 5661.42 5744.54 98.36 o 4 4 1 3141.48 2975.30 68.96 o 5 4 1 4846.39 4931.49 102.03 o 6 4 1 1014.69 1074.84 67.22 o 7 4 1 4942.08 4956.14 164.87 o 8 4 1 943.64 1020.12 79.12 o -8 5 1 313.28 476.83 76.66 o -7 5 1 470.20 592.28 67.58 o -6 5 1 7203.83 6967.01 154.49 o -5 5 1 275.16 295.86 38.97 o -4 5 1 10379.63 10218.75 152.00 o -3 5 1 745.69 691.08 24.09 o -2 5 1 18683.46 18065.99 211.33 o -1 5 1 6650.02 6712.35 88.21 o 0 5 1 24527.19 25244.94 282.18 o 1 5 1 3425.25 3223.16 50.93 o 2 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