#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2212448.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_2212448_Fobs loop_ _publ_author_name 'Dong, Bao-Xia' 'Peng, Jun' _publ_section_title ; Poly[[pentaaquatris(\m~3~,\m~2~-pyridine-3,4-dicarboxylato)dilanthanum(III)] monohydrate] ; _journal_coeditor_code BH2072 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m886 _journal_page_last m888 _journal_volume 63 _journal_year 2007 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 115.016 _cell_angle_beta 92.956 _cell_angle_gamma 114.473 _cell_length_a 11.8240 _cell_length_b 11.8561 _cell_length_c 11.9130 _exptl_crystal_F_000 852.00 _reflns_d_resolution_high 0.8108 _[local]_cod_data_source_file bh2072Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' dbx' _shelx_refln_list_code 4 _shelx_f_calc_maximum 273.86 _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' 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 1 0 0 5450.22 4586.01 151.77 o 2 0 0 3314.04 3765.02 128.73 o 3 0 0 74996.63 67732.42 2197.64 o 4 0 0 1479.06 1504.71 62.47 o 5 0 0 4819.24 4802.29 173.32 o 6 0 0 15703.70 15138.20 509.86 o 7 0 0 2.33 10.43 8.74 o 8 0 0 245.70 234.03 27.51 o 9 0 0 3397.48 3688.73 154.96 o 10 0 0 202.29 218.71 32.12 o 11 0 0 712.15 617.25 54.68 o 12 0 0 160.17 158.89 34.49 o -13 1 0 552.95 452.88 51.76 o -12 1 0 3814.13 4105.76 178.20 o -11 1 0 191.18 165.66 30.29 o -10 1 0 2146.99 2029.27 99.87 o -9 1 0 6857.16 6454.77 240.06 o -8 1 0 190.92 177.32 23.51 o -7 1 0 263.19 346.97 28.12 o -6 1 0 10766.48 11216.74 380.11 o -5 1 0 487.73 498.88 29.07 o -4 1 0 553.25 413.65 24.32 o -3 1 0 9081.83 9881.89 325.36 o 0 1 0 6182.40 5149.12 186.19 o 1 1 0 8599.29 5604.70 141.51 o 2 1 0 8821.02 9288.37 228.12 o 3 1 0 831.97 751.04 42.11 o 4 1 0 4009.19 3350.76 126.36 o 5 1 0 10635.29 10382.94 356.66 o 6 1 0 804.24 780.13 46.95 o 7 1 0 10541.32 11095.79 388.37 o 8 1 0 3948.25 4094.99 167.49 o 9 1 0 10.10 16.06 14.57 o 10 1 0 2351.30 2531.54 124.74 o 11 1 0 2096.15 2199.54 118.30 o 12 1 0 54.73 63.28 27.98 o -13 2 0 65.31 56.51 21.95 o -12 2 0 0.65 0.00 12.74 o -11 2 0 4453.60 4802.76 192.70 o -10 2 0 1793.99 1710.41 84.83 o -9 2 0 84.38 101.36 19.58 o -8 2 0 10768.20 10692.11 368.32 o -7 2 0 5886.93 6495.89 229.08 o -6 2 0 36.85 30.42 9.89 o -4 2 0 37456.54 37075.77 1197.64 o -3 2 0 4856.58 6002.67 434.65 o -2 2 0 43177.23 57087.48 2433.70 o -1 2 0 20112.09 22397.42 776.74 o 0 2 0 1910.54 1843.51 124.97 o 1 2 0 22176.75 21724.61 540.44 o 2 2 0 6316.55 5164.45 556.51 o 3 2 0 694.34 425.22 61.72 o 4 2 0 4019.94 4115.84 112.84 o 5 2 0 594.90 623.28 40.38 o 6 2 0 5506.68 5597.39 211.26 o 7 2 0 701.04 711.18 44.89 o 8 2 0 337.63 349.07 38.82 o 9 2 0 2349.43 2345.96 117.76 o 10 2 0 334.64 337.96 44.99 o 11 2 0 133.26 154.89 36.25 o -13 3 0 0.83 11.52 17.35 o -12 3 0 149.72 102.07 16.49 o -11 3 0 1857.19 1917.54 93.03 o -10 3 0 101.15 104.75 20.12 o -9 3 0 4802.57 5078.59 189.04 o -8 3 0 3175.13 3331.25 127.99 o -7 3 0 847.15 633.04 35.10 o -6 3 0 23034.35 24879.60 601.06 o -5 3 0 9.67 12.96 6.13 o -4 3 0 5246.30 5512.60 278.27 o -3 3 0 24690.54 31690.62 1180.40 o -2 3 0 229.53 420.63 32.66 o -1 3 0 16551.29 16164.86 470.32 o 0 3 0 36082.44 32025.37 1193.33 o 1 3 0 65.59 63.46 5.43 o 2 3 0 12451.13 11840.02 292.96 o 3 3 0 19935.79 19860.42 391.38 o 4 3 0 91.74 104.18 10.12 o 5 3 0 2443.75 2567.48 81.54 o 6 3 0 5263.57 5097.22 199.61 o 7 3 0 86.66 45.87 18.63 o 8 3 0 631.89 607.49 51.76 o 9 3 0 2030.56 2118.57 115.32 o 10 3 0 738.90 696.32 64.57 o -12 4 0 4620.01 3861.98 171.62 o -11 4 0 54.45 79.85 13.61 o -10 4 0 5040.37 4338.57 367.71 o -9 4 0 7537.10 7003.68 182.76 o -8 4 0 108.30 151.39 23.51 o -7 4 0 5619.22 6353.53 163.24 o -6 4 0 12049.61 13270.13 657.56 o -5 4 0 6239.04 8145.47 405.58 o -4 4 0 15.34 23.48 15.62 o -3 4 0 15743.81 20035.68 543.70 o -2 4 0 7525.30 8243.38 277.88 o -1 4 0 6762.66 5751.87 145.94 o 0 4 0 7134.40 8003.94 159.86 o 1 4 0 25323.37 25459.34 493.35 o 2 4 0 7.47 0.00 4.93 o 3 4 0 3.23 28.61 12.37 o 4 4 0 6868.37 6810.87 207.40 o 5 4 0 3317.99 3340.47 102.91 o 6 4 0 69.15 86.97 15.70 o 7 4 0 3034.63 3120.26 143.17 o 8 4 0 477.53 453.08 48.38 o 9 4 0 16.94 16.40 19.92 o 10 4 0 2374.45 2606.95 140.66 o -12 5 0 3.47 1.69 12.47 o -11 5 0 5810.47 5541.76 226.78 o -10 5 0 276.44 226.64 26.90 o -9 5 0 610.52 646.42 33.84 o -8 5 0 13300.55 14262.14 352.29 o -7 5 0 1412.37 1777.46 53.45 o -6 5 0 1919.98 2179.68 78.26 o -5 5 0 28452.75 35774.11 1062.27 o -4 5 0 3409.77 4098.67 106.73 o -3 5 0 106.01 139.58 12.65 o -2 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4560.94 193.98 o -12 7 0 3322.61 3156.31 143.30 o -11 7 0 62.81 31.37 16.74 o -8 7 0 96.93 76.63 23.65 o -7 7 0 15185.82 18859.29 470.70 o -6 7 0 1772.63 2322.49 76.04 o -5 7 0 1385.87 1654.50 57.80 o -4 7 0 3923.27 4299.30 151.20 o -3 7 0 454.78 472.19 23.14 o -2 7 0 1750.26 1776.47 45.08 o -1 7 0 1202.64 1180.34 37.96 o 0 7 0 8.68 3.47 12.30 o 1 7 0 2649.13 2504.83 80.50 o 2 7 0 174.24 187.62 37.71 o 3 7 0 1260.39 1247.81 53.29 o 4 7 0 4545.83 4497.48 137.82 o 5 7 0 2.19 7.44 10.36 o 6 7 0 549.60 519.11 61.79 o 7 7 0 2206.36 2192.49 122.91 o -14 8 0 893.32 786.50 63.15 o -13 8 0 416.89 413.85 46.28 o -12 8 0 2.55 3.32 14.50 o -11 8 0 4143.91 3762.99 162.88 o -10 8 0 448.62 451.53 31.49 o -9 8 0 230.62 201.11 26.26 o -8 8 0 9541.30 11139.02 292.22 o -7 8 0 59.75 82.69 15.33 o -6 8 0 3820.53 4271.92 124.38 o -5 8 0 8664.99 9710.32 253.06 o -4 8 0 385.20 368.24 23.44 o -3 8 0 5325.06 4542.99 126.99 o -2 8 0 9429.88 9315.84 191.58 o -1 8 0 1011.24 959.50 40.13 o 0 8 0 3197.06 3064.98 94.97 o 1 8 0 2036.56 1989.61 70.70 o 2 8 0 46.68 57.26 13.92 o 3 8 0 1292.96 1274.74 56.67 o 4 8 0 1706.84 1726.62 71.34 o 5 8 0 538.21 561.74 39.98 o -14 9 0 3063.16 2775.12 138.97 o -13 9 0 98.31 57.12 23.65 o -12 9 0 4630.45 4298.52 185.17 o -11 9 0 3266.80 3404.49 152.86 o -10 9 0 351.53 370.62 29.90 o -9 9 0 3093.70 3561.96 177.48 o -8 9 0 1469.94 1820.89 122.37 o -7 9 0 774.40 948.51 44.63 o -6 9 0 325.19 397.47 27.62 o -5 9 0 531.73 599.42 43.36 o -4 9 0 5577.64 5784.03 161.26 o -3 9 0 66.89 97.48 14.74 o -2 9 0 476.28 643.61 52.37 o -1 9 0 7699.44 7079.06 290.74 o 0 9 0 550.78 628.36 53.39 o 1 9 0 245.75 257.97 24.68 o 2 9 0 3542.73 3535.02 115.64 o 3 9 0 852.72 895.44 48.50 o 4 9 0 33.40 34.89 14.89 o -13 10 0 3948.59 4151.09 183.48 o -12 10 0 372.15 280.91 38.62 o -11 10 0 175.93 141.47 29.95 o -10 10 0 4403.67 4681.88 194.12 o -9 10 0 159.61 174.24 22.35 o -8 10 0 676.89 780.47 42.26 o -7 10 0 9265.44 10153.62 290.67 o -6 10 0 367.13 496.59 45.40 o -5 10 0 1153.58 1269.73 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