#------------------------------------------------------------------------------ #$Date: 2011-10-07 16:37:56 +0300 (Fri, 07 Oct 2011) $ #$Revision: 27934 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/17/2231737.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_2231737_Fobs loop_ _publ_author_name 'Gao, Shan' 'Ng, Seik Weng' _publ_section_title ; catena-Poly[[[bis(3-aminopyrazine-2-carboxylato)triaquapraseodymium(III)]-\m-3-aminopyrazine-2-carboxylato-[(3-aminopyrazine-2-carboxylato)diaquaformatopraseodymium(III)]-\m-3-aminopyrazine-2-carboxylato] hexahydrate] ; _journal_coeditor_code XU5282 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1221 _journal_page_last m1222 _journal_volume 67 _journal_year 2011 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 68.801 _cell_angle_beta 76.291 _cell_angle_gamma 79.349 _cell_length_a 9.7213 _cell_length_b 14.2113 _cell_length_c 17.6228 _exptl_crystal_F_000 1212.00 _reflns_d_resolution_high 0.7708 _[local]_cod_data_source_file xu5282Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 279.95 _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 2 0 0 10.74 28.40 7.44 o 3 0 0 5735.11 6254.58 173.14 o 4 0 0 4823.15 5507.76 108.60 o 5 0 0 18360.41 21419.52 690.14 o 6 0 0 1697.88 1904.56 46.95 o 7 0 0 6777.85 7428.63 203.31 o 8 0 0 3486.12 3557.50 92.35 o 9 0 0 4088.10 3967.63 122.31 o 10 0 0 100.96 97.79 20.77 o 11 0 0 182.81 176.99 26.54 o 12 0 0 1666.06 1621.66 122.90 o -12 1 0 556.19 379.60 93.15 o -11 1 0 26.33 5.25 18.70 o -10 1 0 3127.41 3188.59 116.86 o -9 1 0 39.07 31.80 15.85 o -8 1 0 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126.21 o 2 9 21 350.91 311.64 56.27 o 3 9 21 249.56 210.09 29.27 o 4 9 21 91.32 45.87 21.28 o 5 9 21 2421.25 2012.27 516.03 o 6 9 21 369.87 545.01 169.74 o 7 9 21 95.45 119.55 66.52 o 0 10 21 2758.42 2694.51 143.34 o 1 10 21 54.81 44.65 26.89 o 2 10 21 3.79 13.08 24.46 o 3 10 21 607.39 517.64 49.63 o 4 10 21 1157.76 1126.25 62.52 o 5 10 21 1197.23 1112.30 141.64 o 6 10 21 212.61 236.86 78.07 o 0 11 21 804.08 816.75 75.63 o 1 11 21 0.44 24.26 24.56 o 2 11 21 1092.46 1142.25 73.42 o 3 11 21 248.59 265.72 42.29 o 4 11 21 1572.87 1503.24 89.13 o 5 11 21 7.37 3.99 18.22 o 6 11 21 699.06 816.18 132.55 o 1 12 21 1305.14 1152.61 128.20 o 2 12 21 158.02 130.12 36.32 o 3 12 21 537.98 527.68 56.80 o 4 12 21 1.51 -21.86 22.81 o 5 12 21 193.38 159.11 29.63 o 2 2 22 5.83 7.62 42.90 o 3 2 22 1666.86 1881.76 187.04 o 1 3 22 0.25 -21.02 27.21 o 2 3 22 1518.15 1383.33 84.43 o 3 3 22 708.97 797.56 127.81 o 4 3 22 113.51 157.97 67.68 o 0 4 22 2.50 -23.39 23.39 o 1 4 22 756.40 771.12 58.85 o 2 4 22 819.21 771.95 47.30 o 3 4 22 52.76 32.03 47.24 o 4 4 22 294.84 375.99 97.76 o 5 4 22 89.70 39.99 56.43 o 0 5 22 348.80 339.85 108.10 o 1 5 22 1600.13 1590.23 78.60 o 2 5 22 108.79 75.09 30.88 o 3 5 22 604.22 557.31 153.26 o 4 5 22 726.86 740.39 118.95 o 5 5 22 504.87 606.37 85.08 o 0 6 22 1769.05 1701.65 167.14 o 1 6 22 48.23 40.96 37.88 o 2 6 22 217.68 149.98 70.08 o 3 6 22 2270.74 2089.38 143.48 o 4 6 22 187.78 221.27 70.41 o 5 6 22 7.59 -13.04 47.24 o 6 6 22 89.77 51.91 45.17 o 0 7 22 0.47 79.89 34.33 o 1 7 22 705.91 812.92 141.84 o 2 7 22 2040.58 2348.81 155.84 o 3 7 22 77.26 145.24 53.48 o 4 7 22 36.57 148.03 62.11 o 5 7 22 469.23 445.72 96.42 o 6 7 22 1311.59 1637.25 198.85 o 0 8 22 8.64 2.60 43.88 o 1 8 22 2217.70 2228.20 163.68 o 2 8 22 205.46 293.93 53.01 o 3 8 22 108.10 145.77 47.83 o 4 8 22 1122.56 784.86 103.78 o 5 8 22 288.13 256.14 77.88 o 6 8 22 1298.21 1328.42 270.41 o 1 9 22 588.82 544.17 64.84 o 2 9 22 52.68 41.86 31.21 o 3 9 22 2543.12 2440.86 162.35 o 4 9 22 99.98 88.22 33.82 o 5 9 22 339.25 315.07 84.68 o 2 10 22 1433.82 1319.34 83.66 o 3 10 22 905.69 980.15 91.87 o 4 10 22 113.04 69.63 23.66 o 5 10 22 561.97 527.79 107.70 o 3 11 22 3.14 48.43 37.26 o