#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/73/2207347.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_2207347_Fobs loop_ _publ_author_name 'Li, Xin-Hua' _publ_section_title ; Bis(dimethylammonium) di-\m-pyrazole-3,5-dicarboxylato(3--)-bis[aquacopper(II)] monohydrate ; _journal_coeditor_code SJ6140 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2405 _journal_page_last m2407 _journal_volume 61 _journal_year 2005 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 109.775 _cell_angle_beta 111.109 _cell_angle_gamma 91.252 _cell_length_a 9.2094 _cell_length_b 10.6365 _cell_length_c 12.6853 _exptl_crystal_F_000 592.00 _reflns_d_resolution_high 0.8378 _[local]_cod_data_source_file sj6140Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' l050415m in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 296.88 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -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 6038.06 6208.11 61.01 o 2 0 0 31.78 22.95 1.68 o 3 0 0 1322.37 1364.58 17.62 o 4 0 0 2030.03 2017.86 25.31 o 5 0 0 528.40 495.78 10.66 o 6 0 0 6498.75 6263.89 68.90 o 7 0 0 15.96 16.94 4.42 o 8 0 0 113.41 119.40 14.58 o 9 0 0 309.21 329.03 22.58 o 10 0 0 745.67 703.93 35.41 o -10 1 0 512.47 532.54 30.77 o -9 1 0 48.68 80.05 13.35 o -8 1 0 119.28 138.75 15.09 o -7 1 0 786.61 831.32 31.74 o -6 1 0 56.52 69.83 9.48 o -5 1 0 112.65 133.45 5.04 o -4 1 0 6266.23 6305.92 65.31 o -3 1 0 290.77 253.95 8.74 o -2 1 0 355.11 294.49 5.65 o -1 1 0 1002.91 1083.34 21.87 o 0 1 0 3470.15 3678.63 64.37 o 1 1 0 1703.62 1783.62 27.06 o 2 1 0 7407.69 7501.32 74.73 o 3 1 0 1109.79 989.04 14.66 o 4 1 0 107.49 118.26 8.98 o 5 1 0 34.07 19.33 3.04 o 6 1 0 1657.67 1630.73 25.98 o 7 1 0 794.58 881.76 22.31 o 8 1 0 8.83 10.97 5.61 o 9 1 0 638.84 674.45 32.77 o -10 2 0 100.06 86.18 14.19 o -9 2 0 200.38 238.34 19.16 o -8 2 0 18.40 36.51 5.93 o -7 2 0 2780.00 2880.23 49.12 o -6 2 0 1089.54 1072.05 35.35 o -5 2 0 198.20 197.72 7.51 o -4 2 0 0.86 3.46 1.18 o -3 2 0 5928.73 6308.95 111.72 o -2 2 0 11961.58 13319.19 219.51 o -1 2 0 12766.75 12932.69 288.46 o 0 2 0 2828.43 2862.34 52.57 o 1 2 0 201.42 216.80 9.35 o 2 2 0 286.48 251.39 7.70 o 3 2 0 7332.18 7632.20 78.55 o 4 2 0 66.15 94.95 5.11 o 5 2 0 2665.21 2725.53 35.78 o 6 2 0 285.54 296.70 9.87 o 7 2 0 35.17 23.87 5.16 o 8 2 0 655.75 658.19 31.22 o 9 2 0 1050.45 1085.01 43.41 o -10 3 0 122.83 121.20 16.51 o -9 3 0 77.24 92.63 14.13 o -8 3 0 166.99 128.58 10.00 o -7 3 0 148.68 142.87 15.67 o -6 3 0 318.90 348.58 18.71 o -5 3 0 2513.33 2453.32 56.83 o -4 3 0 5594.14 5536.40 103.85 o -3 3 0 102.61 101.66 7.87 o -2 3 0 430.95 487.66 11.13 o -1 3 0 49.28 23.22 2.97 o 0 3 0 613.14 636.13 17.42 o 1 3 0 813.89 909.37 23.93 o 2 3 0 10169.73 10478.56 128.54 o 3 3 0 555.93 601.90 15.33 o 4 3 0 235.65 217.07 9.49 o 5 3 0 2461.80 2339.69 133.00 o 6 3 0 5270.01 5256.75 77.79 o 7 3 0 75.52 99.31 8.80 o 8 3 0 184.44 183.38 11.75 o 9 3 0 73.65 100.56 15.35 o -10 4 0 3.95 14.58 6.97 o -9 4 0 20.54 17.29 5.13 o -8 4 0 1215.09 1050.87 27.38 o -7 4 0 283.07 321.42 19.74 o -6 4 0 20.86 15.67 5.81 o -5 4 0 238.89 229.57 14.38 o -4 4 0 1203.85 1178.03 33.41 o -3 4 0 213.88 200.09 9.80 o -2 4 0 4280.46 4288.46 56.11 o -1 4 0 1418.82 1443.97 32.06 o 0 4 0 2.81 2.45 2.52 o 1 4 0 1028.57 1033.67 28.64 o 2 4 0 15117.30 16785.48 290.98 o 3 4 0 958.49 1047.21 22.78 o 4 4 0 609.33 580.54 17.13 o 5 4 0 281.27 289.62 12.51 o 6 4 0 1.19 3.51 3.23 o 7 4 0 674.42 670.94 32.22 o 8 4 0 1876.80 1699.75 55.41 o -9 5 0 27.69 18.67 8.16 o -8 5 0 59.83 55.02 11.48 o -7 5 0 34.97 42.25 9.22 o -6 5 0 352.95 335.68 19.29 o -5 5 0 1047.12 1031.67 33.99 o -4 5 0 63.48 69.53 9.03 o -3 5 0 307.47 318.18 8.90 o -2 5 0 252.77 263.60 8.51 o -1 5 0 1145.91 1074.24 27.87 o 0 5 0 1772.08 1800.55 42.77 o 1 5 0 1401.61 1453.13 38.51 o 2 5 0 586.74 591.63 22.96 o 3 5 0 4.40 1.68 3.42 o 4 5 0 1824.99 1641.68 46.57 o 5 5 0 1375.56 1371.05 38.48 o 6 5 0 194.29 186.29 11.11 o 7 5 0 23.94 52.48 8.04 o 8 5 0 67.59 65.47 9.25 o -9 6 0 238.17 258.83 14.41 o -8 6 0 234.24 205.44 17.35 o -7 6 0 10.43 9.09 6.45 o -6 6 0 78.37 69.73 10.90 o -5 6 0 794.25 769.14 29.74 o -4 6 0 0.02 0.19 2.77 o -3 6 0 1002.77 949.02 44.64 o -2 6 0 441.17 407.57 12.10 o -1 6 0 23.04 22.25 4.97 o 0 6 0 1400.01 1387.08 37.35 o 1 6 0 7059.27 7160.59 136.68 o 2 6 0 4.33 3.48 3.42 o 3 6 0 155.80 149.71 12.51 o 4 6 0 55.89 61.28 10.45 o 5 6 0 2.08 14.51 6.32 o 6 6 0 941.74 821.71 35.28 o 7 6 0 1094.16 1089.53 44.12 o -9 7 0 2.20 19.16 7.29 o -8 7 0 1.80 15.29 6.58 o -7 7 0 203.82 170.81 17.03 o -6 7 0 402.88 388.50 22.96 o -5 7 0 333.31 307.94 19.61 o -4 7 0 161.32 154.23 13.09 o -3 7 0 353.24 337.61 19.03 o -2 7 0 797.27 791.80 19.28 o -1 7 0 309.32 259.82 14.32 o 0 7 0 1125.71 1052.44 33.54 o 1 7 0 502.96 473.07 21.93 o 2 7 0 103.39 99.40 11.80 o 3 7 0 999.83 1021.67 37.15 o 4 7 0 622.98 579.31 28.06 o 5 7 0 3.99 7.10 6.13 o 6 7 0 26.46 17.42 7.80 o 7 7 0 173.02 209.77 21.03 o -8 8 0 42.10 29.28 9.03 o -7 8 0 38.01 61.28 12.13 o -6 8 0 244.36 232.60 18.32 o -5 8 0 2.25 5.03 5.61 o -4 8 0 77.69 83.08 12.19 o -3 8 0 4.48 11.74 5.81 o -2 8 0 47.96 45.48 5.72 o -1 8 0 583.99 599.75 24.45 o 0 8 0 837.18 790.75 29.61 o 1 8 0 119.23 112.43 12.51 o 2 8 0 61.09 53.67 9.93 o 3 8 0 15.31 9.09 5.16 o 4 8 0 17.87 15.48 6.77 o 5 8 0 18.98 17.54 8.13 o 6 8 0 654.60 592.01 32.83 o -7 9 0 144.56 180.87 19.35 o -6 9 0 58.97 61.92 12.00 o -5 9 0 11.91 8.64 5.87 o -4 9 0 407.35 453.27 26.25 o -3 9 0 340.29 331.42 21.87 o -2 9 0 3.25 0.45 4.19 o -1 9 0 4.59 7.29 4.64 o 0 9 0 181.37 177.19 14.51 o 1 9 0 0.65 1.16 3.87 o 2 9 0 375.45 363.93 22.38 o 3 9 0 391.75 386.83 24.45 o 4 9 0 0.10 14.06 6.19 o 5 9 0 85.45 61.54 13.09 o -6 10 0 38.83 47.02 11.48 o -5 10 0 14.61 17.29 6.90 o -4 10 0 91.06 108.56 15.93 o -3 10 0 9.43 22.77 7.74 o -2 10 0 198.63 190.54 16.77 o -1 10 0 685.47 676.32 29.74 o 0 10 0 102.23 101.33 13.35 o 1 10 0 11.59 11.68 6.13 o 2 10 0 194.12 185.96 18.84 o 3 10 0 288.82 317.94 23.41 o 4 10 0 125.57 148.87 18.32 o -5 11 0 22.97 30.64 9.35 o -4 11 0 191.58 236.66 20.77 o -3 11 0 30.41 30.64 9.29 o -2 11 0 109.00 105.72 15.67 o -1 11 0 81.05 71.79 12.51 o 0 11 0 19.23 24.12 8.00 o 1 11 0 114.82 111.98 15.29 o 2 11 0 186.02 236.08 20.19 o 0 -12 1 25.40 33.48 9.09 o 1 -12 1 12.51 17.03 5.74 o 2 -12 1 18.47 36.38 9.03 o 3 -12 1 149.11 135.78 17.42 o -3 -11 1 47.80 50.12 11.22 o -2 -11 1 110.29 127.14 16.64 o -1 -11 1 181.20 170.22 17.93 o 0 -11 1 264.61 253.69 19.09 o 1 -11 1 210.49 189.25 16.38 o 2 -11 1 8.41 13.55 7.22 o 3 -11 1 160.08 194.35 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