#------------------------------------------------------------------------------ #$Date: 2009-12-10 09:06:56 +0200 (Thu, 10 Dec 2009) $ #$Revision: 927 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2223797.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_2223797_Fobs loop_ _publ_author_name 'Zhu, Ling' 'An, Zhe' _publ_section_title ; catena-Poly[[[[3-(2-pyridyl)-1H-pyrazole]cadmium(II)]-\m-oxalato] dihydrate] ; _journal_coeditor_code HB5161 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1452 _journal_volume 65 _journal_year 2009 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 92.940 _cell_angle_beta 108.555 _cell_angle_gamma 106.164 _cell_length_a 7.9200 _cell_length_b 9.6630 _cell_length_c 9.6750 _exptl_crystal_F_000 375.94 _reflns_d_resolution_high 0.8410 _[local]_cod_data_source_file hb5161Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' z in P1 P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 180.63 _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 16267.48 16353.00 162.25 o 2 0 0 5788.97 5728.29 34.61 o 3 0 0 70.65 55.44 1.36 o 4 0 0 1406.48 1324.43 9.66 o 5 0 0 2450.93 2420.40 20.44 o 6 0 0 1529.70 1524.73 21.96 o 7 0 0 632.50 665.34 13.85 o 8 0 0 24.37 23.38 3.99 o -8 1 0 65.39 66.35 5.21 o -7 1 0 43.40 43.17 4.09 o -6 1 0 131.87 138.74 5.67 o -5 1 0 105.28 109.59 4.58 o -4 1 0 43.51 44.13 2.74 o -3 1 0 157.66 148.27 3.92 o -2 1 0 559.40 580.49 7.88 o -1 1 0 10.32 -1.19 1.29 o 1 1 0 218.24 212.72 2.40 o 2 1 0 1.55 3.64 0.54 o 3 1 0 545.14 560.17 4.86 o 4 1 0 28.67 30.52 1.45 o 5 1 0 267.89 270.52 3.86 o 6 1 0 36.45 41.97 1.99 o 7 1 0 183.25 182.77 7.49 o 8 1 0 6.31 -0.03 3.26 o -8 2 0 345.18 357.88 10.59 o -7 2 0 835.25 799.73 15.24 o -6 2 0 909.96 878.22 14.91 o -5 2 0 2110.52 2032.93 25.39 o -4 2 0 3422.13 3397.16 37.03 o -3 2 0 9409.55 9499.85 92.77 o -2 2 0 32627.87 32966.10 319.73 o -1 2 0 7212.12 7710.56 75.29 o 0 2 0 2340.36 2305.07 23.45 o 1 2 0 1787.35 1820.19 19.64 o 2 2 0 6278.08 6424.15 36.70 o 3 2 0 6187.75 6346.15 54.32 o 4 2 0 3123.83 3131.30 19.96 o 5 2 0 1368.83 1394.92 10.97 o 6 2 0 148.78 155.18 3.34 o 7 2 0 223.83 251.85 5.90 o -8 3 0 88.63 78.95 5.54 o -7 3 0 0.11 -0.40 1.85 o -6 3 0 100.62 90.59 4.65 o -5 3 0 128.05 119.68 4.68 o -4 3 0 382.77 388.82 7.65 o -3 3 0 0.34 -0.99 1.15 o -2 3 0 585.46 657.49 8.71 o -1 3 0 731.29 773.56 6.60 o 0 3 0 152.14 149.03 1.85 o 1 3 0 21.05 27.56 1.06 o 2 3 0 479.48 448.50 4.06 o 3 3 0 161.99 182.20 3.85 o 4 3 0 114.07 112.48 2.55 o 5 3 0 200.38 213.18 3.63 o 6 3 0 19.45 16.49 2.77 o -8 4 0 426.28 421.86 11.51 o -7 4 0 363.02 349.18 9.56 o -6 4 0 96.01 104.84 4.95 o -5 4 0 1327.73 1350.18 18.80 o -4 4 0 8057.75 8316.74 83.20 o -3 4 0 12619.55 13113.71 126.60 o -2 4 0 4492.35 4719.62 33.69 o -1 4 0 5499.12 5394.33 37.76 o 0 4 0 1835.07 1835.98 20.55 o 1 4 0 6298.22 6425.23 45.79 o 2 4 0 4554.49 4674.55 42.15 o 3 4 0 3141.74 3114.41 24.56 o 4 4 0 427.48 437.21 8.20 o 5 4 0 99.60 100.83 4.01 o 6 4 0 116.92 132.38 6.00 o -8 5 0 17.12 19.00 3.56 o -7 5 0 6.63 6.27 2.41 o -6 5 0 94.45 88.38 4.75 o -5 5 0 2.63 3.69 1.65 o -4 5 0 142.82 154.50 4.78 o -3 5 0 116.15 106.95 3.05 o -2 5 0 165.60 157.50 3.20 o -1 5 0 1.15 8.74 0.82 o 0 5 0 785.83 715.80 10.49 o 1 5 0 3.02 9.32 1.08 o 2 5 0 325.57 329.15 5.02 o 3 5 0 133.78 145.50 3.53 o 4 5 0 161.07 161.02 5.77 o 5 5 0 246.38 269.57 8.05 o 6 5 0 135.18 135.21 6.40 o -8 6 0 154.40 165.62 7.49 o -7 6 0 843.12 841.12 15.86 o -6 6 0 4344.19 4246.72 48.38 o -5 6 0 3432.02 3433.07 39.15 o -4 6 0 1385.15 1331.71 17.71 o -3 6 0 745.20 733.69 15.58 o -2 6 0 1229.26 1131.44 10.31 o -1 6 0 4926.45 4864.92 72.67 o 0 6 0 4266.37 4194.02 44.32 o 1 6 0 2437.48 2289.74 19.36 o 2 6 0 207.91 211.82 4.30 o 3 6 0 104.84 109.58 4.57 o 4 6 0 485.12 501.60 11.28 o 5 6 0 358.21 375.69 10.22 o -8 7 0 12.49 5.64 2.84 o -7 7 0 4.83 4.85 2.47 o -6 7 0 68.35 70.67 4.52 o -5 7 0 0.08 -0.87 1.14 o -4 7 0 29.52 30.57 3.25 o -3 7 0 38.89 45.03 2.07 o -2 7 0 134.45 119.68 4.72 o -1 7 0 118.11 129.70 4.81 o 0 7 0 176.67 179.73 5.67 o 1 7 0 215.36 212.32 4.50 o 2 7 0 81.52 79.00 3.08 o 3 7 0 219.88 214.86 7.32 o 4 7 0 156.85 167.04 6.93 o 5 7 0 101.51 111.63 6.30 o -8 8 0 702.41 678.30 15.30 o -7 8 0 504.17 478.12 11.64 o -6 8 0 591.74 595.91 8.82 o -5 8 0 448.39 449.18 7.09 o -4 8 0 929.09 909.19 15.57 o -3 8 0 1537.24 1577.79 22.13 o -2 8 0 1981.17 2029.73 26.35 o -1 8 0 1787.47 1793.94 23.71 o 0 8 0 718.30 731.27 12.80 o 1 8 0 522.62 548.96 7.97 o 2 8 0 485.41 500.60 7.74 o 3 8 0 219.69 228.57 8.08 o 4 8 0 162.67 176.11 7.68 o -7 9 0 1.64 2.36 1.90 o -6 9 0 9.98 7.95 2.64 o -5 9 0 22.94 25.36 3.33 o -4 9 0 52.69 53.99 4.35 o -3 9 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173.30 175.02 7.26 o -1 -9 1 175.80 179.40 7.02 o 0 -9 1 85.88 82.55 3.36 o 1 -9 1 129.83 123.80 5.67 o 2 -9 1 434.76 437.76 10.22 o 3 -9 1 842.05 794.36 14.54 o 4 -9 1 535.09 527.39 11.74 o 5 -9 1 255.11 249.25 8.11 o 6 -9 1 185.38 181.58 6.07 o 7 -9 1 188.33 191.10 5.50 o -4 -8 1 136.41 130.86 6.79 o -3 -8 1 446.71 427.40 11.21 o -2 -8 1 917.48 913.28 16.65 o -1 -8 1 1144.63 1129.21 26.84 o 0 -8 1 1170.31 1196.99 12.63 o 1 -8 1 770.94 779.58 13.09 o 2 -8 1 521.75 547.38 10.75 o 3 -8 1 135.48 137.98 5.57 o 4 -8 1 348.72 348.26 5.90 o 5 -8 1 119.64 113.56 3.79 o 6 -8 1 121.64 120.50 5.71 o 7 -8 1 40.64 38.58 4.02 o -5 -7 1 148.86 160.87 7.32 o -4 -7 1 92.51 91.52 5.34 o -3 -7 1 242.45 265.97 8.28 o -2 -7 1 98.70 86.97 3.11 o -1 -7 1 439.15 418.97 6.28 o 0 -7 1 659.48 649.55 10.92 o 1 -7 1 1542.07 1535.12 20.05 o 2 -7 1 799.11 816.38 8.53 o 3 -7 1 508.66 501.19 6.60 o 4 -7 1 760.71 751.62 12.33 o 5 -7 1 773.59 790.89 13.75 o 6 -7 1 882.37 848.37 15.34 o 7 -7 1 282.56 306.11 9.37 o 8 -7 1 61.73 68.66 5.31 o -6 -6 1 300.94 307.36 9.79 o -5 -6 1 554.09 563.04 12.73 o -4 -6 1 584.60 593.35 12.43 o -3 -6 1 594.80 574.29 11.67 o -2 -6 1 620.42 600.23 7.44 o -1 -6 1 1557.46 1515.56 13.93 o 0 -6 1 920.35 906.42 12.76 o 1 -6 1 519.49 467.41 8.38 o 2 -6 1 149.65 154.34 3.40 o 3 -6 1 318.37 288.00 6.23 o 4 -6 1 413.29 401.09 8.31 o 5 -6 1 764.49 786.87 13.55 o 6 -6 1 201.86 213.73 7.12 o 7 -6 1 223.34 225.34 8.01 o 8 -6 1 17.05 14.54 3.40 o -6 -5 1 107.83 102.89 5.90 o -5 -5 1 268.54 264.95 8.11 o -4 -5 1 109.75 123.27 5.21 o -3 -5 1 277.63 269.69 5.67 o -2 -5 1 293.87 274.12 3.30 o -1 -5 1 2278.74 2327.41 14.76 o 0 -5 1 2315.70 2276.58 38.93 o 1 -5 1 1780.83 1734.81 23.99 o 2 -5 1 2120.79 2145.82 17.16 o 3 -5 1 585.76 567.33 9.30 o 4 -5 1 2221.92 2175.70 26.15 o 5 -5 1 608.57 624.88 11.58 o 6 -5 1 792.63 777.80 14.31 o 8 -5 1 347.74 359.96 10.82 o -7 -4 1 101.17 102.13 5.94 o -6 -4 1 170.76 180.10 6.79 o -5 -4 1 459.86 441.62 10.06 o -4 -4 1 1184.90 1189.88 11.63 o -3 -4 1 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16.74 20.18 1.54 o 4 4 1 252.87 259.06 4.92 o 5 4 1 30.93 32.60 2.28 o -9 5 1 132.75 136.40 7.32 o -8 5 1 319.70 344.69 10.36 o -7 5 1 379.73 369.46 9.96 o -6 5 1 1266.51 1265.65 19.06 o -5 5 1 1177.09 1132.55 16.49 o -4 5 1 1360.79 1328.61 19.11 o -3 5 1 3281.11 3294.48 34.81 o -2 5 1 5326.55 5112.30 36.53 o -1 5 1 3791.25 3951.36 41.72 o 0 5 1 3215.51 3147.38 34.23 o 1 5 1 1377.29 1349.58 13.77 o 2 5 1 1011.30 982.99 10.23 o 3 5 1 647.71 664.81 14.21 o 4 5 1 1652.39 1686.18 22.79 o 5 5 1 418.29 425.46 7.07 o -8 6 1 121.20 120.31 6.53 o -7 6 1 240.60 238.20 8.08 o -6 6 1 94.44 99.27 5.14 o -5 6 1 102.31 108.49 4.63 o -4 6 1 29.24 22.74 1.61 o -3 6 1 1.88 3.94 0.90 o -2 6 1 14.97 8.40 0.93 o -1 6 1 29.90 28.30 2.41 o 0 6 1 32.20 26.51 2.41 o 1 6 1 94.41 97.48 3.03 o 2 6 1 134.45 130.92 3.63 o 3 6 1 0.10 -0.40 1.26 o 4 6 1 3.25 3.21 3.48 o 5 6 1 0.02 -1.62 2.01 o -8 7 1 310.34 285.73 9.53 o -7 7 1 665.34 671.44 13.98 o -6 7 1 766.84 731.33 9.64 o -5 7 1 2039.75 1965.39 17.95 o -4 7 1 1256.11 1233.45 12.25 o -3 7 1 2015.47 2017.14 25.72 o -2 7 1 1103.20 1114.28 16.56 o -1 7 1 2555.06 2577.38 30.74 o 0 7 1 1346.62 1310.31 18.34 o 1 7 1 975.39 940.29 10.71 o 2 7 1 1213.64 1225.06 13.14 o 3 7 1 282.09 270.17 5.60 o 4 7 1 175.84 180.03 7.26 o -8 8 1 0.28 0.23 2.34 o -7 8 1 0.98 -1.60 1.67 o -6 8 1 7.76 10.19 1.82 o -5 8 1 6.40 8.16 1.53 o -4 8 1 12.50 10.78 2.37 o -3 8 1 2.82 5.54 2.11 o -2 8 1 2.72 4.09 2.04 o -1 8 1 1.10 2.70 1.88 o 0 8 1 217.58 217.63 6.86 o 1 8 1 87.22 93.58 3.54 o 2 8 1 34.28 32.87 2.82 o 3 8 1 14.29 15.17 3.03 o -7 9 1 357.68 337.63 9.96 o -6 9 1 438.81 398.61 10.62 o -5 9 1 993.48 980.45 17.48 o -4 9 1 887.08 891.31 16.23 o -3 9 1 1285.48 1313.04 20.51 o -2 9 1 491.68 524.13 11.67 o -1 9 1 432.95 430.27 10.39 o 0 9 1 963.96 1006.57 16.85 o 1 9 1 610.00 603.75 11.67 o 2 9 1 465.54 457.78 11.84 o -6 10 1 5.54 3.17 2.64 o -5 10 1 12.46 10.65 3.07 o -4 10 1 28.23 19.46 3.56 o -3 10 1 0.35 -2.31 2.31 o -2 10 1 35.68 37.23 4.09 o -1 10 1 0.09 1.29 2.41 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