#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:39:19 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181183 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/62/2226224.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_2226224_Fobs loop_ _publ_author_name 'Pochodylo, Amy L.' 'LaDuca, Robert L.' _publ_section_title ; catena-Poly[[diaquacadmium(II)]bis(\m-2,2-dimethylbutanedioato-\k^4^O,O':O'',O''')[diaquacadmium(II)]-\m-1,4-bis(3-pyridylmethyl)piperazine-\k^2^N^3^:N^3'^] ; _journal_coeditor_code LH5049 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m708 _journal_volume 66 _journal_year 2010 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 114.461 _cell_angle_beta 101.274 _cell_angle_gamma 106.687 _cell_length_a 9.2746 _cell_length_b 10.3776 _cell_length_c 10.6245 _exptl_crystal_F_000 432.00 _reflns_d_resolution_high 0.8301 _cod_data_source_file lh5049Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' p1b in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 203.80 _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, 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316.36 336.68 30.26 o -9 2 0 7.76 7.15 2.22 o -8 2 0 333.69 383.74 17.44 o -7 2 0 1861.66 1970.28 81.44 o -6 2 0 1337.90 1492.91 55.93 o -5 2 0 3530.21 3590.05 132.41 o -4 2 0 1553.90 1582.74 59.13 o -3 2 0 128.47 115.55 4.91 o -2 2 0 8231.24 7375.90 271.87 o -1 2 0 515.52 514.86 21.15 o 0 2 0 16936.06 14535.58 536.82 o 1 2 0 97.89 122.88 5.10 o 2 2 0 469.68 476.24 20.09 o 3 2 0 3941.07 4121.04 167.68 o 4 2 0 1264.27 1294.08 53.91 o 5 2 0 4.83 5.34 1.22 o 6 2 0 748.03 774.30 46.84 o 7 2 0 6.28 4.63 1.56 o 8 2 0 348.21 341.94 36.90 o 9 2 0 282.32 259.31 32.02 o -10 3 0 342.78 361.68 23.16 o -9 3 0 410.03 387.43 36.91 o -8 3 0 831.71 890.65 43.04 o -7 3 0 1687.47 1850.44 76.03 o -6 3 0 38.63 41.47 2.56 o -5 3 0 3823.73 4091.40 150.89 o -4 3 0 2223.45 2295.70 85.25 o -3 3 0 1123.49 1140.02 42.61 o -2 3 0 11020.05 9887.91 364.71 o -1 3 0 334.17 339.55 13.17 o 0 3 0 169.86 158.96 6.48 o 1 3 0 1648.88 1597.75 59.60 o 2 3 0 13.92 17.92 1.50 o 3 3 0 1686.96 1637.81 66.44 o 4 3 0 1954.39 2036.23 84.14 o 5 3 0 5.96 4.57 1.47 o 6 3 0 656.18 560.87 32.24 o 7 3 0 190.58 201.78 15.06 o 8 3 0 160.60 150.77 11.70 o -10 4 0 363.74 326.84 26.60 o -9 4 0 335.98 354.53 28.41 o -8 4 0 153.73 166.31 11.64 o -7 4 0 1893.90 2028.17 83.38 o -6 4 0 12.43 13.84 1.56 o -5 4 0 1938.09 1976.58 73.47 o -4 4 0 3012.46 2953.66 109.48 o -3 4 0 455.67 513.70 19.74 o -2 4 0 4917.37 4913.82 181.27 o -1 4 0 1968.40 1887.68 70.36 o 0 4 0 1637.66 1704.09 63.72 o 1 4 0 2927.50 2763.07 111.62 o 2 4 0 13.74 13.62 1.45 o 3 4 0 587.48 553.85 26.92 o 4 4 0 614.62 652.61 31.46 o 5 4 0 104.20 98.77 6.82 o 6 4 0 603.86 490.70 29.05 o 7 4 0 156.76 137.44 10.72 o -10 5 0 573.09 569.47 42.85 o -9 5 0 553.23 551.12 54.90 o -8 5 0 99.61 97.46 7.82 o -7 5 0 786.41 829.84 36.70 o -6 5 0 1027.80 1106.04 46.54 o -5 5 0 565.77 572.55 22.26 o -4 5 0 4119.01 4235.48 156.35 o -3 5 0 29.10 38.30 2.24 o -2 5 0 2211.00 2101.69 78.36 o -1 5 0 2802.77 2735.75 111.23 o 0 5 0 138.60 147.37 7.10 o 1 5 0 3276.25 3319.79 133.57 o 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0 14.04 12.15 3.32 o 4 7 0 324.20 350.28 34.63 o 5 7 0 56.06 73.79 10.38 o -10 8 0 0.83 -0.20 1.68 o -9 8 0 86.61 111.46 12.44 o -8 8 0 257.18 283.76 19.97 o -7 8 0 70.71 76.90 5.90 o -6 8 0 3614.13 3459.91 184.70 o -5 8 0 47.99 45.42 4.17 o -4 8 0 800.45 807.98 39.15 o -3 8 0 977.70 967.49 42.60 o -2 8 0 27.08 22.99 2.85 o -1 8 0 423.76 413.94 34.92 o 0 8 0 276.18 263.11 20.08 o 1 8 0 328.98 302.57 21.66 o 2 8 0 440.49 439.09 32.90 o 3 8 0 176.75 185.34 16.48 o -9 9 0 102.93 127.07 17.63 o -8 9 0 413.71 448.76 39.82 o -7 9 0 44.18 50.48 5.59 o -6 9 0 423.49 406.90 23.22 o -5 9 0 308.32 300.79 20.88 o -4 9 0 705.80 644.05 36.77 o -3 9 0 789.11 663.26 45.97 o -2 9 0 50.68 43.76 4.30 o -1 9 0 32.17 34.96 3.60 o 0 9 0 87.13 89.46 9.64 o 1 9 0 2.93 1.58 1.60 o 2 9 0 564.79 654.90 38.19 o -8 10 0 291.97 313.51 27.46 o -7 10 0 45.70 48.08 4.76 o -6 10 0 482.57 454.73 27.53 o -5 10 0 79.59 77.99 7.27 o -4 10 0 89.27 82.54 7.67 o -3 10 0 652.43 583.70 39.72 o -2 10 0 103.56 100.09 8.48 o -1 10 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8 -9 1 0.34 0.33 1.09 o 9 -9 1 222.49 240.33 25.34 o -4 -8 1 362.18 301.21 33.99 o -3 -8 1 18.83 17.79 5.22 o -2 -8 1 198.60 158.01 14.39 o -1 -8 1 764.03 745.06 50.42 o 0 -8 1 4.52 3.56 1.38 o 1 -8 1 809.42 824.33 39.12 o 2 -8 1 1403.05 1440.75 66.34 o 3 -8 1 101.75 119.74 6.58 o 4 -8 1 211.70 218.72 10.71 o 5 -8 1 408.38 413.93 21.27 o 6 -8 1 498.78 519.79 25.96 o 7 -8 1 674.94 683.20 33.71 o 8 -8 1 111.62 118.75 12.61 o 9 -8 1 88.07 71.48 8.94 o 10 -8 1 195.47 208.07 19.28 o -5 -7 1 6.87 6.45 1.84 o -4 -7 1 341.04 262.87 21.10 o -3 -7 1 563.77 505.37 29.81 o -2 -7 1 701.10 666.78 37.57 o -1 -7 1 144.90 138.24 8.27 o 0 -7 1 56.82 52.01 4.12 o 1 -7 1 1156.17 1090.65 58.26 o 2 -7 1 1653.10 1746.92 72.06 o 3 -7 1 1.05 1.20 0.80 o 4 -7 1 1005.15 1008.01 42.33 o 5 -7 1 186.01 196.36 10.90 o 6 -7 1 4.39 3.43 1.40 o 7 -7 1 294.79 301.81 17.00 o 8 -7 1 280.57 308.15 18.09 o 9 -7 1 49.71 43.02 6.69 o 10 -7 1 488.62 455.69 35.85 o -6 -6 1 274.39 291.68 16.45 o -5 -6 1 53.54 47.98 5.23 o -4 -6 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3257.47 3149.37 127.56 o 2 -1 1 72.37 76.87 3.35 o 3 -1 1 1485.36 1372.19 56.29 o 4 -1 1 2100.12 2105.89 78.37 o 5 -1 1 960.95 968.79 40.58 o 6 -1 1 1652.31 1675.87 69.08 o 7 -1 1 54.47 44.99 4.62 o 8 -1 1 89.91 79.39 7.19 o 9 -1 1 311.80 268.58 20.63 o 10 -1 1 0.69 -0.24 1.32 o -10 0 1 274.08 269.54 22.47 o -9 0 1 33.34 38.07 3.85 o -8 0 1 168.32 184.17 12.34 o -7 0 1 687.29 690.16 30.48 o -6 0 1 96.83 96.60 5.40 o -5 0 1 2417.68 2400.80 89.30 o -4 0 1 2581.57 2565.03 94.98 o -3 0 1 27.54 33.54 1.88 o -2 0 1 107.41 113.57 4.61 o -1 0 1 3504.24 3267.13 148.77 o 0 0 1 5684.01 5102.34 231.07 o 1 0 1 1070.67 983.19 39.62 o 2 0 1 188.35 190.88 8.40 o 3 0 1 589.45 531.36 22.43 o 4 0 1 3323.21 3245.89 132.00 o 5 0 1 22.59 21.01 2.06 o 6 0 1 1328.26 1343.27 55.74 o 7 0 1 27.02 26.13 2.95 o 8 0 1 72.37 78.05 7.65 o 9 0 1 196.42 194.92 13.76 o -10 1 1 472.52 456.81 34.38 o -9 1 1 181.52 204.28 16.69 o -8 1 1 858.95 930.30 39.51 o -7 1 1 230.51 249.61 11.86 o -6 1 1 15.67 17.38 1.59 o -5 1 1 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