#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/58/2235843.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_2235843_Fobs loop_ _publ_author_name 'Kraft, Peter E.' 'LaDuca, Robert L.' _publ_section_title ; catena-Poly[[tetra-\m-benzoato-\k^8^O:O'-dicopper(II)]-\m-[N-(pyridin-4-yl)nicotinamide]-\k^2^N:N'-[dibenzoato-\k^2^O-copper(II)]-\m-[N-(pyridin-4-yl)nicotinamide]-\k^2^N:N'] ; _journal_coeditor_code HB6888 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1049 _journal_page_last m1050 _journal_volume 68 _journal_year 2012 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 85.471 _cell_angle_beta 75.804 _cell_angle_gamma 75.007 _cell_length_a 8.9183 _cell_length_b 11.3348 _cell_length_c 15.5534 _exptl_crystal_F_000 673.00 _reflns_d_resolution_high 0.8301 _[local]_cod_data_source_file hb6888Isup2.hkl _[local]_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 234.08 _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 2958.74 3086.22 29.84 o 2 0 0 2751.28 3034.55 36.31 o 3 0 0 3609.32 3353.71 42.95 o 4 0 0 355.06 348.38 14.27 o 5 0 0 461.12 456.21 23.23 o 6 0 0 650.04 626.12 21.85 o 7 0 0 42.67 34.76 11.77 o 8 0 0 1163.31 1236.91 71.56 o 9 0 0 93.72 49.70 29.29 o 10 0 0 46.44 1.50 24.94 o -9 1 0 17.59 23.90 28.88 o -8 1 0 2105.61 2142.91 93.49 o -7 1 0 161.84 112.12 18.83 o -6 1 0 780.48 792.02 26.63 o -5 1 0 14.27 4.64 6.41 o -4 1 0 0.70 -0.79 5.20 o -3 1 0 4922.27 4879.75 53.49 o -2 1 0 448.98 438.24 17.59 o -1 1 0 1571.51 1672.03 24.07 o 0 1 0 23524.10 24248.52 309.31 o 1 1 0 487.04 485.33 10.62 o 2 1 0 5216.12 5496.38 58.39 o 3 1 0 143.16 115.75 10.44 o 4 1 0 1514.32 1723.10 43.95 o 5 1 0 1063.14 978.20 24.21 o 6 1 0 130.24 141.56 12.61 o 7 1 0 231.52 194.54 20.86 o 8 1 0 436.16 417.39 35.59 o 9 1 0 167.57 191.07 39.16 o 10 1 0 15.92 20.89 26.20 o -9 2 0 4.51 9.08 25.07 o -8 2 0 1187.78 1109.06 54.82 o -7 2 0 0.79 -6.82 11.15 o -6 2 0 660.09 635.91 23.59 o -5 2 0 238.95 248.60 13.70 o -4 2 0 8.46 8.38 5.55 o -3 2 0 6190.03 5963.41 69.40 o -2 2 0 1081.30 1165.61 20.32 o -1 2 0 264.94 255.14 15.91 o 0 2 0 1061.54 1097.03 19.07 o 1 2 0 8808.27 9054.05 88.20 o 2 2 0 2204.22 2307.86 31.18 o 3 2 0 9747.08 9598.34 99.63 o 4 2 0 1238.30 1485.39 32.00 o 5 2 0 1800.83 1778.22 33.19 o 6 2 0 20.05 10.58 7.76 o 7 2 0 13.17 -1.26 10.93 o 8 2 0 385.96 492.59 31.20 o 9 2 0 0.20 6.03 24.01 o 10 2 0 4.67 12.74 28.59 o -9 3 0 273.68 287.77 47.87 o -8 3 0 379.87 399.89 49.10 o -7 3 0 70.67 49.15 20.72 o -6 3 0 892.22 887.28 28.30 o -5 3 0 142.23 180.96 14.49 o -4 3 0 8.77 12.53 6.12 o -3 3 0 3403.39 3169.33 39.16 o -2 3 0 6.42 9.80 4.88 o -1 3 0 4523.96 4466.88 48.40 o 0 3 0 19.80 13.06 6.18 o 1 3 0 469.74 492.45 13.85 o 2 3 0 1402.03 1298.41 20.25 o 3 3 0 111.84 133.58 9.30 o 4 3 0 1446.26 1677.61 29.25 o 5 3 0 5881.88 5661.41 71.77 o 6 3 0 1275.48 1275.22 34.71 o 7 3 0 210.15 223.46 22.56 o 8 3 0 812.37 876.66 39.24 o 9 3 0 27.51 14.48 18.11 o 10 3 0 17.84 9.08 26.77 o -8 4 0 3.21 -16.79 16.79 o -7 4 0 75.52 72.79 18.02 o -6 4 0 3940.28 3780.92 76.14 o -5 4 0 80.37 63.67 12.96 o -4 4 0 2.01 2.68 7.89 o -3 4 0 2365.41 2286.63 48.60 o -2 4 0 219.18 221.20 11.17 o -1 4 0 5429.03 5372.44 63.24 o 0 4 0 190.37 254.19 14.13 o 1 4 0 323.23 268.47 17.30 o 2 4 0 115.19 66.19 8.03 o 3 4 0 142.95 171.46 9.53 o 4 4 0 183.96 232.79 11.99 o 5 4 0 5099.38 5071.02 66.24 o 6 4 0 157.70 199.82 17.48 o 7 4 0 619.66 610.70 30.08 o 8 4 0 208.69 263.77 26.05 o 9 4 0 5.12 -16.31 16.31 o 10 4 0 78.56 46.55 25.62 o -8 5 0 52.99 36.69 22.17 o -7 5 0 218.12 244.37 32.80 o -6 5 0 2924.16 3080.91 59.53 o -5 5 0 17.41 -3.36 10.13 o -4 5 0 5.89 2.52 8.88 o -3 5 0 1803.62 1781.33 40.29 o -2 5 0 325.72 307.89 13.69 o -1 5 0 1130.82 1062.36 21.38 o 0 5 0 238.70 282.42 15.22 o 1 5 0 11.81 10.09 7.21 o 2 5 0 2581.21 2484.02 34.33 o 3 5 0 1632.83 1741.98 41.57 o 4 5 0 1.24 -3.78 5.92 o 5 5 0 3250.42 2938.74 54.53 o 6 5 0 1408.71 1239.99 46.81 o 7 5 0 1006.10 1012.15 48.77 o 8 5 0 884.16 908.70 41.11 o 9 5 0 4.04 -14.30 14.30 o 10 5 0 372.69 416.98 58.93 o -7 6 0 62.81 20.53 20.25 o -6 6 0 235.94 297.11 28.42 o -5 6 0 265.86 255.65 21.94 o -4 6 0 896.86 789.29 30.51 o -3 6 0 859.93 789.26 28.45 o -2 6 0 1.76 3.75 7.67 o -1 6 0 2539.31 2584.51 64.73 o 0 6 0 9.60 3.46 6.94 o 1 6 0 19.81 11.17 7.49 o 2 6 0 4173.56 4129.16 53.95 o 3 6 0 59.20 67.91 9.53 o 4 6 0 189.02 236.79 15.64 o 5 6 0 2531.06 2445.27 45.80 o 6 6 0 313.91 271.54 30.05 o 7 6 0 28.82 30.62 12.89 o 8 6 0 1798.54 1726.96 68.25 o 9 6 0 23.85 4.48 16.40 o 10 6 0 544.42 556.88 99.86 o -7 7 0 9.60 29.44 26.89 o -6 7 0 511.11 513.22 80.05 o -5 7 0 284.93 262.18 26.80 o -4 7 0 37.29 49.13 15.07 o -3 7 0 1151.42 1094.32 48.61 o -2 7 0 9.45 8.80 10.72 o -1 7 0 1209.07 1229.00 35.80 o 0 7 0 15.68 13.24 8.58 o 1 7 0 116.83 153.99 16.51 o 2 7 0 4059.18 4074.22 66.42 o 3 7 0 3.81 6.57 7.67 o 4 7 0 140.15 158.35 16.24 o 5 7 0 306.34 336.14 22.18 o 6 7 0 1.56 2.57 10.38 o 7 7 0 967.89 1016.85 43.67 o 8 7 0 408.38 350.45 36.44 o 9 7 0 112.01 71.36 24.04 o -6 8 0 102.80 108.80 35.15 o -5 8 0 2.88 -5.23 15.10 o -4 8 0 89.39 89.48 18.95 o -3 8 0 284.59 338.22 61.65 o -2 8 0 31.56 23.26 12.63 o -1 8 0 3453.78 3238.05 64.43 o 0 8 0 1.29 -0.40 8.63 o 1 8 0 33.03 18.79 9.89 o 2 8 0 1437.66 1464.10 44.23 o 3 8 0 6.44 4.16 8.88 o 4 8 0 680.47 719.04 55.96 o 5 8 0 147.79 159.76 20.16 o 6 8 0 167.65 137.91 18.31 o 7 8 0 978.38 1103.66 47.64 o 8 8 0 7.23 7.29 18.94 o 9 8 0 12.02 5.98 20.58 o -5 9 0 0.33 5.78 17.72 o -4 9 0 127.67 171.09 25.79 o -3 9 0 0.74 6.83 14.43 o -2 9 0 57.18 31.34 20.39 o -1 9 0 1035.02 1106.03 41.78 o 0 9 0 18.83 20.57 11.99 o 1 9 0 504.86 530.47 25.89 o 2 9 0 318.89 293.68 22.12 o 3 9 0 31.81 -1.61 11.18 o 4 9 0 2756.30 2739.08 68.34 o 5 9 0 305.40 308.45 28.10 o 6 9 0 62.53 46.26 15.75 o 7 9 0 497.95 556.15 32.29 o 8 9 0 184.52 197.39 32.17 o 9 9 0 63.95 19.76 21.08 o -4 10 0 1308.27 1308.42 65.61 o -3 10 0 76.73 31.65 17.79 o -2 10 0 6.19 19.00 15.73 o -1 10 0 1581.98 1623.54 51.33 o 0 10 0 1765.89 1661.24 60.82 o 1 10 0 145.66 161.88 21.50 o 2 10 0 1779.47 1758.48 50.36 o 3 10 0 104.27 89.41 19.35 o 4 10 0 1546.95 1543.14 53.01 o 5 10 0 177.59 158.97 23.09 o 6 10 0 159.08 186.40 26.66 o 7 10 0 743.49 776.54 78.16 o 8 10 0 50.30 39.43 22.75 o -3 11 0 7.18 6.84 17.27 o -2 11 0 124.65 127.62 24.71 o -1 11 0 356.82 384.07 34.00 o 0 11 0 136.15 118.86 19.33 o 1 11 0 329.31 386.63 32.52 o 2 11 0 41.40 8.00 17.97 o 3 11 0 29.49 70.24 24.68 o 4 11 0 419.10 421.86 33.98 o 5 11 0 90.69 58.15 19.85 o 6 11 0 137.07 65.08 32.24 o 7 11 0 569.35 546.72 39.55 o 8 11 0 0.33 -10.29 33.16 o -2 12 0 332.34 250.15 32.20 o -1 12 0 84.64 112.47 21.51 o 0 12 0 98.45 42.72 20.77 o 1 12 0 897.66 884.49 39.59 o 2 12 0 150.90 197.18 45.17 o 3 12 0 88.31 102.12 26.56 o 4 12 0 351.54 333.09 33.71 o 5 12 0 95.19 42.05 20.06 o 6 12 0 47.60 26.18 20.56 o 7 12 0 278.59 284.14 49.17 o 0 13 0 0.65 9.59 17.43 o 1 13 0 357.81 363.64 36.21 o 2 13 0 7.71 29.87 23.29 o 3 13 0 25.43 12.92 21.77 o 4 13 0 67.26 90.07 28.69 o 5 13 0 27.27 -1.93 20.61 o -5 -13 1 541.37 551.67 43.54 o -4 -13 1 600.59 609.56 41.90 o -3 -13 1 279.16 339.00 41.39 o -2 -13 1 24.39 38.70 23.73 o -1 -13 1 52.48 78.00 23.65 o 0 -13 1 64.44 75.35 20.58 o -6 -12 1 180.67 171.96 30.70 o -5 -12 1 742.44 809.31 44.84 o -4 -12 1 250.53 266.40 31.59 o -3 -12 1 496.81 530.36 38.58 o -2 -12 1 30.24 27.38 20.45 o -1 -12 1 0.18 -4.88 14.30 o 0 -12 1 24.06 42.31 17.09 o 1 -12 1 63.12 56.74 18.97 o 2 -12 1 8.11 2.16 18.05 o -7 -11 1 1.81 -6.82 16.75 o -6 -11 1 499.44 511.19 48.03 o -5 -11 1 2.75 -0.75 15.48 o -4 -11 1 709.13 713.93 39.56 o -3 -11 1 1014.55 1077.31 67.19 o -2 -11 1 253.21 238.06 27.98 o -1 -11 1 19.55 20.64 13.88 o 0 -11 1 165.72 219.61 23.29 o 1 -11 1 65.69 51.33 16.45 o 2 -11 1 29.51 31.24 19.25 o 3 -11 1 182.68 185.31 27.61 o -8 -10 1 235.51 308.52 38.06 o -7 -10 1 27.42 40.58 19.90 o -6 -10 1 831.36 878.38 43.30 o -5 -10 1 5.83 -0.10 13.92 o -4 -10 1 337.18 376.19 29.94 o -3 -10 1 298.92 309.74 28.76 o -2 -10 1 16.38 3.81 11.72 o -1 -10 1 506.02 509.87 36.18 o 0 -10 1 907.70 910.67 36.48 o 1 -10 1 590.90 660.62 32.34 o 2 -10 1 616.50 609.24 40.77 o 3 -10 1 350.31 356.19 32.93 o 4 -10 1 58.11 54.59 20.35 o -9 -9 1 171.74 188.71 42.18 o -8 -9 1 144.83 174.96 30.66 o -7 -9 1 41.35 31.15 22.78 o -6 -9 1 498.17 533.62 34.83 o -5 -9 1 207.08 187.34 23.02 o -4 -9 1 424.94 392.98 28.21 o -3 -9 1 1400.14 1421.31 40.67 o -2 -9 1 188.60 198.52 18.81 o -1 -9 1 43.12 46.46 12.90 o 0 -9 1 1988.59 2089.46 51.43 o 1 -9 1 529.39 549.01 41.75 o 2 -9 1 803.17 832.08 38.73 o 3 -9 1 200.49 201.03 25.26 o 4 -9 1 29.24 15.15 17.74 o 5 -9 1 346.61 384.78 60.10 o -9 -8 1 205.43 212.02 34.20 o -8 -8 1 52.58 55.69 22.79 o -7 -8 1 165.09 144.69 22.30 o -6 -8 1 601.16 678.81 34.66 o -5 -8 1 66.87 80.90 16.66 o -4 -8 1 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