#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:52:13 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180807 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/38/2013898.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_2013898_Fobs loop_ _publ_author_name 'Chaigneau, Julienne' 'Marrot, Jerome' 'Riou, Didier' _publ_section_title ; Diaquatetrakis(pyridine-2,6-dicarboxylato-\k^2^O^2^,O^6^)tetrakis(\m-pyridine-3,5-dicarboxylic acid-\k^2^N:O)tetracopper(II): a copper complex with tetrameric molecular units ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m101 _journal_page_last m103 _journal_volume 60 _journal_year 2004 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 96.480 _cell_angle_beta 94.971 _cell_angle_gamma 95.229 _cell_length_a 7.1350 _cell_length_b 11.8614 _cell_length_c 17.0675 _exptl_crystal_F_000 816.00 _reflns_d_resolution_high 0.7828 _cod_data_source_file tr1072Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' jc39sa in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 471.40 _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 2569.44 2510.32 74.10 o 2 0 0 1780.85 1703.61 44.72 o 3 0 0 10438.60 9582.42 220.27 o 4 0 0 278.42 282.45 19.25 o 5 0 0 158.53 176.14 27.72 o 6 0 0 2381.02 2689.70 129.59 o 7 0 0 544.41 670.11 72.10 o 9 0 0 8.25 18.76 68.20 o -9 1 0 51.12 113.02 85.99 o -8 1 0 136.27 217.52 66.26 o -7 1 0 13.87 8.28 42.87 o -6 1 0 375.09 379.73 29.50 o -5 1 0 646.16 669.51 31.48 o -4 1 0 104.58 115.21 16.06 o -3 1 0 4425.51 4465.99 107.58 o -2 1 0 10911.10 10841.91 245.21 o -1 1 0 74.24 282.66 11.62 o 0 1 0 1180.82 1240.52 36.05 o 1 1 0 22447.57 20853.84 728.33 o 2 1 0 998.06 1055.14 52.25 o 3 1 0 828.73 873.17 81.85 o 4 1 0 47.61 74.54 28.99 o 5 1 0 963.36 1179.45 70.15 o 6 1 0 347.80 259.91 47.74 o 7 1 0 84.04 37.03 52.86 o 8 1 0 0.70 0.00 47.26 o -9 2 0 14.80 95.49 72.83 o -8 2 0 43.05 0.00 46.77 o -7 2 0 1.06 83.36 54.69 o -6 2 0 84.05 120.80 34.67 o -5 2 0 356.98 370.83 25.43 o -4 2 0 183.86 159.45 45.33 o -3 2 0 3593.64 3565.31 88.29 o -2 2 0 222217.50 201906.59 4441.51 o -1 2 0 11.56 12.48 7.65 o 0 2 0 2272.79 3560.72 192.68 o 1 2 0 15863.63 15103.88 390.15 o 2 2 0 5.31 26.31 18.03 o 3 2 0 213.90 207.78 32.15 o 4 2 0 16415.54 15739.70 567.56 o 5 2 0 3233.15 3498.17 155.41 o 6 2 0 4.49 20.46 50.42 o 7 2 0 196.63 157.85 56.03 o 8 2 0 270.58 270.63 71.61 o -9 3 0 5.54 0.00 64.79 o -8 3 0 143.31 102.97 39.95 o -7 3 0 107.50 109.18 31.98 o -6 3 0 47.55 55.97 21.15 o -5 3 0 3.15 7.08 15.84 o -4 3 0 4902.89 4944.12 121.32 o -3 3 0 5.38 0.00 8.83 o -2 3 0 4280.55 4295.96 107.89 o -1 3 0 11765.04 11703.83 485.47 o 0 3 0 1027.10 995.57 33.91 o 1 3 0 40.72 28.07 11.33 o 2 3 0 361.07 258.93 28.26 o 3 3 0 9977.44 10977.31 400.46 o 4 3 0 240.53 201.20 38.73 o 5 3 0 1.14 88.91 38.73 o 6 3 0 579.45 508.86 61.38 o 7 3 0 13.36 0.24 43.36 o 8 3 0 111.29 101.58 67.47 o -8 4 0 0.01 0.00 32.07 o -7 4 0 62.09 30.73 35.13 o -6 4 0 3.95 0.00 19.45 o -5 4 0 616.92 610.33 35.46 o -4 4 0 15626.79 16573.49 410.06 o -3 4 0 942.90 964.93 32.39 o -2 4 0 727.08 831.17 79.65 o -1 4 0 685.12 610.11 25.75 o 0 4 0 1448.10 1335.29 43.97 o 1 4 0 0.60 5.46 12.66 o 2 4 0 26660.25 27137.75 699.72 o 3 4 0 2991.83 2839.02 122.04 o 4 4 0 244.99 274.04 45.31 o 5 4 0 798.91 819.19 70.88 o 6 4 0 915.87 983.12 83.79 o 7 4 0 15.59 53.10 52.37 o 8 4 0 47.28 84.04 68.69 o -8 5 0 25.16 38.49 50.42 o -7 5 0 5.73 1.85 29.75 o -6 5 0 705.70 666.38 43.87 o -5 5 0 77.48 102.50 20.48 o -4 5 0 2618.91 2810.76 79.00 o -3 5 0 2537.08 2664.37 75.79 o -2 5 0 18.03 164.41 85.50 o -1 5 0 690.28 671.16 28.81 o 0 5 0 3219.40 2844.33 116.07 o 1 5 0 11661.29 11542.93 304.94 o 2 5 0 1.61 9.80 14.96 o 3 5 0 1071.56 965.07 41.34 o 4 5 0 3258.56 3079.08 116.80 o 5 5 0 26.01 49.94 43.12 o 6 5 0 2.93 0.00 41.41 o 7 5 0 9.20 60.41 55.54 o 8 5 0 25.91 104.99 71.37 o -8 6 0 1.05 0.00 44.58 o -7 6 0 7.85 1.22 40.68 o -6 6 0 439.49 334.90 54.93 o -5 6 0 494.34 545.32 39.95 o -4 6 0 10.33 26.39 15.24 o -3 6 0 246.77 246.36 19.35 o -2 6 0 3130.53 2793.63 83.95 o -1 6 0 170.73 161.63 18.10 o 0 6 0 11230.68 13357.89 352.10 o 1 6 0 537.97 568.35 31.15 o 2 6 0 557.73 555.10 44.33 o 3 6 0 928.54 923.55 41.49 o 4 6 0 99.21 138.32 26.36 o 5 6 0 280.33 279.40 55.05 o 6 6 0 206.51 243.83 59.44 o 7 6 0 312.85 331.77 75.76 o -8 7 0 11.47 0.00 56.27 o -7 7 0 100.94 85.99 51.88 o -6 7 0 299.58 352.23 59.44 o -5 7 0 78.04 91.32 27.47 o -4 7 0 282.45 318.34 32.28 o -3 7 0 104.19 96.08 16.68 o -2 7 0 3390.79 3231.62 97.14 o -1 7 0 1116.22 1603.62 135.07 o 0 7 0 0.27 0.00 21.80 o 1 7 0 4295.34 4147.73 121.49 o 2 7 0 2108.77 2147.35 73.14 o 3 7 0 15.32 18.92 20.65 o 4 7 0 740.99 795.38 44.36 o 5 7 0 282.84 301.32 60.65 o 6 7 0 98.44 13.64 49.20 o 7 7 0 77.02 142.99 70.88 o -8 8 0 5.59 0.00 56.03 o -7 8 0 28.68 0.00 45.55 o -6 8 0 61.29 41.41 42.63 o -5 8 0 159.10 153.22 48.72 o -4 8 0 830.50 877.06 49.69 o -3 8 0 201.84 190.37 24.76 o -2 8 0 1248.10 1357.69 52.26 o -1 8 0 3806.50 3712.70 261.74 o 0 8 0 185.88 171.51 25.14 o 1 8 0 336.06 360.48 31.14 o 2 8 0 1253.88 1307.90 75.51 o 3 8 0 822.63 843.48 46.93 o 4 8 0 109.12 193.17 48.47 o 5 8 0 37.65 36.05 45.31 o 6 8 0 251.35 297.66 71.86 o 7 8 0 61.81 0.00 54.08 o -7 9 0 36.93 16.56 48.72 o -6 9 0 188.26 250.90 59.19 o -5 9 0 3.85 0.00 39.70 o -4 9 0 421.83 429.69 56.03 o -3 9 0 121.49 168.09 27.03 o -2 9 0 0.00 1.51 18.20 o -1 9 0 1862.10 1853.58 66.54 o 0 9 0 75.38 68.50 22.55 o 1 9 0 13.18 0.00 20.76 o 2 9 0 1982.58 2159.45 78.01 o 3 9 0 274.63 340.96 37.15 o 4 9 0 8.23 0.00 38.73 o 5 9 0 670.12 568.29 77.22 o 6 9 0 1159.55 1069.35 98.41 o -7 10 0 8.78 166.86 72.35 o -6 10 0 32.51 41.90 56.51 o -5 10 0 4.40 0.00 43.12 o -3 10 0 1259.94 1306.12 93.78 o -2 10 0 1.76 0.00 21.80 o -1 10 0 0.37 0.00 22.41 o 0 10 0 1737.60 1825.65 69.15 o 1 10 0 864.10 930.02 48.52 o 2 10 0 18.06 0.00 28.13 o 3 10 0 113.05 105.23 48.96 o 4 10 0 1112.20 1090.79 85.74 o 5 10 0 9.69 35.81 51.64 o 6 10 0 1.71 0.00 61.63 o -6 11 0 2.40 4.38 52.62 o -5 11 0 302.81 365.87 76.49 o -4 11 0 4.64 0.00 40.68 o -3 11 0 31.48 58.46 49.94 o -2 11 0 193.47 213.38 46.77 o -1 11 0 0.86 21.39 25.55 o 0 11 0 579.67 676.00 45.01 o 1 11 0 1.04 19.00 37.51 o 2 11 0 148.84 129.79 32.88 o 3 11 0 934.73 879.84 74.54 o 4 11 0 1371.99 1238.40 101.33 o 5 11 0 0.28 0.00 54.08 o -6 12 0 0.15 0.00 53.35 o -5 12 0 135.14 117.17 66.99 o -4 12 0 46.90 74.05 57.49 o -3 12 0 15.26 82.09 52.37 o -2 12 0 522.50 548.56 67.23 o -1 12 0 156.86 160.52 49.20 o 0 12 0 191.26 674.74 69.18 o 1 12 0 207.83 237.92 40.05 o 2 12 0 1136.92 1221.84 90.61 o 3 12 0 1.98 0.00 47.01 o 4 12 0 52.34 107.91 61.14 o -5 13 0 27.05 33.86 66.50 o -4 13 0 212.98 261.13 76.73 o -3 13 0 5.53 0.00 47.99 o -2 13 0 8.02 0.00 46.04 o -1 13 0 327.00 413.61 69.67 o 0 13 0 250.29 291.33 67.96 o 1 13 0 360.22 419.22 67.47 o 2 13 0 215.68 94.76 49.20 o 3 13 0 142.16 166.37 66.26 o -4 14 0 66.91 131.05 67.72 o -3 14 0 1.20 0.00 57.73 o -2 14 0 81.73 159.06 66.74 o -1 14 0 115.32 140.06 66.26 o 0 14 0 246.63 377.32 76.73 o -1 15 0 47.63 40.68 55.05 o 1 -15 1 111.53 109.86 61.87 o 2 -15 1 65.01 147.61 77.22 o 0 -14 1 343.03 450.64 76.97 o 1 -14 1 0.92 0.00 37.51 o 2 -14 1 12.65 84.77 63.82 o 3 -14 1 270.91 205.10 74.29 o 4 -14 1 6.25 10.72 63.09 o -3 -13 1 207.95 215.58 61.14 o -2 -13 1 580.33 520.79 77.46 o -1 -13 1 38.47 113.02 51.88 o 0 -13 1 3.17 63.09 54.32 o 1 -13 1 15.58 2.92 39.70 o 2 -13 1 7.65 0.00 40.68 o 3 -13 1 113.46 74.78 53.10 o 5 -13 1 0.69 0.00 51.15 o -4 -12 1 16.65 0.00 43.36 o -3 -12 1 692.00 636.74 78.44 o -2 -12 1 13.71 48.47 50.91 o -1 -12 1 39.56 55.59 32.98 o 0 -12 1 100.80 113.91 41.29 o 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1 1000.11 1054.98 81.85 o -3 -9 1 292.08 303.02 54.56 o -2 -9 1 2.03 35.08 32.40 o -1 -9 1 363.54 454.94 52.01 o 0 -9 1 3623.76 3709.38 113.13 o 1 -9 1 1738.44 1896.14 68.25 o 2 -9 1 653.25 693.22 69.42 o 3 -9 1 3311.47 3550.08 111.26 o 4 -9 1 347.44 363.94 35.00 o 5 -9 1 22.35 0.00 30.94 o 6 -9 1 52.84 98.65 55.78 o 7 -9 1 224.02 103.28 57.24 o -7 -8 1 0.19 9.50 68.20 o -6 -8 1 1389.49 1249.61 104.50 o -5 -8 1 337.53 354.91 66.99 o -4 -8 1 67.16 25.33 35.81 o -3 -8 1 360.75 304.67 30.76 o -2 -8 1 1231.43 1243.64 52.36 o -1 -8 1 455.89 474.67 32.64 o 0 -8 1 3242.78 3667.77 135.19 o 1 -8 1 5012.53 5200.17 149.40 o 2 -8 1 0.55 31.97 36.66 o 3 -8 1 535.43 498.26 32.74 o 4 -8 1 7.70 17.62 18.64 o 5 -8 1 422.46 388.20 36.74 o 6 -8 1 189.40 153.22 52.86 o 7 -8 1 21.15 0.00 39.70 o 8 -8 1 43.95 37.27 57.73 o -7 -7 1 13.00 8.04 50.67 o -6 -7 1 384.03 381.46 66.99 o -5 -7 1 7.83 0.00 38.49 o -4 -7 1 115.36 119.11 46.77 o -3 -7 1 1114.99 1081.69 47.94 o -2 -7 1 7274.16 7327.69 203.49 o -1 -7 1 1344.32 1575.57 57.18 o 0 -7 1 3167.89 3104.82 94.14 o 1 -7 1 14304.17 14157.41 373.73 o 2 -7 1 398.65 379.83 27.16 o 3 -7 1 88.40 95.39 20.78 o 4 -7 1 1197.02 1398.51 57.07 o 5 -7 1 2137.30 2189.59 111.08 o 6 -7 1 298.68 287.93 37.01 o 7 -7 1 454.22 384.38 69.18 o 8 -7 1 224.96 259.67 73.32 o -7 -6 1 53.63 62.60 56.76 o -6 -6 1 4.25 0.00 36.78 o -5 -6 1 1050.38 1064.97 80.38 o -4 -6 1 1225.91 1206.73 50.91 o -3 -6 1 31.86 56.64 21.26 o -2 -6 1 937.70 1336.93 51.67 o -1 -6 1 18223.22 18914.23 493.22 o 0 -6 1 116.54 104.99 18.00 o 1 -6 1 2.25 20.87 14.87 o 2 -6 1 1424.22 1416.23 88.67 o 3 -6 1 557.11 568.27 40.47 o 4 -6 1 123.75 130.66 23.44 o 5 -6 1 884.76 940.79 48.33 o 6 -6 1 589.49 566.16 43.06 o 7 -6 1 33.13 70.04 34.96 o 8 -6 1 142.35 92.08 56.76 o -8 -5 1 39.91 0.00 59.44 o -7 -5 1 216.97 138.60 64.31 o -6 -5 1 177.85 235.55 59.19 o -5 -5 1 761.45 760.73 67.23 o -4 -5 1 1202.47 1222.06 50.20 o -3 -5 1 9.47 35.95 17.38 o -2 -5 1 3426.31 3331.22 106.94 o -1 -5 1 12893.46 14467.20 379.15 o 0 -5 1 183.87 159.68 17.39 o 1 -5 1 185.65 147.19 16.34 o 2 -5 1 6043.02 5818.27 160.12 o 3 -5 1 8907.10 9443.05 218.58 o 4 -5 1 500.58 532.91 27.69 o 5 -5 1 1901.03 1958.65 72.47 o 6 -5 1 1172.70 1183.86 57.34 o 7 -5 1 5.46 0.00 29.16 o 8 -5 1 23.60 16.60 52.13 o -8 -4 1 15.05 0.00 51.40 o -7 -4 1 572.87 572.68 78.19 o -6 -4 1 116.52 92.81 47.74 o -5 -4 1 3.85 10.23 37.27 o -4 -4 1 70.27 107.67 37.27 o -3 -4 1 8926.11 8612.13 232.14 o -2 -4 1 142.31 338.32 38.37 o -1 -4 1 2140.42 2075.95 63.30 o 0 -4 1 1791.58 1634.15 51.15 o 1 -4 1 23.73 28.58 10.94 o 2 -4 1 8.32 59.32 41.65 o 3 -4 1 6765.50 6705.86 157.69 o 4 -4 1 4888.00 5356.04 183.72 o 5 -4 1 0.10 7.79 15.56 o 6 -4 1 146.08 152.24 31.17 o 7 -4 1 6.46 4.10 25.67 o 8 -4 1 35.07 39.06 35.39 o -8 -3 1 56.79 93.54 63.82 o -7 -3 1 171.04 152.73 59.19 o -6 -3 1 327.35 388.04 56.51 o -5 -3 1 424.87 465.50 52.37 o -4 -3 1 1197.46 1344.61 77.22 o -3 -3 1 1.77 0.00 17.78 o -2 -3 1 4116.65 3902.73 109.54 o -1 -3 1 1.50 15.44 11.06 o 0 -3 1 4624.02 4742.92 128.06 o 1 -3 1 16730.47 17452.79 450.77 o 2 -3 1 129.74 124.63 11.90 o 3 -3 1 2652.81 2502.04 64.97 o 4 -3 1 2105.65 2054.19 58.06 o 5 -3 1 427.53 384.00 26.25 o 6 -3 1 339.42 368.31 29.16 o 7 -3 1 593.57 640.43 49.13 o 8 -3 1 0.97 36.78 49.69 o -8 -2 1 7.51 6.82 59.92 o -7 -2 1 3.04 0.00 37.27 o -6 -2 1 42.71 165.15 49.45 o -5 -2 1 423.68 380.48 45.31 o -4 -2 1 313.79 636.18 241.76 o -3 -2 1 3110.54 2817.34 91.80 o -2 -2 1 164.80 149.20 17.13 o -1 -2 1 313.41 352.25 14.82 o 0 -2 1 434.49 446.97 33.01 o 1 -2 1 11530.70 11520.50 258.53 o 2 -2 1 11310.44 11262.26 363.82 o 3 -2 1 153.72 154.59 14.69 o 4 -2 1 178.38 244.36 21.12 o 5 -2 1 419.82 421.31 26.13 o 6 -2 1 10.62 0.00 19.66 o 7 -2 1 323.93 287.92 55.29 o 8 -2 1 257.96 280.13 73.56 o 9 -2 1 0.24 0.00 57.73 o -8 -1 1 351.05 437.00 77.70 o -7 -1 1 214.17 230.19 56.76 o -6 -1 1 85.95 53.59 40.68 o -5 -1 1 2177.14 2320.45 85.19 o -4 -1 1 5787.01 5389.19 337.13 o -3 -1 1 8.77 28.28 15.13 o -2 -1 1 12.35 24.97 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