#------------------------------------------------------------------------------ #$Date: 2009-11-11 20:41:08 +0200 (Wed, 11 Nov 2009) $ #$Revision: 840 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2223520.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_2223520_Fobs loop_ _publ_author_name 'Rotondo, Archimede' 'Bruno, Giuseppe' 'Messina, Fabio' 'Nicol\'o, Francesco' _publ_section_title ; catena-Poly[bis(4-aminopyridinium) [[tetraaquanickel(II)]-\m-benzene-1,2,4,5-tetracarboxylato] dihydrate] ; _journal_coeditor_code PV2183 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1203 _journal_page_last m1204 _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 112.720 _cell_angle_beta 108.830 _cell_angle_gamma 95.582 _cell_length_a 7.2115 _cell_length_b 9.3470 _cell_length_c 10.6322 _exptl_crystal_F_000 316.00 _reflns_d_resolution_high 0.8300 _[local]_cod_data_source_file pv2183Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' p-1psi in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 84.17 _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 0 600.07 497.34 8.95 o 2 0 0 147.13 167.61 2.36 o 3 0 0 127.63 116.70 1.44 o 4 0 0 606.59 589.68 9.00 o 5 0 0 728.37 756.03 15.06 o 6 0 0 27.96 26.94 0.60 o 7 0 0 126.38 119.39 2.45 o -8 1 0 147.17 142.90 2.23 o -7 1 0 117.48 112.57 1.14 o -6 1 0 89.25 90.47 1.43 o -5 1 0 332.31 315.01 4.34 o -4 1 0 29.94 36.28 0.37 o -3 1 0 2074.52 2200.98 22.96 o -2 1 0 1207.68 1245.60 8.31 o -1 1 0 2204.27 2257.82 7.70 o 1 1 0 126.90 113.05 0.86 o 2 1 0 160.58 151.16 1.62 o 3 1 0 404.81 477.86 6.43 o 4 1 0 303.19 309.05 4.19 o 5 1 0 399.14 417.30 7.11 o 6 1 0 203.58 199.90 3.35 o 7 1 0 31.39 35.21 0.92 o -8 2 0 77.57 77.81 1.45 o -7 2 0 23.91 26.38 0.59 o -6 2 0 222.34 219.73 3.23 o -5 2 0 363.83 357.48 5.25 o -4 2 0 2171.46 2186.76 18.71 o -3 2 0 98.43 84.55 0.66 o -2 2 0 2132.15 2239.91 12.18 o -1 2 0 2697.60 2710.15 12.82 o 0 2 0 332.64 323.43 1.54 o 1 2 0 75.55 61.83 0.93 o 2 2 0 11.35 7.16 0.38 o 3 2 0 35.76 34.63 0.50 o 4 2 0 650.91 654.88 8.26 o 5 2 0 626.81 619.17 8.38 o 6 2 0 75.56 77.98 1.71 o 7 2 0 1.62 2.59 0.40 o -8 3 0 5.69 5.71 0.42 o -7 3 0 181.17 180.30 2.01 o -6 3 0 7.12 8.45 0.31 o -5 3 0 434.61 433.66 4.77 o -4 3 0 8.11 8.70 0.53 o -3 3 0 493.35 500.25 3.50 o -2 3 0 869.26 850.13 6.00 o -1 3 0 21.61 33.00 0.28 o 0 3 0 162.23 160.23 0.88 o 1 3 0 171.25 218.55 2.24 o 2 3 0 1240.46 1272.87 11.71 o 3 3 0 83.83 86.87 0.98 o 4 3 0 5.13 5.48 0.24 o 5 3 0 115.68 115.71 1.32 o 6 3 0 94.18 93.45 1.00 o 7 3 0 254.30 242.27 2.62 o -8 4 0 38.42 36.46 1.08 o -7 4 0 127.76 137.06 1.10 o -6 4 0 162.32 165.33 2.26 o -5 4 0 75.70 73.48 0.62 o -4 4 0 128.63 133.93 0.95 o -3 4 0 163.19 167.78 1.46 o -2 4 0 1.06 1.93 0.13 o -1 4 0 1555.15 1657.86 6.27 o 0 4 0 353.68 374.64 1.33 o 1 4 0 142.44 146.15 1.18 o 2 4 0 1423.23 1390.95 11.87 o 3 4 0 562.46 570.07 6.86 o 4 4 0 625.69 621.13 6.11 o 5 4 0 29.28 24.53 0.51 o 6 4 0 139.42 147.39 2.37 o -7 5 0 155.83 161.90 1.84 o -6 5 0 266.66 265.94 2.94 o -5 5 0 124.02 131.14 1.20 o -4 5 0 3.15 2.83 0.20 o -3 5 0 88.12 84.92 0.73 o -2 5 0 793.22 791.74 6.41 o -1 5 0 364.81 345.08 2.05 o 0 5 0 0.99 1.61 0.19 o 1 5 0 766.72 791.83 3.81 o 2 5 0 374.98 364.10 3.06 o 3 5 0 47.29 44.03 0.57 o 4 5 0 205.90 196.87 1.57 o 5 5 0 175.35 168.09 2.19 o -7 6 0 44.09 41.30 0.89 o -6 6 0 14.54 14.67 0.43 o -5 6 0 24.46 23.17 0.73 o -4 6 0 11.33 14.18 0.44 o -3 6 0 738.87 747.94 12.20 o -2 6 0 1272.43 1274.26 9.96 o -1 6 0 1002.08 1011.54 6.52 o 0 6 0 54.67 52.96 0.57 o 1 6 0 200.12 203.12 1.65 o 2 6 0 34.24 34.26 0.52 o 3 6 0 176.28 180.27 1.21 o 4 6 0 247.40 244.29 1.97 o 5 6 0 62.07 60.83 1.18 o -7 7 0 26.40 28.74 0.77 o -6 7 0 344.76 341.71 3.77 o -5 7 0 3.42 3.47 0.34 o -4 7 0 95.71 95.62 2.29 o -3 7 0 655.69 646.17 10.32 o -2 7 0 393.46 399.19 2.91 o -1 7 0 248.88 253.74 1.37 o 0 7 0 231.37 232.77 1.37 o 1 7 0 2.97 3.86 0.27 o 2 7 0 33.96 31.43 0.65 o 3 7 0 144.05 147.02 1.58 o 4 7 0 114.35 116.46 1.65 o -6 8 0 53.53 54.19 0.94 o -5 8 0 21.07 23.17 0.66 o -4 8 0 115.03 110.89 1.15 o -3 8 0 225.74 220.97 3.61 o -2 8 0 28.31 26.98 0.54 o -1 8 0 230.13 220.51 1.25 o 0 8 0 12.73 14.42 0.41 o 1 8 0 30.35 28.51 0.76 o 2 8 0 83.14 83.80 1.15 o 3 8 0 188.80 199.69 1.75 o -5 9 0 88.54 86.99 1.24 o -4 9 0 289.95 287.45 2.89 o -3 9 0 3.27 2.50 0.35 o -2 9 0 37.03 34.95 0.64 o -1 9 0 85.74 86.83 0.83 o 0 9 0 2.32 3.33 0.28 o 1 9 0 121.09 120.56 1.38 o 2 9 0 33.35 37.10 0.88 o -4 10 0 83.58 89.74 1.54 o -3 10 0 2.54 2.33 0.42 o -2 10 0 9.15 8.32 0.44 o -1 10 0 75.74 83.54 1.00 o 0 10 0 94.73 82.92 0.96 o -1 -10 1 241.17 259.05 2.51 o 0 -10 1 12.53 13.35 0.46 o 1 -10 1 10.01 12.58 0.47 o 2 -10 1 209.07 213.40 1.56 o 3 -10 1 8.88 9.65 0.66 o 4 -10 1 7.11 6.61 0.58 o -2 -9 1 87.81 100.06 1.31 o -1 -9 1 141.86 137.75 1.52 o 0 -9 1 171.89 167.18 1.10 o 1 -9 1 392.98 395.20 2.96 o 2 -9 1 132.89 133.37 1.10 o 3 -9 1 18.61 19.84 0.61 o 4 -9 1 386.11 389.82 4.60 o 5 -9 1 120.15 118.92 1.42 o -4 -8 1 123.62 128.50 1.45 o -3 -8 1 298.55 296.05 2.84 o -2 -8 1 123.73 124.71 1.77 o -1 -8 1 0.75 1.45 0.35 o 0 -8 1 105.71 105.33 0.87 o 1 -8 1 328.79 321.38 2.72 o 2 -8 1 132.11 128.77 2.18 o 3 -8 1 9.68 11.29 0.47 o 4 -8 1 153.44 150.99 2.94 o 5 -8 1 116.20 114.35 1.99 o 6 -8 1 56.50 58.07 1.02 o -4 -7 1 277.76 278.21 2.86 o -3 -7 1 766.05 769.21 5.22 o -2 -7 1 17.71 18.62 0.49 o -1 -7 1 112.84 102.05 0.97 o 0 -7 1 76.62 73.58 0.69 o 1 -7 1 695.90 695.70 4.27 o 2 -7 1 244.07 245.87 2.89 o 3 -7 1 2.89 3.70 0.26 o 4 -7 1 157.04 163.03 1.40 o 5 -7 1 0.75 1.16 0.26 o 6 -7 1 227.11 226.28 2.47 o 7 -7 1 0.48 0.52 0.30 o -5 -6 1 85.99 90.75 0.91 o -4 -6 1 538.63 546.53 2.87 o -3 -6 1 29.34 31.00 1.00 o -2 -6 1 24.49 25.93 0.45 o -1 -6 1 60.19 61.71 0.64 o 0 -6 1 149.42 155.98 0.90 o 1 -6 1 1356.21 1396.32 5.35 o 2 -6 1 140.29 136.58 1.13 o 3 -6 1 103.11 102.27 1.95 o 4 -6 1 67.61 73.67 0.89 o 5 -6 1 2.60 2.83 0.25 o 6 -6 1 231.13 237.55 2.29 o 7 -6 1 16.83 17.88 0.58 o -6 -5 1 40.49 38.00 0.75 o -5 -5 1 159.75 158.92 1.70 o -4 -5 1 21.39 25.22 0.48 o -3 -5 1 44.76 45.72 1.27 o -2 -5 1 7.86 5.23 0.24 o -1 -5 1 8.39 4.09 0.17 o 0 -5 1 267.11 253.09 1.64 o 1 -5 1 677.94 692.12 2.23 o 2 -5 1 38.61 43.24 0.49 o 3 -5 1 478.17 499.15 5.94 o 4 -5 1 177.85 186.00 2.83 o 5 -5 1 43.77 43.19 0.53 o 6 -5 1 132.64 133.29 1.92 o 7 -5 1 299.17 294.45 3.51 o -6 -4 1 596.84 614.88 10.83 o -5 -4 1 97.56 99.80 1.19 o -4 -4 1 65.36 66.14 0.60 o -3 -4 1 7.83 8.34 0.28 o -2 -4 1 602.36 623.59 6.51 o -1 -4 1 3490.96 3612.34 31.47 o 0 -4 1 688.97 658.77 2.64 o 1 -4 1 26.98 35.14 0.52 o 2 -4 1 29.71 18.44 0.23 o 3 -4 1 521.60 551.20 4.63 o 4 -4 1 464.11 475.15 3.37 o 5 -4 1 204.14 210.49 1.92 o 6 -4 1 523.82 515.23 5.04 o 7 -4 1 50.34 57.48 0.90 o -7 -3 1 70.16 71.48 1.20 o -6 -3 1 0.76 1.27 0.27 o -5 -3 1 0.99 0.97 0.21 o -4 -3 1 410.31 411.26 4.47 o -3 -3 1 34.98 36.12 0.37 o -2 -3 1 50.64 42.93 0.37 o -1 -3 1 5851.02 5656.14 48.75 o 0 -3 1 1390.27 1320.28 6.48 o 1 -3 1 185.75 162.79 1.07 o 2 -3 1 65.87 62.51 0.47 o 3 -3 1 1511.01 1570.13 11.75 o 4 -3 1 179.71 160.29 1.46 o 5 -3 1 688.95 707.16 8.93 o 6 -3 1 5.13 5.63 0.31 o 7 -3 1 38.95 34.81 0.72 o -7 -2 1 96.40 98.79 1.73 o -6 -2 1 744.92 744.24 12.88 o -5 -2 1 376.64 368.57 5.06 o -4 -2 1 584.56 594.67 7.04 o -3 -2 1 9.29 6.61 0.18 o -2 -2 1 3006.97 3067.23 25.30 o -1 -2 1 3768.85 3691.69 30.18 o 0 -2 1 526.39 499.89 4.08 o 1 -2 1 1285.95 1230.00 9.50 o 2 -2 1 1449.03 1420.87 10.06 o 3 -2 1 575.72 568.69 4.77 o 4 -2 1 1131.95 1187.76 12.88 o 5 -2 1 44.99 38.12 0.52 o 6 -2 1 33.77 32.04 0.62 o 7 -2 1 3.31 1.81 0.33 o -7 -1 1 62.10 67.81 1.64 o -6 -1 1 397.18 380.73 6.92 o -5 -1 1 641.28 625.90 9.61 o -4 -1 1 477.37 458.72 7.35 o -3 -1 1 132.18 164.92 1.72 o -2 -1 1 951.01 1025.58 10.20 o -1 -1 1 213.14 226.21 2.65 o 2 -1 1 1915.61 1904.07 15.66 o 3 -1 1 590.43 612.77 6.99 o 4 -1 1 61.50 56.25 0.84 o 5 -1 1 685.17 667.78 10.28 o 6 -1 1 27.77 32.79 0.64 o 7 -1 1 36.99 40.30 0.85 o -8 0 1 34.95 37.78 1.03 o -7 0 1 445.90 440.65 4.40 o -6 0 1 312.94 308.09 5.00 o -5 0 1 645.27 651.32 7.15 o -4 0 1 15.38 8.41 0.16 o -3 0 1 85.04 70.33 0.77 o -2 0 1 7084.02 6605.61 377.40 o -1 0 1 188.19 151.06 6.33 o 1 0 1 627.93 629.60 6.22 o 2 0 1 383.08 416.77 3.38 o 3 0 1 105.09 126.78 1.35 o 4 0 1 15.62 25.34 0.36 o 5 0 1 341.01 341.40 7.64 o 6 0 1 157.66 154.12 1.32 o 7 0 1 78.62 78.28 1.69 o -8 1 1 245.12 243.47 3.85 o -7 1 1 51.25 53.64 0.85 o -6 1 1 6.30 6.49 0.26 o -5 1 1 0.80 2.88 0.92 o -4 1 1 86.96 80.55 0.89 o -3 1 1 48.43 41.08 0.35 o -2 1 1 832.28 800.57 5.31 o -1 1 1 2758.79 2679.77 16.63 o 0 1 1 3124.83 2941.37 36.70 o 1 1 1 340.47 353.29 3.55 o 2 1 1 21.80 29.71 0.29 o 3 1 1 148.67 136.01 1.70 o 4 1 1 740.58 763.42 13.21 o 5 1 1 665.27 674.09 12.36 o 6 1 1 301.50 295.02 4.71 o 7 1 1 1.24 1.54 0.36 o -8 2 1 103.26 106.12 1.97 o -7 2 1 189.51 182.66 2.91 o -6 2 1 26.46 26.85 0.38 o -5 2 1 21.84 24.54 0.39 o -4 2 1 342.14 356.79 2.78 o -3 2 1 1422.16 1403.84 8.86 o -2 2 1 2184.80 2214.78 12.47 o -1 2 1 1881.21 1940.52 8.48 o 0 2 1 281.37 297.70 1.56 o 1 2 1 670.72 650.94 8.44 o 2 2 1 103.83 79.94 0.79 o 3 2 1 1245.82 1273.47 12.40 o 4 2 1 172.38 172.00 2.34 o 5 2 1 521.07 516.09 7.36 o 6 2 1 12.23 15.72 0.53 o 7 2 1 28.70 31.47 0.89 o -8 3 1 8.51 10.34 0.43 o -7 3 1 94.72 94.71 1.08 o -6 3 1 12.85 13.67 0.29 o -5 3 1 212.46 211.74 1.26 o -4 3 1 313.74 292.26 1.05 o -3 3 1 2430.56 2424.72 23.15 o -2 3 1 1036.12 1036.21 6.92 o -1 3 1 141.03 158.27 0.66 o 0 3 1 2973.98 3114.03 14.66 o 1 3 1 36.29 52.65 0.62 o 2 3 1 1515.59 1556.97 22.21 o 3 3 1 507.93 515.81 6.02 o 4 3 1 936.30 903.13 6.19 o 5 3 1 229.53 227.74 2.31 o 6 3 1 18.45 17.27 0.55 o 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2.56 2.72 0.24 o 2 6 1 0.84 1.57 0.49 o 3 6 1 109.59 104.72 1.08 o 4 6 1 56.67 57.98 0.82 o -7 7 1 0.45 0.45 0.23 o -6 7 1 10.75 9.94 0.53 o -5 7 1 80.10 79.53 1.39 o -4 7 1 13.55 15.65 0.50 o -3 7 1 316.01 315.32 3.50 o -2 7 1 177.91 176.54 1.59 o -1 7 1 79.16 84.30 0.67 o 0 7 1 109.60 103.08 0.80 o 1 7 1 9.37 6.41 0.32 o 2 7 1 253.78 251.98 1.80 o 3 7 1 150.23 155.66 2.39 o -6 8 1 19.09 18.53 0.63 o -5 8 1 77.53 80.57 1.47 o -4 8 1 56.44 52.14 0.95 o -3 8 1 242.63 240.06 2.78 o -2 8 1 7.15 6.34 0.34 o -1 8 1 221.67 208.74 1.18 o 0 8 1 2.15 3.42 0.26 o 1 8 1 281.31 284.32 1.76 o 2 8 1 225.16 220.46 1.82 o -5 9 1 8.65 7.97 0.59 o -4 9 1 153.69 151.62 1.47 o -3 9 1 34.05 39.02 0.75 o -2 9 1 9.67 8.70 0.65 o -1 9 1 2.36 3.43 0.31 o 0 9 1 62.21 69.71 0.86 o 1 9 1 274.38 274.45 2.48 o -2 10 1 28.14 27.04 0.78 o -1 -10 2 145.27 162.49 1.97 o 0 -10 2 288.62 297.08 2.48 o 1 -10 2 98.65 102.17 0.98 o 2 -10 2 27.53 27.49 0.71 o 3 -10 2 12.57 11.20 0.60 o 4 -10 2 32.90 31.65 0.99 o -3 -9 2 20.82 20.25 0.64 o -2 -9 2 215.98 199.15 1.92 o -1 -9 2 197.16 187.88 1.41 o 0 -9 2 160.08 162.88 1.13 o 1 -9 2 55.60 57.94 0.71 o 2 -9 2 106.22 109.77 1.05 o 3 -9 2 3.82 3.94 0.40 o 4 -9 2 44.21 46.42 0.94 o 5 -9 2 83.85 83.80 1.21 o -4 -8 2 16.89 14.20 0.57 o -3 -8 2 157.33 164.11 1.77 o -2 -8 2 11.38 13.69 0.46 o -1 -8 2 13.44 11.06 0.39 o 0 -8 2 429.44 418.26 2.19 o 1 -8 2 49.44 50.31 0.58 o 2 -8 2 405.18 408.16 3.54 o 3 -8 2 30.20 31.36 0.90 o 4 -8 2 337.35 339.46 3.78 o 5 -8 2 125.66 123.26 2.25 o 6 -8 2 72.92 75.45 1.12 o -5 -7 2 113.24 113.42 1.11 o -4 -7 2 58.13 56.42 0.73 o -3 -7 2 407.16 394.14 3.74 o -2 -7 2 31.94 34.01 0.58 o -1 -7 2 491.97 502.62 2.79 o 0 -7 2 145.63 145.49 1.30 o 1 -7 2 420.14 410.59 2.57 o 2 -7 2 448.50 452.86 5.36 o 3 -7 2 8.08 8.11 0.38 o 4 -7 2 184.00 181.88 3.24 o 5 -7 2 12.13 12.14 0.43 o 6 -7 2 229.83 228.13 3.36 o 7 -7 2 20.12 21.33 0.68 o -6 -6 2 103.21 106.49 1.48 o -5 -6 2 9.90 10.03 0.38 o -4 -6 2 285.10 293.27 2.78 o -3 -6 2 27.75 26.98 0.81 o -2 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37.63 1.02 o -6 -4 9 37.47 41.55 0.81 o -5 -4 9 4.32 3.47 0.36 o -4 -4 9 642.40 633.33 6.26 o -3 -4 9 29.22 25.85 0.52 o -2 -4 9 768.38 765.36 7.54 o -1 -4 9 31.51 29.93 0.80 o 0 -4 9 16.27 13.09 0.65 o 1 -4 9 167.99 160.88 1.94 o 2 -4 9 17.21 18.04 0.60 o 3 -4 9 1.55 1.48 0.33 o -7 -3 9 69.79 70.96 1.45 o -6 -3 9 1.60 1.23 0.44 o -5 -3 9 361.71 367.37 8.41 o -4 -3 9 131.63 136.17 1.54 o -3 -3 9 978.21 1003.09 8.57 o -2 -3 9 27.13 27.23 0.73 o -1 -3 9 19.76 18.52 0.67 o 0 -3 9 436.15 433.14 6.80 o 1 -3 9 339.04 340.28 6.75 o 2 -3 9 92.38 92.28 1.12 o 3 -3 9 30.86 33.22 0.79 o -7 -2 9 3.35 4.17 0.56 o -6 -2 9 189.19 187.95 5.80 o -5 -2 9 2.15 2.37 0.38 o -4 -2 9 166.88 170.31 1.46 o -3 -2 9 377.30 387.09 3.48 o -2 -2 9 13.57 12.60 0.45 o -1 -2 9 119.16 127.71 1.47 o 0 -2 9 187.89 177.03 1.79 o 1 -2 9 371.32 363.46 5.19 o 2 -2 9 171.67 166.64 2.10 o 3 -2 9 1.47 1.09 0.35 o -7 -1 9 19.02 18.34 0.94 o -6 -1 9 130.00 126.51 3.38 o -5 -1 9 177.87 183.61 5.51 o -4 -1 9 300.52 311.30 4.57 o -3 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