#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/52/2205293.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_2205293_Fobs loop_ _publ_author_name 'Ma, Ai-Qing' 'Zhu, Long-Guan' 'Ng, Seik Weng' _publ_section_title ; Poly[[[(2,2'-bipyridine)copper(II)]-hemi-\m~2~-2-nitroterephthalato-hemi-\m~4~-2-nitroterephthalato] monohydrate] ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m483 _journal_page_last m484 _journal_volume 61 _journal_year 2005 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 94.156 _cell_angle_beta 107.839 _cell_angle_gamma 113.535 _cell_length_a 9.5371 _cell_length_b 9.9500 _cell_length_c 11.3625 _exptl_crystal_F_000 454.00 _reflns_d_resolution_high 0.8108 _[local]_cod_data_source_file kp6038Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' cd23475 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 186.50 _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 8994.66 9462.85 231.54 o 2 0 0 951.06 1096.51 37.85 o 3 0 0 2556.84 2526.49 70.84 o 4 0 0 235.90 174.99 25.24 o 5 0 0 2053.33 2001.54 82.35 o 6 0 0 862.21 800.66 58.55 o 7 0 0 501.39 479.58 51.13 o 8 0 0 255.04 262.64 56.45 o 9 0 0 17.45 43.50 30.77 o 10 0 0 1.26 14.94 25.24 o -10 1 0 6.26 0.66 20.70 o -9 1 0 16.07 4.65 18.37 o -8 1 0 124.70 110.02 36.97 o -7 1 0 720.87 674.21 41.30 o -6 1 0 655.88 645.96 45.27 o -5 1 0 183.37 227.89 26.01 o -4 1 0 32.51 0.44 4.21 o -3 1 0 1030.02 1007.52 37.30 o -2 1 0 4316.18 4643.48 125.68 o -1 1 0 1111.60 1174.02 22.78 o 0 1 0 3549.39 3960.29 33.43 o 1 1 0 37.67 97.18 11.84 o 2 1 0 456.45 527.06 32.43 o 3 1 0 89.78 102.05 20.48 o 4 1 0 250.90 225.01 32.10 o 5 1 0 123.35 126.95 28.67 o 6 1 0 7.53 6.75 14.17 o 7 1 0 14.64 19.48 18.04 o 8 1 0 5.51 -2.32 17.27 o 9 1 0 12.89 28.44 27.23 o -10 2 0 0.38 -3.98 18.59 o -9 2 0 21.50 17.71 18.93 o -8 2 0 0.68 -6.31 12.17 o -7 2 0 1.21 6.79 10.03 o -6 2 0 28.29 23.17 9.73 o -5 2 0 1194.41 1288.45 77.03 o -4 2 0 473.74 503.33 48.20 o -3 2 0 21.37 38.14 6.77 o -2 2 0 4.58 13.56 3.37 o -1 2 0 173.31 169.02 7.89 o 0 2 0 494.81 585.47 16.34 o 1 2 0 2387.71 2468.28 71.94 o 2 2 0 230.01 195.02 23.80 o 3 2 0 220.78 201.88 31.99 o 4 2 0 526.30 576.75 49.81 o 5 2 0 15.76 8.41 15.16 o 6 2 0 31.79 63.75 25.79 o 7 2 0 137.80 146.76 40.18 o 8 2 0 97.08 122.30 39.51 o -10 3 0 154.79 185.28 51.69 o -9 3 0 79.54 131.05 40.07 o -8 3 0 2.04 -10.51 9.85 o -7 3 0 691.33 611.84 56.23 o -6 3 0 1195.10 1272.65 67.57 o -5 3 0 1614.42 1709.63 98.73 o -4 3 0 6044.84 6288.15 291.92 o -3 3 0 4246.65 4262.59 77.26 o -2 3 0 1715.33 866.74 509.64 o -1 3 0 954.32 974.47 25.74 o 0 3 0 721.78 608.82 20.45 o 1 3 0 1109.23 1137.57 56.56 o 2 3 0 2116.01 2163.02 86.99 o 3 3 0 1070.53 981.40 64.64 o 4 3 0 848.05 807.85 64.42 o 5 3 0 11.79 35.97 18.93 o 6 3 0 31.45 43.50 23.57 o 7 3 0 59.06 74.60 32.43 o 8 3 0 64.79 50.58 32.76 o -10 4 0 157.85 182.40 48.92 o -9 4 0 288.20 284.23 53.57 o -8 4 0 10.35 16.71 16.93 o -7 4 0 722.11 666.07 56.56 o -6 4 0 280.66 276.98 21.04 o -5 4 0 620.99 568.67 30.39 o -4 4 0 4175.46 4526.67 93.80 o -3 4 0 2111.45 2125.55 38.76 o -2 4 0 2057.50 2111.77 48.65 o -1 4 0 7.51 2.03 3.37 o 0 4 0 255.24 212.58 14.42 o 1 4 0 850.38 918.98 57.89 o 2 4 0 778.69 780.41 58.88 o 3 4 0 110.73 88.43 26.67 o 4 4 0 2.85 8.85 10.85 o 5 4 0 3.04 14.83 16.93 o 6 4 0 44.86 66.30 29.77 o 7 4 0 0.85 -8.19 18.70 o -9 5 0 104.44 90.76 32.87 o -8 5 0 530.04 507.99 39.25 o -7 5 0 6.72 6.15 8.63 o -6 5 0 230.92 209.56 40.12 o -5 5 0 242.16 222.48 16.67 o -4 5 0 347.30 343.65 17.98 o -3 5 0 2308.98 2401.03 57.17 o -2 5 0 108.32 103.93 12.47 o -1 5 0 426.66 404.94 20.84 o 0 5 0 121.00 152.96 29.55 o 1 5 0 56.61 56.45 20.37 o 2 5 0 1.02 3.98 10.74 o 3 5 0 50.32 48.81 22.58 o 4 5 0 372.94 338.24 56.78 o 5 5 0 54.16 39.40 26.12 o 6 5 0 8.28 14.28 21.25 o 7 5 0 6.13 17.38 24.68 o -11 6 0 90.99 73.71 35.53 o -10 6 0 370.96 369.45 69.73 o -9 6 0 379.29 326.84 62.64 o -8 6 0 527.11 544.99 62.76 o -7 6 0 224.52 286.40 32.98 o -6 6 0 594.20 497.17 33.87 o -5 6 0 371.57 329.06 20.53 o -4 6 0 493.73 348.20 76.39 o -3 6 0 1517.61 1535.76 41.10 o -2 6 0 883.36 793.66 32.47 o -1 6 0 40.22 34.74 9.60 o 0 6 0 98.42 81.79 25.57 o 1 6 0 481.41 420.58 48.81 o 2 6 0 273.03 267.18 48.15 o 3 6 0 716.08 744.54 73.05 o 4 6 0 120.28 157.05 44.38 o 5 6 0 16.90 21.69 23.46 o 6 6 0 74.25 72.94 36.86 o -11 7 0 39.77 38.96 27.56 o -10 7 0 173.88 237.85 57.89 o -9 7 0 146.09 91.86 35.97 o -8 7 0 260.73 308.69 58.66 o -7 7 0 25.95 40.29 24.24 o -6 7 0 96.47 78.58 28.33 o -5 7 0 312.75 305.19 21.98 o -4 7 0 254.41 251.78 21.09 o -3 7 0 471.24 498.32 33.43 o -2 7 0 33.44 50.06 11.76 o -1 7 0 99.57 97.35 16.28 o 0 7 0 221.19 179.41 39.51 o 1 7 0 6.98 15.05 16.93 o 2 7 0 9.24 0.77 14.50 o 3 7 0 37.82 8.97 19.59 o 4 7 0 1.36 12.06 18.04 o 5 7 0 1.33 7.97 18.15 o -10 8 0 20.50 7.19 19.15 o -9 8 0 42.60 56.23 29.44 o -8 8 0 0.65 6.31 15.27 o -7 8 0 5.26 7.19 15.38 o -6 8 0 30.55 29.11 21.03 o -5 8 0 28.15 39.18 21.91 o -4 8 0 0.62 6.39 8.85 o -3 8 0 7.15 12.56 8.69 o -2 8 0 141.91 123.21 18.84 o -1 8 0 24.27 34.09 20.14 o 0 8 0 74.32 112.45 34.64 o 1 8 0 38.77 64.08 27.89 o 2 8 0 114.29 107.14 37.52 o 3 8 0 75.64 53.79 28.89 o 4 8 0 34.77 18.15 25.57 o -10 9 0 141.70 99.50 39.73 o -9 9 0 112.75 151.96 44.60 o -8 9 0 392.27 419.37 72.38 o -7 9 0 111.31 164.03 46.37 o -6 9 0 186.93 185.61 46.82 o -5 9 0 178.79 173.66 43.50 o -4 9 0 61.99 77.19 20.56 o -3 9 0 396.81 420.30 39.12 o -2 9 0 352.97 362.50 40.69 o -1 9 0 219.91 203.65 46.60 o 0 9 0 304.09 289.43 57.89 o 1 9 0 46.98 66.41 30.99 o 2 9 0 31.50 32.10 22.47 o 3 9 0 12.40 44.60 30.33 o -9 10 0 66.03 87.99 39.84 o -8 10 0 117.85 142.11 44.27 o -7 10 0 205.39 260.65 58.77 o -6 10 0 261.27 375.54 66.74 o -5 10 0 30.05 26.67 21.91 o -4 10 0 138.74 144.71 29.40 o -3 10 0 46.51 45.81 18.39 o -2 10 0 26.54 7.42 16.93 o -1 10 0 284.99 259.66 57.00 o 0 10 0 51.36 49.70 26.12 o 1 10 0 1.04 -5.20 18.15 o -8 11 0 1.13 4.87 18.93 o -7 11 0 7.85 36.30 25.90 o -6 11 0 16.49 11.07 20.70 o -5 11 0 61.46 78.36 35.53 o -4 11 0 2.13 6.31 19.48 o -3 11 0 0.31 4.49 11.93 o -2 11 0 49.55 49.47 28.33 o -1 11 0 71.51 81.90 32.98 o -6 12 0 152.82 182.51 51.80 o -5 12 0 69.61 120.09 43.50 o -4 12 0 51.90 71.17 33.76 o -3 12 0 31.14 54.57 30.66 o 4 -12 1 68.82 103.82 39.18 o 5 -12 1 142.87 161.59 49.81 o 6 -12 1 195.83 287.21 65.52 o 0 -11 1 54.36 41.62 29.77 o 1 -11 1 46.52 65.85 31.43 o 2 -11 1 53.20 64.97 30.55 o 3 -11 1 12.38 9.52 19.92 o 4 -11 1 4.26 5.53 23.24 o 5 -11 1 43.01 39.07 27.45 o 6 -11 1 5.78 20.59 22.58 o 7 -11 1 19.34 15.05 20.81 o 8 -11 1 5.31 16.05 25.24 o -2 -10 1 6.95 5.31 22.91 o -1 -10 1 0.12 7.64 16.38 o 0 -10 1 21.85 32.76 25.24 o 1 -10 1 55.32 71.72 30.88 o 2 -10 1 1.51 -1.69 11.91 o 3 -10 1 72.52 77.88 22.22 o 4 -10 1 39.08 52.79 27.01 o 5 -10 1 2.52 21.03 21.25 o 6 -10 1 196.52 308.69 60.98 o 7 -10 1 111.38 124.52 40.73 o 8 -10 1 42.04 42.61 26.78 o 9 -10 1 25.85 61.21 31.54 o -3 -9 1 6.19 29.22 23.46 o -2 -9 1 12.16 29.22 21.03 o -1 -9 1 17.49 25.35 22.36 o 0 -9 1 227.00 212.84 49.14 o 1 -9 1 130.58 155.06 40.40 o 2 -9 1 270.91 292.18 28.70 o 3 -9 1 235.39 226.18 25.08 o 4 -9 1 84.93 84.45 31.43 o 5 -9 1 143.31 190.15 45.49 o 6 -9 1 110.58 162.92 43.72 o 7 -9 1 361.55 368.34 65.74 o 8 -9 1 356.17 318.76 63.75 o 9 -9 1 128.68 136.47 43.05 o 10 -9 1 111.18 71.28 36.97 o -4 -8 1 61.05 72.05 34.31 o -3 -8 1 39.37 25.68 23.69 o -2 -8 1 18.85 18.26 22.58 o -1 -8 1 68.86 84.56 31.54 o 0 -8 1 107.59 107.25 33.31 o 1 -8 1 29.37 34.13 11.32 o 2 -8 1 174.78 208.68 23.01 o 3 -8 1 6.43 12.56 8.83 o 4 -8 1 76.91 38.25 29.41 o 5 -8 1 138.88 153.77 25.81 o 6 -8 1 10.88 10.96 14.94 o 7 -8 1 127.66 108.91 35.20 o 8 -8 1 38.97 41.62 25.01 o 9 -8 1 125.59 108.80 36.41 o 10 -8 1 10.81 2.77 14.72 o -5 -7 1 0.07 -0.55 16.27 o -4 -7 1 12.58 21.58 21.25 o -3 -7 1 116.06 121.31 38.63 o -2 -7 1 2.27 -9.41 11.51 o -1 -7 1 28.65 60.43 25.57 o 0 -7 1 165.96 165.33 26.30 o 1 -7 1 62.43 68.74 13.70 o 2 -7 1 3.30 4.38 6.25 o 3 -7 1 263.37 278.78 21.54 o 4 -7 1 297.48 299.02 21.32 o 5 -7 1 300.45 295.82 29.28 o 6 -7 1 177.12 169.34 26.50 o 7 -7 1 1.07 2.62 12.08 o 8 -7 1 118.78 126.51 38.74 o 9 -7 1 47.68 65.30 31.21 o 10 -7 1 61.73 105.48 38.96 o -6 -6 1 76.58 68.95 33.76 o -5 -6 1 34.08 44.05 25.90 o -4 -6 1 97.13 136.80 40.84 o -3 -6 1 386.17 407.19 60.32 o -2 -6 1 211.05 235.75 45.38 o -1 -6 1 542.20 526.28 52.57 o 0 -6 1 171.10 184.14 24.49 o 1 -6 1 1178.20 1186.22 38.54 o 2 -6 1 1577.21 1615.70 43.31 o 3 -6 1 2998.64 3089.75 172.38 o 4 -6 1 1660.14 1604.38 41.31 o 5 -6 1 835.00 776.43 41.00 o 6 -6 1 1248.63 1177.10 53.48 o 7 -6 1 238.86 259.86 32.34 o 8 -6 1 612.04 569.10 43.43 o 9 -6 1 348.59 382.29 67.85 o 10 -6 1 105.76 151.08 45.38 o -7 -5 1 13.14 22.58 22.36 o -6 -5 1 9.52 11.95 21.36 o -5 -5 1 40.31 54.01 26.90 o -4 -5 1 235.89 212.17 46.37 o -3 -5 1 244.64 243.83 44.83 o -2 -5 1 263.93 248.37 41.62 o -1 -5 1 368.28 395.24 41.28 o 0 -5 1 27.46 28.49 8.09 o 1 -5 1 482.52 496.15 29.58 o 2 -5 1 725.10 721.39 25.93 o 3 -5 1 3699.77 3681.03 60.69 o 4 -5 1 570.40 553.37 21.98 o 5 -5 1 217.21 202.15 24.44 o 6 -5 1 758.45 721.34 41.58 o 7 -5 1 41.43 41.51 22.58 o 8 -5 1 113.87 114.22 33.20 o 9 -5 1 62.91 70.95 29.66 o 10 -5 1 4.17 7.53 22.69 o -8 -4 1 0.36 3.21 20.81 o -7 -4 1 0.66 10.51 18.48 o -6 -4 1 93.24 131.60 38.74 o -5 -4 1 39.10 45.71 23.57 o -4 -4 1 3.58 2.10 11.29 o -3 -4 1 9.88 9.41 13.84 o -2 -4 1 30.01 54.12 19.59 o -1 -4 1 999.68 967.56 40.58 o 0 -4 1 421.57 428.35 19.47 o 1 -4 1 462.98 472.36 19.13 o 2 -4 1 1430.78 1510.67 32.65 o 3 -4 1 677.69 712.46 21.94 o 4 -4 1 684.60 656.91 24.92 o 5 -4 1 240.68 271.17 17.21 o 6 -4 1 266.39 234.09 38.52 o 7 -4 1 399.19 418.70 47.26 o 8 -4 1 148.25 156.28 39.29 o 9 -4 1 211.48 219.70 49.92 o 10 -4 1 68.23 74.82 34.86 o -8 -3 1 37.05 56.67 32.65 o -7 -3 1 72.83 115.44 37.96 o -6 -3 1 34.09 44.71 24.02 o -5 -3 1 34.63 44.94 21.47 o -4 -3 1 403.77 408.85 45.82 o -3 -3 1 631.98 587.82 49.58 o -2 -3 1 2617.86 2576.41 93.30 o -1 -3 1 802.11 704.39 32.26 o 0 -3 1 448.76 427.59 16.48 o 1 -3 1 10030.36 10070.66 617.00 o 2 -3 1 482.59 519.10 16.03 o 3 -3 1 5745.68 6401.43 234.48 o 4 -3 1 2985.43 3160.00 199.67 o 5 -3 1 1038.20 1076.12 71.44 o 6 -3 1 1523.79 1561.47 84.01 o 7 -3 1 224.05 252.24 45.71 o 8 -3 1 6.01 21.47 18.37 o 9 -3 1 109.21 107.69 37.30 o 10 -3 1 108.05 162.37 48.15 o -8 -2 1 126.58 131.49 42.17 o -7 -2 1 190.13 202.54 47.15 o -6 -2 1 215.24 221.36 43.05 o -5 -2 1 53.96 30.10 18.26 o -4 -2 1 591.07 553.40 47.59 o -3 -2 1 601.61 739.01 49.81 o -2 -2 1 966.39 1038.51 52.24 o 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61.54 o -5 0 1 1500.89 1520.85 72.61 o -4 0 1 519.18 551.96 38.63 o -3 0 1 2790.11 2918.30 77.92 o -2 0 1 4070.51 4214.14 79.80 o -1 0 1 2911.86 3328.59 158.33 o 0 0 1 13975.00 14318.22 147.43 o 1 0 1 314.81 345.86 13.03 o 2 0 1 1614.41 1473.70 44.94 o 3 0 1 1541.76 1480.90 54.57 o 4 0 1 126.90 118.21 22.58 o 5 0 1 1100.89 1243.93 65.74 o 6 0 1 428.15 431.82 33.37 o 7 0 1 313.81 355.67 38.24 o 8 0 1 148.44 142.89 43.28 o 9 0 1 59.11 49.58 28.56 o -10 1 1 12.80 39.62 29.11 o -9 1 1 1.52 3.76 21.14 o -8 1 1 146.81 178.19 38.74 o -7 1 1 181.68 209.07 36.97 o -6 1 1 907.19 960.70 58.99 o -5 1 1 1086.57 1062.09 55.45 o -4 1 1 1008.54 1122.63 50.03 o -3 1 1 879.29 840.61 37.30 o -2 1 1 42.84 135.67 9.39 o -1 1 1 5.48 125.60 12.29 o 0 1 1 259.73 240.07 16.49 o 1 1 1 1663.62 1795.89 52.91 o 2 1 1 1065.18 1003.87 45.93 o 3 1 1 598.13 605.31 40.95 o 4 1 1 0.90 2.66 10.40 o 5 1 1 53.98 90.65 26.12 o 6 1 1 68.19 60.98 25.46 o 7 1 1 8.80 2.10 15.83 o 8 1 1 1.54 0.66 19.04 o 9 1 1 41.40 37.63 29.77 o -10 2 1 16.85 30.99 25.90 o -9 2 1 28.02 36.08 25.57 o -8 2 1 2.12 10.63 16.82 o -7 2 1 34.87 35.32 13.05 o -6 2 1 323.84 294.93 23.05 o -5 2 1 5.09 3.60 4.73 o -4 2 1 471.19 357.83 111.29 o -3 2 1 564.81 574.79 17.33 o -2 2 1 1369.18 1436.73 29.58 o -1 2 1 1870.33 1932.01 50.36 o 1 2 1 5.22 14.72 8.74 o 2 2 1 638.83 637.96 43.39 o 3 2 1 30.83 38.07 16.71 o 4 2 1 0.94 0.22 10.85 o 5 2 1 4.94 7.19 13.61 o 6 2 1 53.93 64.64 25.46 o 7 2 1 91.28 85.89 31.77 o 8 2 1 86.07 61.10 31.99 o -10 3 1 191.05 198.01 49.92 o -9 3 1 683.07 676.70 66.30 o -8 3 1 81.31 65.41 26.67 o -7 3 1 1350.99 1336.85 50.81 o -6 3 1 1379.77 1337.77 56.06 o -5 3 1 1861.72 1891.11 80.58 o -4 3 1 5042.98 3108.22 1670.07 o -3 3 1 387.57 353.87 14.02 o -2 3 1 1073.26 1049.08 22.35 o -1 3 1 1391.23 1273.66 60.15 o 0 3 1 466.25 500.94 35.64 o 1 3 1 1342.59 1200.44 61.32 o 2 3 1 325.87 266.52 36.19 o 3 3 1 195.96 149.09 32.32 o 4 3 1 790.66 771.66 63.42 o 5 3 1 61.38 59.77 25.24 o 6 3 1 133.93 132.37 38.07 o 7 3 1 86.86 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