#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:19:31 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180849 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/80/2018036.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_2018036_Fobs loop_ _publ_author_name 'Li, Shi-Jie' 'Song, Wen-Dong' 'Miao, Dong-Liang' 'Ma, De-Yun' _publ_section_title ; catena-Poly[hexaaquamagnesium(II) [bis(\m~3~-5-nitro-2-oxidoisophthalato)dicopper(II)] dihydrate] ; _journal_coeditor_code GT3029 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m105 _journal_page_last m107 _journal_volume 67 _journal_year 2011 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 73.952 _cell_angle_beta 78.679 _cell_angle_gamma 83.706 _cell_length_a 5.0936 _cell_length_b 9.8320 _cell_length_c 12.8114 _exptl_crystal_F_000 376.00 _reflns_d_resolution_high 0.8347 _cod_data_source_file gt3029Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 100411h in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 127.48 _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 0 211.38 198.09 11.49 o 2 0 0 303.29 285.03 17.59 o 3 0 0 678.72 623.24 36.00 o 4 0 0 812.79 790.42 46.67 o 5 0 0 100.07 108.30 16.37 o -5 1 0 66.67 70.47 13.63 o -4 1 0 2.03 -1.83 4.17 o -3 1 0 531.75 458.81 27.35 o -2 1 0 4003.73 3268.44 159.75 o -1 1 0 4355.92 3444.06 166.67 o 0 1 0 5595.84 4163.50 201.24 o 1 1 0 42.65 36.30 2.78 o 2 1 0 8.81 2.03 3.25 o 3 1 0 592.92 597.21 35.90 o 4 1 0 713.73 759.61 46.47 o 5 1 0 89.77 119.48 18.61 o -5 2 0 76.75 65.39 12.61 o -4 2 0 1.80 2.24 4.78 o -3 2 0 770.09 697.47 38.84 o -2 2 0 2067.38 1939.12 69.89 o -1 2 0 1744.77 1703.21 78.66 o 1 2 0 3118.06 2929.08 103.29 o 2 2 0 2598.26 2480.99 81.90 o 3 2 0 88.50 80.33 10.17 o 4 2 0 303.53 325.30 25.73 o 5 2 0 80.09 99.04 17.49 o -5 3 0 0.61 -1.23 5.35 o -4 3 0 10.27 4.82 4.40 o -3 3 0 459.63 448.17 20.25 o -2 3 0 2757.86 2877.35 102.31 o -1 3 0 26.75 28.76 2.79 o 1 3 0 1443.97 1351.45 49.29 o 2 3 0 11.68 41.39 9.03 o 3 3 0 459.64 495.47 21.05 o 4 3 0 546.53 649.58 42.40 o 5 3 0 11.75 14.34 9.56 o -5 4 0 20.53 9.15 10.58 o -4 4 0 0.73 -1.73 4.88 o -3 4 0 3.20 3.44 4.32 o -2 4 0 830.14 944.98 39.25 o -1 4 0 632.58 733.97 35.69 o 0 4 0 92.42 138.99 7.28 o 1 4 0 631.05 533.28 21.65 o 2 4 0 5049.05 4500.32 159.47 o 3 4 0 952.73 1019.39 31.94 o 4 4 0 140.51 136.06 15.56 o 5 4 0 137.94 146.23 18.00 o -5 5 0 116.16 86.64 18.10 o -4 5 0 116.84 126.60 16.27 o -3 5 0 13.52 16.88 4.85 o -2 5 0 397.93 468.55 19.62 o -1 5 0 957.76 1000.53 37.19 o 0 5 0 2704.09 2722.06 96.86 o 1 5 0 110.27 78.88 6.04 o 2 5 0 3176.65 3056.32 110.35 o 3 5 0 655.28 619.85 21.49 o 4 5 0 455.36 429.53 31.22 o 5 5 0 31.85 33.66 11.29 o -4 6 0 59.33 40.88 12.20 o -3 6 0 8.69 11.80 7.32 o -2 6 0 12.84 18.43 4.22 o -1 6 0 249.06 246.28 11.69 o 0 6 0 1247.79 1311.88 49.20 o 1 6 0 650.53 641.31 26.63 o 2 6 0 1002.27 1010.89 40.52 o 3 6 0 941.89 904.72 51.61 o 4 6 0 469.81 493.94 19.25 o 5 6 0 23.19 19.12 10.17 o -4 7 0 14.48 2.14 8.24 o -3 7 0 36.93 48.91 11.29 o -2 7 0 440.05 460.75 30.61 o -1 7 0 439.30 422.17 24.56 o 0 7 0 1059.77 1145.90 53.74 o 1 7 0 551.81 594.01 25.71 o 2 7 0 1724.43 1639.64 63.04 o 3 7 0 548.56 533.31 23.82 o 4 7 0 262.22 300.98 14.10 o -3 8 0 43.34 39.66 11.69 o -2 8 0 196.64 188.33 17.49 o -1 8 0 6.59 6.10 6.00 o 0 8 0 375.50 418.54 33.46 o 1 8 0 479.69 471.19 22.16 o 2 8 0 747.49 662.73 29.82 o 3 8 0 18.74 4.71 3.96 o 4 8 0 393.08 412.83 17.87 o -3 9 0 17.02 1.93 9.46 o -2 9 0 166.57 122.84 15.15 o -1 9 0 2.74 4.47 6.00 o 0 9 0 166.73 194.43 17.80 o 1 9 0 450.18 484.85 34.88 o 2 9 0 383.91 394.76 21.12 o 3 9 0 34.19 37.53 10.21 o -2 10 0 160.49 128.13 16.07 o -1 10 0 0.64 -8.64 6.30 o 0 10 0 11.33 11.90 7.42 o 1 10 0 213.80 254.73 23.39 o 2 10 0 565.97 608.80 44.84 o 3 10 0 59.37 51.49 11.20 o -1 11 0 57.58 48.91 12.51 o 0 11 0 68.49 65.08 13.02 o 1 11 0 198.54 215.88 22.17 o 0 -11 1 10.30 10.58 8.34 o -2 -10 1 12.58 15.76 9.66 o -1 -10 1 177.35 191.27 20.34 o 0 -10 1 4.55 -1.63 6.10 o 1 -10 1 1.32 -5.39 6.00 o 2 -10 1 167.67 133.92 16.37 o -3 -9 1 325.99 331.91 17.35 o -2 -9 1 29.12 21.05 9.97 o -1 -9 1 43.23 32.85 10.68 o 0 -9 1 179.66 208.15 19.32 o 1 -9 1 194.81 179.99 17.29 o 2 -9 1 234.28 197.07 19.32 o 3 -9 1 128.01 107.08 18.00 o -4 -8 1 35.39 27.32 8.43 o -3 -8 1 210.42 227.54 11.58 o -2 -8 1 325.18 254.93 19.37 o -1 -8 1 10.65 4.37 6.15 o 0 -8 1 56.90 73.83 12.41 o 1 -8 1 10.40 9.05 6.91 o 2 -8 1 218.25 171.04 16.88 o 3 -8 1 134.93 136.26 16.47 o -4 -7 1 30.32 34.33 7.65 o -3 -7 1 561.66 521.45 26.68 o -2 -7 1 545.83 499.86 23.54 o -1 -7 1 180.16 153.63 9.92 o 0 -7 1 69.18 71.46 6.68 o 1 -7 1 1.85 -0.41 4.98 o 2 -7 1 319.02 341.37 24.81 o 3 -7 1 53.08 83.79 14.13 o 4 -7 1 1.32 -0.31 9.25 o -5 -6 1 200.12 204.39 21.66 o -4 -6 1 61.84 46.21 8.48 o -3 -6 1 1643.79 1549.03 46.86 o -2 -6 1 1049.61 998.35 40.28 o -1 -6 1 2.52 0.43 2.77 o 0 -6 1 170.59 191.72 13.02 o 1 -6 1 526.14 501.88 21.51 o 2 -6 1 340.77 409.70 27.35 o 3 -6 1 41.73 54.71 11.49 o 4 -6 1 86.31 63.66 14.54 o -5 -5 1 329.73 377.57 31.22 o -4 -5 1 265.02 289.40 24.51 o -3 -5 1 1487.27 1506.32 45.44 o -2 -5 1 1864.35 1842.16 64.04 o -1 -5 1 958.91 787.59 31.13 o 0 -5 1 3.36 2.37 2.18 o 1 -5 1 994.55 1039.04 38.43 o 2 -5 1 14.51 18.49 3.48 o 3 -5 1 0.56 -0.92 4.88 o 4 -5 1 176.32 203.78 20.64 o 5 -5 1 170.84 136.97 22.37 o -5 -4 1 598.73 769.98 51.25 o -4 -4 1 995.35 1120.60 65.79 o -3 -4 1 1442.07 1563.74 63.55 o -2 -4 1 604.46 595.01 19.62 o -1 -4 1 460.05 413.35 14.00 o 0 -4 1 70.11 82.15 5.27 o 1 -4 1 276.89 306.59 16.83 o 2 -4 1 61.67 73.41 5.25 o 3 -4 1 7.25 4.22 3.66 o 4 -4 1 347.48 330.69 27.05 o 5 -4 1 345.31 333.54 30.20 o -5 -3 1 733.96 921.80 58.88 o -4 -3 1 774.49 870.04 53.49 o -3 -3 1 1659.95 1911.73 100.77 o -2 -3 1 75.89 99.99 5.52 o -1 -3 1 3350.81 3079.19 90.53 o 0 -3 1 997.76 929.99 85.57 o 1 -3 1 2011.03 2124.41 74.97 o 2 -3 1 89.30 100.69 6.91 o 3 -3 1 60.27 59.09 6.56 o 4 -3 1 760.50 764.21 35.18 o 5 -3 1 1.19 0.51 9.05 o -5 -2 1 426.03 484.74 36.51 o -4 -2 1 808.32 897.70 54.20 o -3 -2 1 1025.51 1121.41 62.23 o -2 -2 1 317.03 285.67 13.84 o -1 -2 1 3742.38 3624.67 100.45 o 1 -2 1 671.89 741.03 26.92 o 2 -2 1 537.91 575.83 22.77 o 3 -2 1 14.53 16.58 4.78 o 4 -2 1 217.41 188.02 15.76 o 5 -2 1 125.04 109.62 13.83 o -5 -1 1 96.10 89.99 17.29 o -4 -1 1 569.33 600.77 38.74 o -3 -1 1 601.86 539.05 33.05 o -2 -1 1 99.49 77.59 8.03 o -1 -1 1 596.48 572.49 23.79 o 0 -1 1 114.17 103.92 7.02 o 1 -1 1 2620.89 2327.32 81.47 o 2 -1 1 0.93 -2.64 2.14 o 3 -1 1 2.61 2.14 3.76 o 4 -1 1 13.04 10.47 5.59 o 5 -1 1 124.22 124.06 17.19 o -5 0 1 47.55 55.42 12.81 o -4 0 1 33.09 38.54 9.25 o -3 0 1 2383.47 1905.12 97.62 o -2 0 1 4298.18 3505.17 171.75 o -1 0 1 758.55 552.57 28.78 o 0 0 1 3322.95 2949.04 155.99 o 1 0 1 868.52 824.24 27.28 o 2 0 1 1781.05 1719.43 86.23 o 3 0 1 4.20 7.02 4.47 o 4 0 1 312.26 309.74 23.18 o 5 0 1 58.69 59.59 12.81 o 6 0 1 7.69 12.71 10.88 o -5 1 1 220.57 248.12 22.07 o -4 1 1 541.66 463.19 30.30 o -3 1 1 898.57 759.20 42.30 o -2 1 1 305.75 228.19 14.85 o -1 1 1 1887.56 1858.24 91.21 o 0 1 1 1894.30 1972.14 146.58 o 1 1 1 2442.55 2143.17 104.64 o 2 1 1 1362.21 1416.48 47.91 o 3 1 1 21.22 17.49 6.51 o 4 1 1 401.76 413.87 29.29 o 5 1 1 17.88 18.30 10.17 o 6 1 1 0.99 10.88 10.37 o -5 2 1 403.84 374.31 27.86 o -4 2 1 434.13 370.35 25.32 o -3 2 1 371.24 299.37 19.93 o -2 2 1 65.35 36.91 5.90 o 1 2 1 2431.60 2307.33 81.39 o 2 2 1 1006.61 1021.45 53.18 o 3 2 1 13.88 14.91 4.30 o 4 2 1 494.57 503.25 34.37 o 5 2 1 380.28 425.05 32.74 o 6 2 1 331.87 386.31 33.15 o -5 3 1 313.33 302.57 20.64 o -4 3 1 189.69 176.63 12.16 o -3 3 1 531.33 526.49 23.16 o -2 3 1 2963.87 2984.66 106.20 o -1 3 1 8968.80 7308.99 253.73 o 0 3 1 143.11 159.80 16.58 o 1 3 1 56.84 68.86 5.14 o 2 3 1 650.73 593.88 29.29 o 3 3 1 249.54 247.07 12.54 o 4 3 1 742.79 817.36 50.03 o 5 3 1 0.99 -6.91 7.22 o -5 4 1 106.71 124.20 13.49 o -4 4 1 501.94 504.00 24.22 o -3 4 1 506.19 540.02 23.82 o -2 4 1 13.10 18.87 10.17 o -1 4 1 4786.92 4693.80 164.01 o 1 4 1 742.17 719.63 33.05 o 2 4 1 63.44 79.89 6.31 o 3 4 1 367.59 342.12 13.33 o 4 4 1 0.01 -0.13 3.79 o 5 4 1 14.03 2.64 8.64 o -5 5 1 5.86 6.41 10.17 o -4 5 1 105.92 114.56 10.78 o -3 5 1 996.03 1195.19 52.32 o -2 5 1 395.34 413.58 17.87 o -1 5 1 2271.36 2322.18 82.82 o 0 5 1 1469.76 1454.40 53.17 o 1 5 1 408.51 574.80 23.49 o 2 5 1 42.23 49.56 7.12 o 3 5 1 660.61 626.25 25.77 o 4 5 1 9.50 10.87 4.98 o 5 5 1 11.55 14.03 9.05 o -4 6 1 19.92 24.30 10.58 o -3 6 1 527.37 641.22 27.63 o -2 6 1 476.37 522.50 22.04 o -1 6 1 244.43 251.49 11.90 o 0 6 1 74.25 67.32 8.14 o 1 6 1 946.70 952.82 37.22 o 2 6 1 838.64 927.50 37.49 o 3 6 1 662.35 654.09 29.15 o 4 6 1 51.52 74.11 21.46 o 5 6 1 0.64 -0.31 6.61 o -4 7 1 5.62 -0.71 8.14 o -3 7 1 835.99 997.96 59.59 o -2 7 1 326.27 362.53 16.79 o -1 7 1 250.06 247.35 12.26 o 0 7 1 514.21 539.00 41.59 o 1 7 1 2859.31 2982.27 108.01 o 2 7 1 243.19 246.82 14.05 o 3 7 1 444.33 408.12 20.96 o 4 7 1 48.81 45.15 6.75 o 5 7 1 3.28 -0.92 7.12 o -3 8 1 101.57 123.96 15.05 o -2 8 1 418.09 373.09 26.74 o -1 8 1 90.82 76.57 11.80 o 0 8 1 157.94 170.66 12.41 o 1 8 1 1629.82 1708.62 73.72 o 2 8 1 876.75 837.46 35.82 o 3 8 1 39.26 41.11 7.51 o 4 8 1 5.34 -1.20 4.55 o -3 9 1 52.25 39.86 12.41 o -2 9 1 119.13 104.23 13.73 o -1 9 1 750.62 700.02 43.42 o 0 9 1 292.34 363.84 26.24 o 1 9 1 1123.93 1245.28 104.74 o 2 9 1 420.30 404.26 21.23 o 3 9 1 82.38 113.32 19.12 o 4 9 1 3.92 -1.64 5.02 o -2 10 1 47.43 27.56 10.37 o -1 10 1 202.45 189.24 17.69 o 0 10 1 272.75 301.30 23.69 o 1 10 1 715.79 772.11 49.83 o 2 10 1 25.93 18.03 6.79 o 3 10 1 94.07 91.46 11.54 o -1 11 1 413.74 430.95 31.12 o 0 11 1 100.69 116.23 14.13 o 1 11 1 91.05 91.62 16.07 o 2 11 1 39.47 33.35 11.90 o -2 -10 2 0.51 -3.97 7.52 o -1 -10 2 86.98 115.01 19.42 o 0 -10 2 1.55 -6.91 6.30 o 1 -10 2 9.34 1.53 7.32 o 2 -10 2 272.26 238.66 22.78 o -3 -9 2 2.67 -3.97 7.12 o -2 -9 2 68.27 26.74 11.69 o -1 -9 2 0.46 -0.51 6.71 o 0 -9 2 5.46 -2.54 6.20 o 1 -9 2 1850.77 1763.26 97.72 o 2 -9 2 9.64 12.71 8.54 o 3 -9 2 155.05 140.53 21.05 o -4 -8 2 139.79 143.58 23.69 o -3 -8 2 65.64 63.04 7.52 o -2 -8 2 54.82 43.73 6.83 o -1 -8 2 199.21 191.78 19.22 o 0 -8 2 38.08 42.51 10.17 o 1 -8 2 427.47 381.33 27.76 o 2 -8 2 95.73 81.25 14.24 o 3 -8 2 299.29 311.88 26.44 o -4 -7 2 298.55 290.74 18.81 o -3 -7 2 42.80 43.36 6.37 o -2 -7 2 0.07 -1.46 2.81 o -1 -7 2 44.10 37.02 5.90 o 0 -7 2 99.48 111.96 12.71 o 1 -7 2 431.57 357.02 25.63 o 2 -7 2 634.08 625.68 39.66 o 3 -7 2 938.44 1013.32 61.01 o 4 -7 2 50.64 60.10 14.74 o -4 -6 2 47.17 49.82 8.96 o -3 -6 2 19.50 12.09 5.17 o -2 -6 2 6.96 3.02 3.03 o -1 -6 2 56.04 53.56 17.13 o 0 -6 2 6.98 5.43 2.97 o 1 -6 2 1548.56 1341.06 73.83 o 2 -6 2 837.34 872.58 50.95 o 3 -6 2 49.05 62.44 11.69 o 4 -6 2 173.68 241.20 23.39 o -5 -5 2 18.16 22.68 11.39 o -4 -5 2 252.70 270.79 23.79 o -3 -5 2 433.79 439.78 22.14 o -2 -5 2 30.03 29.51 4.28 o -1 -5 2 0.09 -2.16 1.44 o 0 -5 2 66.79 62.95 12.36 o 1 -5 2 618.73 610.33 26.03 o 2 -5 2 1028.37 1197.98 66.10 o 3 -5 2 122.03 131.69 14.24 o 4 -5 2 68.94 65.79 13.83 o 5 -5 2 126.35 147.04 22.78 o -5 -4 2 13.99 3.86 8.85 o -4 -4 2 748.75 804.45 50.64 o -3 -4 2 404.32 442.47 21.98 o -2 -4 2 94.97 85.26 5.47 o -1 -4 2 212.48 229.56 8.56 o 0 -4 2 18.05 26.19 6.46 o 1 -4 2 2201.19 2334.45 82.49 o 2 -4 2 6.30 5.18 2.31 o 3 -4 2 207.00 225.85 18.81 o 4 -4 2 137.49 152.73 17.08 o 5 -4 2 580.29 587.55 43.42 o -5 -3 2 103.36 117.14 19.32 o -4 -3 2 923.95 991.45 59.49 o -3 -3 2 998.50 1176.48 55.78 o -2 -3 2 406.58 372.64 17.49 o -1 -3 2 487.34 524.10 14.40 o 0 -3 2 359.09 363.51 14.69 o 1 -3 2 1081.09 1280.03 45.83 o 2 -3 2 28.49 38.25 8.14 o 3 -3 2 5.49 0.13 2.85 o 4 -3 2 888.14 878.62 36.57 o 5 -3 2 805.08 763.98 51.76 o -5 -2 2 133.93 156.70 22.47 o -4 -2 2 1159.11 1236.01 70.67 o -3 -2 2 2392.52 2601.57 133.11 o -2 -2 2 250.93 206.57 11.03 o -1 -2 2 2848.62 2962.49 87.10 o 0 -2 2 103.05 108.62 4.31 o 1 -2 2 0.86 0.52 0.83 o 2 -2 2 85.76 73.02 4.89 o 3 -2 2 1479.63 1370.35 51.65 o 4 -2 2 1560.80 1501.95 58.01 o 5 -2 2 631.11 583.40 28.83 o -5 -1 2 475.23 557.35 39.96 o -4 -1 2 1339.14 1466.84 80.74 o -3 -1 2 86.87 91.93 10.47 o -2 -1 2 844.59 807.09 43.73 o -1 -1 2 0.72 0.69 1.13 o 0 -1 2 1286.32 1220.72 49.17 o 1 -1 2 2.52 2.67 1.03 o 2 -1 2 100.86 109.31 8.03 o 3 -1 2 3068.72 2713.53 134.84 o 4 -1 2 184.38 160.16 14.54 o 5 -1 2 573.77 567.42 37.73 o -5 0 2 466.50 498.57 36.00 o -4 0 2 485.10 484.24 32.34 o -3 0 2 53.52 49.93 8.75 o -2 0 2 1248.30 1191.78 61.62 o -1 0 2 608.65 556.22 32.98 o 0 0 2 106.15 107.43 3.87 o 1 0 2 2971.92 2395.96 116.13 o 2 0 2 662.57 616.23 33.46 o 3 0 2 1001.08 1045.75 56.33 o 4 0 2 349.70 342.59 24.71 o 5 0 2 870.45 966.34 57.86 o 6 0 2 147.86 167.28 19.93 o -5 1 2 408.50 373.19 28.78 o -4 1 2 200.51 181.41 16.47 o -3 1 2 22.87 25.02 6.20 o -2 1 2 942.38 857.73 45.56 o -1 1 2 1595.95 1657.20 81.96 o 0 1 2 1906.97 1872.18 72.10 o 1 1 2 1031.40 1065.28 53.49 o 2 1 2 434.61 485.76 24.41 o 3 1 2 2027.53 2156.39 110.53 o 4 1 2 103.12 102.20 12.71 o 5 1 2 298.11 374.31 29.39 o 6 1 2 4.79 -1.12 8.34 o -5 2 2 217.74 221.48 20.24 o -4 2 2 563.43 486.88 31.32 o -3 2 2 34.48 43.12 7.83 o -2 2 2 813.46 672.76 36.81 o -1 2 2 16250.32 10148.93 487.59 o 0 2 2 21.02 22.07 1.87 o 1 2 2 237.91 232.03 14.24 o 2 2 2 40.53 26.34 5.19 o 3 2 2 394.13 423.91 24.56 o 4 2 2 76.26 93.35 13.93 o 5 2 2 8.72 11.69 8.54 o 6 2 2 529.29 623.55 44.95 o -5 3 2 120.38 108.20 13.73 o -4 3 2 503.35 446.82 29.59 o -3 3 2 470.11 464.71 28.78 o -2 3 2 1744.55 1744.99 63.70 o -1 3 2 762.90 895.04 32.92 o 0 3 2 0.90 0.34 1.37 o 1 3 2 1.31 0.47 0.92 o 2 3 2 77.78 83.11 6.07 o 3 3 2 355.21 321.23 19.42 o 4 3 2 238.21 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