#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:12:38 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180831 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/62/2016296.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_2016296_Fobs loop_ _publ_author_name 'Guo, Ming-Lin' 'Guo, Chen-Hu' _publ_section_title ; Poly[[triaquazinc(II)]-\m~3~-4-nitrophthalato-\k^3^O^1^:O^2^:O^2'^] ; _journal_coeditor_code AV3117 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m595 _journal_page_last m597 _journal_volume 63 _journal_year 2007 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 97.317 _cell_angle_beta 91.591 _cell_angle_gamma 100.621 _cell_length_a 7.0758 _cell_length_b 7.2954 _cell_length_c 10.8601 _exptl_crystal_F_000 332.00 _reflns_d_resolution_high 0.8399 _cod_data_source_file av3117Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 70729D in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 108.73 _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 0 397.32 413.52 9.90 o 2 0 0 11823.14 10838.98 223.66 o 3 0 0 442.74 427.48 11.80 o 4 0 0 3474.08 3362.66 49.62 o 5 0 0 229.96 225.86 6.14 o 6 0 0 482.43 471.26 10.51 o 7 0 0 120.97 111.87 5.32 o 8 0 0 131.24 130.12 6.63 o -8 1 0 240.40 241.25 15.66 o -7 1 0 604.61 607.38 12.98 o -6 1 0 143.65 140.92 5.28 o -5 1 0 298.03 304.11 7.14 o -4 1 0 3.75 2.07 1.69 o -3 1 0 5415.85 5353.15 76.39 o -2 1 0 75.79 83.64 3.52 o -1 1 0 10.57 16.21 1.30 o 0 1 0 25.19 17.88 1.15 o 1 1 0 557.97 489.56 11.39 o 2 1 0 393.90 335.18 9.15 o 3 1 0 2949.02 2925.75 63.31 o 4 1 0 408.92 436.39 13.20 o 5 1 0 81.51 82.66 9.16 o 6 1 0 322.60 311.46 8.34 o 7 1 0 568.17 571.56 16.82 o 8 1 0 256.37 251.46 8.87 o -8 2 0 7.23 6.46 3.55 o -7 2 0 127.48 127.79 7.94 o -6 2 0 673.42 656.37 14.22 o -5 2 0 22.90 21.47 2.35 o -4 2 0 1007.80 1052.69 17.07 o -3 2 0 6.48 4.29 2.19 o -2 2 0 165.83 208.07 6.11 o -1 2 0 404.92 394.68 7.02 o 0 2 0 1016.39 1074.47 16.16 o 1 2 0 134.57 127.18 4.55 o 2 2 0 1072.86 1287.07 29.26 o 3 2 0 468.74 432.49 12.45 o 4 2 0 736.59 667.83 18.38 o 5 2 0 628.21 653.47 19.28 o 6 2 0 45.01 49.54 4.20 o 7 2 0 91.86 99.94 5.82 o -8 3 0 1.14 2.46 6.32 o -7 3 0 478.74 497.33 17.57 o -6 3 0 21.84 26.80 4.70 o -5 3 0 258.53 239.44 6.07 o -4 3 0 45.32 47.49 2.55 o -3 3 0 2361.47 2490.64 36.67 o -2 3 0 74.61 97.41 4.71 o -1 3 0 167.35 201.47 4.33 o 0 3 0 947.08 955.23 15.34 o 1 3 0 402.64 380.42 10.61 o 2 3 0 481.43 447.84 12.56 o 3 3 0 415.63 388.09 12.16 o 4 3 0 187.85 185.23 8.53 o 5 3 0 13.25 10.82 4.33 o 6 3 0 223.60 232.70 7.89 o 7 3 0 68.46 65.68 5.67 o -8 4 0 306.31 319.78 15.12 o -7 4 0 19.02 26.93 5.70 o -6 4 0 752.95 723.54 21.47 o -5 4 0 2.67 2.43 3.35 o -4 4 0 1274.18 1294.84 31.79 o -3 4 0 4.84 3.16 1.34 o -2 4 0 2061.97 2152.72 26.50 o -1 4 0 329.34 284.53 4.75 o 0 4 0 4141.95 4494.60 66.73 o 1 4 0 491.04 466.80 10.01 o 2 4 0 662.31 702.32 18.65 o 3 4 0 895.86 844.65 22.46 o 4 4 0 1415.82 1409.43 35.24 o 5 4 0 583.71 600.86 19.49 o 6 4 0 3.98 11.89 3.76 o -7 5 0 498.92 494.20 18.34 o -6 5 0 42.90 36.53 6.37 o -5 5 0 305.04 309.97 12.28 o -4 5 0 546.75 553.15 17.01 o -3 5 0 1377.45 1397.54 34.09 o -2 5 0 1064.01 1056.79 18.45 o -1 5 0 1333.60 1352.23 22.36 o 0 5 0 2333.37 2450.59 37.99 o 1 5 0 1752.51 1690.76 27.18 o 2 5 0 1265.54 1289.38 21.72 o 3 5 0 89.04 87.77 6.22 o 4 5 0 445.20 436.73 15.66 o 5 5 0 13.56 18.43 6.08 o -7 6 0 20.80 18.88 6.42 o -6 6 0 174.91 179.30 10.56 o -5 6 0 58.23 69.94 6.80 o -4 6 0 451.68 452.66 15.47 o -3 6 0 516.25 513.11 16.31 o -2 6 0 516.00 500.28 13.17 o -1 6 0 988.46 986.56 17.66 o 0 6 0 347.97 306.57 11.29 o 1 6 0 843.70 806.75 22.23 o 2 6 0 0.76 3.52 3.14 o 3 6 0 588.70 633.87 19.71 o 4 6 0 31.80 38.53 6.59 o -6 7 0 69.49 72.30 8.60 o -5 7 0 234.62 236.95 11.99 o -4 7 0 242.06 250.46 11.79 o -3 7 0 58.55 66.20 6.55 o -2 7 0 8.07 5.57 3.70 o -1 7 0 3.72 0.49 3.64 o 0 7 0 5.79 -1.70 3.14 o 1 7 0 21.79 23.52 4.45 o 2 7 0 15.74 10.92 4.55 o 3 7 0 7.81 5.42 4.74 o -4 8 0 251.86 258.58 12.89 o -3 8 0 267.61 249.67 12.13 o -2 8 0 57.78 60.82 7.04 o -1 8 0 225.34 207.06 10.58 o 0 8 0 36.44 33.42 6.09 o 1 8 0 189.62 194.79 10.42 o -1 -8 1 230.51 241.18 12.04 o 0 -8 1 53.40 46.98 6.41 o 1 -8 1 169.02 181.51 10.07 o 2 -8 1 3.76 6.84 4.55 o 3 -8 1 255.32 295.85 13.48 o 4 -8 1 162.82 168.12 10.22 o -3 -7 1 50.81 51.70 6.83 o -2 -7 1 22.16 20.93 5.17 o -1 -7 1 0.32 -1.46 3.32 o 0 -7 1 644.63 615.21 19.10 o 1 -7 1 56.45 61.47 6.13 o 2 -7 1 624.69 617.62 19.30 o 3 -7 1 384.16 378.58 14.22 o 4 -7 1 886.72 890.50 25.79 o 5 -7 1 309.53 290.46 12.89 o 6 -7 1 36.35 37.89 6.91 o -4 -6 1 63.95 65.40 7.11 o -3 -6 1 618.67 571.57 18.43 o -2 -6 1 1.80 6.14 3.33 o -1 -6 1 140.92 140.07 7.66 o 0 -6 1 638.30 620.46 18.19 o 1 -6 1 276.48 307.14 11.51 o 2 -6 1 214.17 224.16 9.76 o 3 -6 1 193.05 180.62 8.88 o 4 -6 1 732.07 745.21 21.88 o 5 -6 1 2.42 8.28 4.62 o 6 -6 1 157.94 148.78 9.55 o 7 -6 1 24.77 27.15 6.88 o -5 -5 1 0.63 2.18 4.72 o -4 -5 1 338.27 346.12 13.59 o -3 -5 1 312.21 300.89 8.16 o -2 -5 1 1605.26 1649.91 39.37 o -1 -5 1 595.60 577.54 10.84 o 0 -5 1 1789.47 1795.58 30.72 o 1 -5 1 1089.87 1121.66 14.87 o 2 -5 1 51.76 47.93 4.62 o 3 -5 1 472.14 480.41 14.87 o 4 -5 1 328.15 338.12 12.17 o 5 -5 1 381.33 370.25 13.45 o 6 -5 1 2.02 7.78 4.23 o 7 -5 1 624.64 636.75 21.14 o -6 -4 1 141.82 152.71 10.54 o -5 -4 1 878.95 873.11 25.58 o -4 -4 1 689.79 762.44 22.04 o -3 -4 1 1357.18 1363.60 33.48 o -2 -4 1 628.46 622.47 17.23 o -1 -4 1 946.75 939.25 28.52 o 0 -4 1 1253.49 1203.02 15.40 o 1 -4 1 2680.33 2777.16 33.45 o 2 -4 1 82.59 58.69 2.49 o 3 -4 1 466.13 504.20 9.24 o 4 -4 1 933.56 934.94 15.75 o 5 -4 1 205.47 190.87 8.66 o 6 -4 1 321.37 324.49 12.68 o 7 -4 1 163.24 145.74 9.34 o 8 -4 1 353.43 392.17 16.35 o -7 -3 1 181.00 192.58 7.89 o -6 -3 1 412.74 410.91 15.72 o -5 -3 1 337.20 346.76 13.35 o -4 -3 1 484.80 475.59 15.21 o -3 -3 1 548.09 550.35 15.91 o -2 -3 1 1490.23 1428.51 32.89 o -1 -3 1 272.47 292.75 8.88 o 0 -3 1 207.46 202.73 3.44 o 1 -3 1 2710.82 2871.06 41.42 o 2 -3 1 154.02 171.35 3.95 o 3 -3 1 3078.96 3243.48 47.25 o 4 -3 1 90.41 77.62 3.77 o 5 -3 1 740.78 695.56 26.95 o 6 -3 1 2.35 -0.30 3.53 o 7 -3 1 686.34 685.52 13.99 o 8 -3 1 13.38 1.46 5.78 o -7 -2 1 113.20 140.77 6.32 o -6 -2 1 76.30 74.66 6.94 o -5 -2 1 544.51 534.99 16.87 o -4 -2 1 78.72 71.22 5.31 o -3 -2 1 28.23 24.32 3.04 o -2 -2 1 18.02 7.86 1.92 o -1 -2 1 32.38 30.94 2.22 o 0 -2 1 1692.27 1721.52 25.23 o 1 -2 1 986.53 1005.41 15.18 o 2 -2 1 731.22 751.24 11.98 o 3 -2 1 4.48 2.31 1.02 o 4 -2 1 2666.57 2671.19 39.66 o 5 -2 1 12.82 14.33 2.03 o 6 -2 1 361.37 364.78 14.63 o 7 -2 1 107.40 106.72 5.33 o 8 -2 1 113.77 113.12 6.10 o -8 -1 1 270.59 276.28 9.35 o -7 -1 1 213.82 198.44 7.29 o -6 -1 1 195.31 210.59 10.33 o -5 -1 1 30.85 53.41 5.45 o -4 -1 1 329.24 310.25 10.76 o -3 -1 1 526.46 503.32 13.99 o -2 -1 1 622.18 678.25 16.65 o 0 -1 1 98.89 109.13 3.22 o 1 -1 1 7252.57 7278.47 140.43 o 2 -1 1 1369.47 1485.71 21.98 o 3 -1 1 6210.75 6188.78 87.94 o 4 -1 1 6.40 4.95 1.45 o 5 -1 1 626.60 611.29 11.55 o 6 -1 1 480.22 454.48 9.97 o 7 -1 1 230.32 239.68 7.46 o 8 -1 1 72.06 64.57 7.21 o -8 0 1 145.72 156.27 7.06 o -7 0 1 221.16 227.56 7.43 o -6 0 1 300.06 297.31 7.88 o -5 0 1 750.88 791.76 21.76 o -4 0 1 3431.34 3526.47 76.68 o -3 0 1 232.22 198.04 7.23 o -2 0 1 4727.47 4359.46 91.65 o -1 0 1 101.64 85.83 3.09 o 0 0 1 4654.90 4016.99 88.45 o 1 0 1 1321.30 1357.48 29.06 o 2 0 1 2680.52 2716.84 39.23 o 3 0 1 796.48 759.18 24.13 o 4 0 1 142.13 140.99 20.96 o 5 0 1 4.55 4.07 1.94 o 6 0 1 248.64 254.38 7.07 o 7 0 1 250.62 269.12 8.12 o 8 0 1 245.43 241.13 11.02 o -8 1 1 97.96 103.53 6.10 o -7 1 1 806.47 829.93 16.27 o -6 1 1 5.79 5.08 2.54 o -5 1 1 1193.07 1172.91 28.03 o -4 1 1 99.39 104.86 3.60 o -3 1 1 8445.71 8311.55 173.03 o -2 1 1 41.40 50.86 3.12 o -1 1 1 9878.98 9597.06 139.11 o 0 1 1 10.16 9.76 1.24 o 1 1 1 9317.07 9012.98 226.80 o 2 1 1 75.71 77.51 2.34 o 3 1 1 3730.71 3798.25 55.11 o 4 1 1 598.35 597.80 11.13 o 5 1 1 589.40 561.22 11.31 o 6 1 1 253.18 242.62 7.06 o 7 1 1 641.92 624.31 13.61 o -8 2 1 363.73 355.51 15.70 o -7 2 1 244.54 250.97 7.70 o -6 2 1 1137.17 1156.49 20.06 o -5 2 1 13.59 15.00 2.17 o -4 2 1 1787.19 1807.08 27.65 o -3 2 1 35.62 29.77 1.86 o -2 2 1 32.11 17.72 2.24 o -1 2 1 439.11 488.39 11.96 o 0 2 1 4609.00 4872.39 71.32 o 1 2 1 2343.16 2445.20 51.93 o 2 2 1 953.05 818.33 19.20 o 3 2 1 1015.70 1047.11 25.00 o 4 2 1 2131.88 2048.54 31.90 o 5 2 1 155.44 154.20 5.60 o 6 2 1 196.25 196.46 6.75 o 7 2 1 196.00 191.46 10.11 o -8 3 1 31.21 22.77 7.36 o -7 3 1 292.08 295.35 13.37 o -6 3 1 52.71 50.69 5.87 o -5 3 1 33.42 33.64 2.78 o -4 3 1 469.10 441.19 8.38 o -3 3 1 715.54 686.37 11.27 o -2 3 1 99.37 92.80 3.28 o -1 3 1 24.85 53.93 8.58 o 0 3 1 38.47 61.60 2.38 o 1 3 1 846.52 763.58 12.88 o 2 3 1 20.27 39.41 3.33 o 3 3 1 834.40 852.35 21.74 o 4 3 1 572.08 580.78 17.05 o 5 3 1 106.91 114.51 5.13 o 6 3 1 168.42 171.26 6.94 o 7 3 1 78.13 78.79 8.14 o -8 4 1 22.30 37.68 7.58 o -7 4 1 256.68 260.99 12.69 o -6 4 1 194.04 191.15 9.91 o -5 4 1 30.58 37.20 5.12 o -4 4 1 739.18 748.98 20.76 o -3 4 1 135.35 136.06 6.63 o -2 4 1 422.39 389.93 8.29 o -1 4 1 552.37 587.06 10.87 o 0 4 1 2039.07 2140.92 33.14 o 1 4 1 1933.02 1964.34 37.47 o 2 4 1 140.96 121.42 5.91 o 3 4 1 400.94 395.38 12.85 o 4 4 1 270.95 270.65 10.95 o 5 4 1 378.10 386.35 9.95 o 6 4 1 108.61 93.81 7.81 o -7 5 1 764.55 760.43 24.31 o -6 5 1 268.32 270.26 12.24 o -5 5 1 377.13 393.24 14.28 o -4 5 1 133.73 131.95 7.66 o -3 5 1 2747.78 2799.11 62.82 o -2 5 1 1025.57 1004.30 25.80 o -1 5 1 1221.64 1278.85 38.28 o 0 5 1 511.17 517.57 10.30 o 1 5 1 739.21 659.38 53.01 o 2 5 1 605.87 577.94 11.51 o 3 5 1 63.92 58.99 5.11 o 4 5 1 482.23 502.44 17.03 o 5 5 1 31.06 27.75 4.10 o -6 6 1 589.14 558.61 19.30 o -5 6 1 300.91 294.59 12.64 o -4 6 1 1076.86 1019.50 27.73 o -3 6 1 449.54 420.57 14.39 o -2 6 1 675.51 670.78 13.55 o -1 6 1 660.95 658.52 13.11 o 0 6 1 393.07 413.62 9.32 o 1 6 1 522.86 544.08 11.36 o 2 6 1 6.20 5.00 3.03 o 3 6 1 119.38 117.29 7.71 o 4 6 1 105.79 112.27 7.95 o -5 7 1 71.43 79.12 8.02 o -4 7 1 85.38 83.73 7.70 o -3 7 1 209.26 188.36 10.01 o -2 7 1 97.31 99.74 7.41 o -1 7 1 126.32 124.25 7.86 o 0 7 1 257.82 238.29 10.42 o 1 7 1 393.36 398.11 14.42 o 2 7 1 918.64 913.79 25.84 o 3 7 1 21.41 23.04 5.44 o -4 8 1 71.68 84.19 8.70 o -3 8 1 10.30 2.09 4.40 o -2 8 1 8.19 19.41 5.58 o -1 8 1 79.42 90.92 8.00 o 0 8 1 23.40 13.46 4.53 o 1 8 1 110.77 129.65 9.08 o -1 -8 2 331.86 345.46 14.24 o 0 -8 2 15.82 18.66 5.15 o 1 -8 2 345.56 342.68 14.18 o 2 -8 2 6.76 3.30 4.47 o 3 -8 2 669.83 645.97 21.12 o 4 -8 2 50.36 51.29 7.53 o -3 -7 2 0.11 1.91 3.27 o -2 -7 2 92.34 100.81 7.87 o -1 -7 2 104.63 85.34 6.66 o 0 -7 2 825.84 802.30 23.11 o 1 -7 2 92.69 93.89 6.73 o 2 -7 2 428.14 449.20 15.54 o 3 -7 2 394.06 418.44 15.29 o 4 -7 2 85.01 79.86 6.93 o 5 -7 2 112.63 122.45 8.82 o 6 -7 2 1.87 9.22 6.11 o -4 -6 2 81.92 85.09 8.53 o -3 -6 2 224.85 211.93 7.25 o -2 -6 2 260.21 275.15 11.25 o -1 -6 2 547.88 533.78 16.71 o 0 -6 2 535.76 557.38 17.03 o 1 -6 2 497.22 514.55 15.95 o 2 -6 2 19.45 20.51 3.88 o 3 -6 2 464.47 445.53 14.78 o 4 -6 2 556.90 552.16 17.55 o 5 -6 2 2.56 -2.60 3.90 o 6 -6 2 84.22 87.80 7.66 o -5 -5 2 77.28 76.61 7.89 o -4 -5 2 2092.66 2054.09 49.92 o -3 -5 2 284.33 295.79 11.81 o -2 -5 2 743.15 751.22 20.92 o -1 -5 2 277.37 292.76 10.57 o 0 -5 2 811.62 776.21 15.01 o 1 -5 2 954.44 983.04 16.47 o 2 -5 2 11.86 7.83 1.77 o 3 -5 2 227.56 216.79 8.61 o 4 -5 2 194.06 204.06 9.03 o 5 -5 2 407.17 393.89 13.77 o 6 -5 2 8.71 8.86 4.41 o 7 -5 2 428.70 456.95 17.01 o -6 -4 2 239.79 248.23 12.98 o -5 -4 2 86.83 88.79 7.83 o -4 -4 2 232.21 244.63 10.88 o -3 -4 2 1228.24 1215.55 30.67 o -2 -4 2 384.52 367.48 11.83 o -1 -4 2 978.06 994.96 13.22 o 0 -4 2 705.93 750.63 10.16 o 1 -4 2 457.89 483.31 9.59 o 2 -4 2 792.47 846.77 28.36 o 3 -4 2 517.58 512.41 9.60 o 4 -4 2 3206.00 3423.10 64.60 o 5 -4 2 59.10 61.72 3.58 o 6 -4 2 667.16 714.70 15.41 o 7 -4 2 85.01 83.14 7.59 o -7 -3 2 68.35 72.79 8.99 o -6 -3 2 340.79 345.50 14.46 o -5 -3 2 8.88 10.52 4.44 o -4 -3 2 601.83 598.15 18.12 o -3 -3 2 24.33 22.09 3.46 o -2 -3 2 225.13 221.97 7.97 o -1 -3 2 227.11 209.52 8.63 o 0 -3 2 2170.04 2326.25 34.81 o 1 -3 2 3427.36 3582.04 51.66 o 2 -3 2 205.85 216.17 4.76 o 3 -3 2 583.14 548.87 9.83 o 4 -3 2 1447.33 1525.39 23.96 o 5 -3 2 830.82 831.45 14.70 o 6 -3 2 179.42 170.84 5.66 o 7 -3 2 669.85 682.85 13.91 o 8 -3 2 0.29 -5.83 4.49 o -7 -2 2 745.75 745.25 24.11 o -6 -2 2 55.58 67.29 6.90 o -5 -2 2 421.40 428.47 14.98 o -4 -2 2 566.54 544.02 16.41 o -3 -2 2 1620.82 1630.00 37.95 o -2 -2 2 591.38 621.31 16.13 o -1 -2 2 206.03 218.31 4.72 o 0 -2 2 1491.85 1512.64 32.32 o 1 -2 2 1161.55 1286.12 19.27 o 2 -2 2 2740.53 2773.24 63.74 o 3 -2 2 151.40 170.32 4.16 o 4 -2 2 2049.28 1993.18 30.26 o 5 -2 2 93.56 95.55 3.98 o 6 -2 2 86.89 92.24 4.36 o 7 -2 2 12.17 12.14 3.59 o 8 -2 2 248.66 258.39 11.44 o -8 -1 2 69.31 78.82 6.24 o -7 -1 2 2.91 2.60 5.00 o -6 -1 2 344.94 338.26 13.62 o -5 -1 2 29.69 31.60 4.87 o -4 -1 2 274.21 249.32 9.56 o -3 -1 2 1125.07 1066.80 26.00 o -2 -1 2 269.73 269.82 8.35 o -1 -1 2 4517.51 4478.99 63.92 o 0 -1 2 1804.11 1720.22 25.17 o 1 -1 2 3668.65 3771.70 55.13 o 2 -1 2 1260.64 1499.28 25.14 o 3 -1 2 110.17 94.16 2.83 o 4 -1 2 791.09 870.16 14.55 o 5 -1 2 46.12 43.26 3.62 o 6 -1 2 708.93 694.15 13.40 o 7 -1 2 14.04 17.43 4.38 o 8 -1 2 53.64 46.05 6.47 o -8 0 2 111.02 111.78 6.38 o -7 0 2 178.51 190.23 7.02 o -6 0 2 242.88 243.67 11.14 o -5 0 2 153.99 159.32 8.25 o -4 0 2 3282.78 3286.15 72.19 o -3 0 2 503.71 447.47 12.87 o -2 0 2 3083.94 2800.10 60.10 o -1 0 2 524.68 547.10 7.14 o 0 0 2 3419.22 2908.55 61.20 o 1 0 2 705.09 665.81 14.12 o 2 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