#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/20/2222011.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_2222011_Fobs loop_ _publ_author_name 'Lu, Hui-Juan' 'Wang, Fang-Ming' _publ_section_title ; Triaqua(2,2'-bipyridine N,N'-dioxide-\k^2^O,O')(5-nitrobenzene-1,3-dicarboxylato-\kO^1^)zinc(II) ; _journal_coeditor_code GK2207 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m660 _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 87.217 _cell_angle_beta 88.436 _cell_angle_gamma 87.006 _cell_length_a 8.3040 _cell_length_b 10.7036 _cell_length_c 11.6546 _exptl_crystal_F_000 528.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file gk2207Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 071126am in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 166.03 _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 7066.41 2084.57 2571.68 o 2 0 0 359.03 412.57 21.10 o 3 0 0 90.69 83.91 22.20 o 4 0 0 120.99 152.73 20.12 o 5 0 0 708.52 729.14 42.54 o 6 0 0 562.54 596.98 27.51 o 7 0 0 1265.51 1396.65 44.73 o 8 0 0 10.88 15.38 11.70 o 9 0 0 35.22 27.89 23.07 o -9 1 0 118.04 131.73 37.75 o -8 1 0 2.47 3.43 14.53 o -7 1 0 134.64 153.84 28.77 o -6 1 0 181.28 180.37 30.92 o -5 1 0 11.82 24.10 9.65 o -4 1 0 2.31 0.55 5.22 o -3 1 0 4625.86 4814.35 194.57 o -2 1 0 25307.13 25496.07 1947.02 o -1 1 0 5.91 6.84 1.76 o 0 1 0 1696.47 1937.27 22.07 o 1 1 0 231.06 215.31 9.45 o 2 1 0 4604.14 5797.26 61.67 o 3 1 0 2088.51 2228.67 36.95 o 4 1 0 269.20 291.62 15.95 o 5 1 0 269.78 322.20 20.61 o 6 1 0 354.74 327.23 21.37 o 7 1 0 101.74 82.54 14.63 o 8 1 0 1.86 2.40 9.47 o 9 1 0 541.34 601.04 65.65 o -9 2 0 1.54 13.36 23.07 o -8 2 0 0.91 13.07 16.43 o -7 2 0 640.06 665.76 83.76 o -6 2 0 127.96 79.75 15.69 o -5 2 0 86.61 67.36 13.22 o -4 2 0 950.64 779.63 49.25 o -3 2 0 55.99 38.45 6.34 o -2 2 0 592.16 684.11 25.41 o -1 2 0 3925.99 3838.46 461.53 o 0 2 0 5631.82 6332.31 43.38 o 1 2 0 409.74 436.42 15.97 o 2 2 0 7.36 4.39 4.62 o 3 2 0 595.67 520.81 24.28 o 4 2 0 139.68 119.23 13.10 o 5 2 0 296.39 273.58 18.42 o 6 2 0 1379.89 1384.82 43.15 o 7 2 0 934.11 917.98 38.21 o 8 2 0 33.78 87.17 22.89 o 9 2 0 183.56 174.81 46.81 o -9 3 0 170.27 166.78 44.98 o -8 3 0 209.42 210.89 44.40 o -7 3 0 173.26 231.48 28.21 o -6 3 0 168.30 183.40 18.59 o -5 3 0 1086.94 1007.54 32.20 o -4 3 0 1228.80 1246.00 56.93 o -3 3 0 470.00 501.52 36.90 o -2 3 0 10.91 20.84 4.10 o -1 3 0 4071.40 4481.87 136.88 o 0 3 0 55.26 60.55 5.93 o 1 3 0 5953.73 6680.11 213.84 o 2 3 0 222.82 253.52 16.89 o 3 3 0 166.60 156.26 16.42 o 4 3 0 764.42 743.22 34.65 o 5 3 0 1454.35 1385.20 51.04 o 6 3 0 1027.02 985.15 47.02 o 7 3 0 120.22 126.40 22.83 o 8 3 0 9.10 19.99 14.14 o 9 3 0 14.00 39.07 27.24 o -9 4 0 46.18 37.53 29.79 o -8 4 0 15.99 6.13 23.73 o -7 4 0 279.13 256.09 46.95 o -6 4 0 399.84 452.70 32.78 o -5 4 0 489.81 518.27 26.03 o -4 4 0 563.60 510.04 22.33 o -3 4 0 194.38 210.56 13.35 o -2 4 0 489.12 511.95 14.04 o -1 4 0 479.36 456.61 13.14 o 0 4 0 539.47 561.58 17.26 o 1 4 0 3.49 11.29 5.83 o 2 4 0 31.32 46.46 10.57 o 3 4 0 440.93 455.61 26.59 o 4 4 0 434.08 400.76 27.54 o 5 4 0 5.51 0.00 9.09 o 6 4 0 3.15 0.67 10.03 o 7 4 0 145.28 109.93 22.40 o 8 4 0 16.46 26.89 15.44 o 9 4 0 27.69 1.37 19.79 o -8 5 0 4.87 13.66 21.32 o -7 5 0 1.73 5.18 16.58 o -6 5 0 20.19 28.68 22.67 o -5 5 0 17.89 18.72 11.14 o -4 5 0 321.82 284.67 38.74 o -3 5 0 1777.09 1900.46 35.68 o -2 5 0 1158.39 525.99 611.37 o -1 5 0 3161.63 3484.71 41.28 o 0 5 0 500.29 527.40 20.54 o 1 5 0 471.98 474.89 23.51 o 2 5 0 3635.02 4021.91 73.59 o 3 5 0 752.94 695.47 47.43 o 4 5 0 652.66 701.44 70.65 o 5 5 0 262.41 280.92 28.89 o 6 5 0 408.36 359.44 32.94 o 7 5 0 316.15 278.97 34.56 o 8 5 0 69.69 93.63 24.52 o 9 5 0 94.59 100.97 27.29 o -8 6 0 101.63 122.31 40.75 o -7 6 0 90.00 86.53 33.37 o -6 6 0 137.44 165.63 27.75 o -5 6 0 535.78 442.67 62.00 o -4 6 0 1258.38 1178.60 119.24 o -3 6 0 2555.40 2338.72 100.30 o -2 6 0 974.06 608.11 457.34 o -1 6 0 254.97 254.16 13.00 o 0 6 0 1988.43 1940.10 39.10 o 1 6 0 966.22 958.29 35.83 o 2 6 0 2135.97 2191.73 62.10 o 3 6 0 1482.08 1369.65 50.42 o 4 6 0 1297.91 1042.50 53.63 o 5 6 0 775.09 710.67 42.11 o 6 6 0 131.23 105.88 21.34 o 7 6 0 348.63 348.52 38.74 o 8 6 0 25.62 21.25 15.76 o -7 7 0 26.47 53.60 27.97 o -6 7 0 113.35 94.13 31.84 o -5 7 0 9.87 22.13 13.30 o -4 7 0 5.13 12.10 9.93 o -3 7 0 45.47 50.90 14.51 o -2 7 0 0.62 5.26 8.17 o -1 7 0 1.35 0.00 7.17 o 0 7 0 147.06 154.40 14.56 o 1 7 0 188.27 178.09 19.79 o 2 7 0 129.63 148.29 20.68 o 3 7 0 11.97 23.30 12.26 o 4 7 0 0.35 3.06 9.12 o 5 7 0 24.83 29.87 13.06 o 6 7 0 62.16 59.33 18.51 o 7 7 0 144.03 142.02 27.93 o 8 7 0 25.69 27.56 16.43 o -7 8 0 2.83 0.44 19.13 o -6 8 0 0.50 18.40 20.88 o -5 8 0 14.57 15.99 14.58 o -4 8 0 589.71 604.19 40.49 o -3 8 0 442.72 230.45 192.16 o -2 8 0 1124.51 1091.82 50.90 o -1 8 0 4.17 0.00 9.07 o 0 8 0 58.45 56.85 15.45 o 1 8 0 302.26 321.91 26.17 o 2 8 0 247.58 258.63 26.84 o 3 8 0 663.11 604.84 37.80 o 4 8 0 98.66 100.49 21.67 o 5 8 0 424.13 447.13 37.23 o 6 8 0 312.06 266.50 35.61 o 7 8 0 196.65 192.22 32.36 o -6 9 0 106.95 175.40 45.86 o -5 9 0 153.11 169.02 29.09 o -4 9 0 1072.29 884.88 60.50 o -3 9 0 436.95 159.90 238.74 o -2 9 0 404.28 450.85 36.05 o -1 9 0 51.90 70.47 18.35 o 0 9 0 7.61 12.38 12.08 o 1 9 0 3.46 25.41 17.96 o 2 9 0 203.29 239.00 44.32 o 3 9 0 633.85 614.03 41.40 o 4 9 0 336.66 307.76 34.38 o 5 9 0 13.76 38.89 17.09 o 6 9 0 220.31 185.51 31.16 o 7 9 0 46.23 47.87 17.43 o -5 10 0 2.45 0.00 18.33 o -4 10 0 0.72 1.06 11.61 o -3 10 0 55.46 32.90 14.81 o -2 10 0 0.31 9.07 14.43 o -1 10 0 44.06 58.28 19.19 o 0 10 0 20.97 39.20 15.77 o 1 10 0 41.76 53.38 24.83 o 2 10 0 141.74 123.77 36.07 o 3 10 0 0.16 1.61 19.06 o 4 10 0 69.94 62.41 19.22 o 5 10 0 140.68 115.68 37.50 o 6 10 0 14.07 43.09 18.21 o -4 11 0 64.47 94.10 25.31 o -3 11 0 356.62 370.44 42.44 o -2 11 0 406.18 420.75 44.24 o -1 11 0 221.59 279.12 37.83 o 0 11 0 44.51 43.74 27.31 o 1 11 0 602.27 591.91 65.87 o 2 11 0 551.06 530.50 64.33 o 3 11 0 562.83 540.00 66.08 o 4 11 0 324.44 312.75 58.49 o 5 11 0 119.49 105.88 36.66 o -2 12 0 133.56 154.54 29.83 o -1 12 0 382.13 499.32 50.73 o 0 12 0 2.12 0.00 23.81 o 1 12 0 423.16 452.30 68.20 o 2 12 0 155.45 170.36 48.12 o 3 12 0 210.08 296.40 62.07 o -3 -12 1 286.76 319.11 65.35 o -2 -12 1 380.33 382.12 67.40 o -1 -12 1 1016.18 832.52 83.17 o 0 -12 1 135.71 121.36 41.33 o 1 -12 1 29.21 44.32 28.62 o 2 -12 1 271.39 257.80 39.32 o -4 -11 1 322.46 292.01 55.64 o -3 -11 1 303.76 324.22 57.54 o -2 -11 1 202.47 199.57 48.19 o -1 -11 1 57.27 102.67 35.63 o 0 -11 1 294.72 311.36 56.23 o 1 -11 1 304.98 266.97 37.41 o 2 -11 1 15.18 0.00 12.53 o 3 -11 1 22.27 37.49 17.90 o 4 -11 1 0.17 10.41 14.37 o -6 -10 1 0.54 0.00 12.81 o -5 -10 1 6.41 5.60 13.92 o -4 -10 1 4.47 7.06 13.27 o -3 -10 1 143.12 168.39 40.31 o -2 -10 1 666.81 630.47 65.87 o -1 -10 1 993.48 947.68 77.04 o 0 -10 1 246.30 264.19 48.49 o 1 -10 1 798.94 730.99 48.51 o 2 -10 1 541.41 528.84 42.22 o 3 -10 1 352.18 359.70 40.26 o 4 -10 1 141.45 171.47 30.53 o 5 -10 1 125.80 140.74 28.24 o -7 -9 1 152.27 198.13 32.90 o -6 -9 1 25.30 84.61 23.21 o -5 -9 1 299.19 269.85 34.66 o -4 -9 1 183.40 181.37 34.47 o -3 -9 1 501.87 474.95 35.38 o -2 -9 1 705.21 676.18 63.89 o -1 -9 1 651.28 711.38 63.46 o 0 -9 1 112.18 127.06 24.31 o 1 -9 1 43.32 85.07 19.95 o 2 -9 1 352.48 394.08 51.55 o 3 -9 1 347.74 350.31 36.85 o 4 -9 1 248.76 140.49 69.08 o 5 -9 1 57.86 81.19 21.81 o 6 -9 1 149.53 144.66 41.48 o -7 -8 1 106.79 166.89 29.94 o -6 -8 1 6.80 12.34 15.36 o -5 -8 1 42.53 25.55 14.82 o -4 -8 1 22.26 51.76 15.90 o -3 -8 1 82.46 91.89 19.90 o -2 -8 1 0.98 3.50 9.01 o -1 -8 1 95.37 97.34 28.84 o 0 -8 1 30.68 49.03 15.42 o 1 -8 1 0.87 1.72 9.05 o 2 -8 1 4.59 8.82 10.28 o 3 -8 1 8.74 11.92 11.28 o 4 -8 1 30.36 8.95 21.21 o 5 -8 1 29.38 54.85 19.48 o 6 -8 1 23.04 22.09 14.71 o 7 -8 1 58.91 35.34 25.92 o -8 -7 1 17.77 19.10 15.65 o -7 -7 1 127.05 157.34 29.34 o -6 -7 1 620.29 556.33 41.81 o -5 -7 1 160.29 198.38 28.01 o -4 -7 1 360.05 360.72 30.05 o -3 -7 1 415.12 433.67 30.54 o -2 -7 1 641.28 615.13 47.10 o -1 -7 1 736.86 739.96 57.50 o 0 -7 1 391.54 408.29 19.82 o 1 -7 1 621.33 547.05 60.68 o 2 -7 1 81.11 74.55 16.79 o 3 -7 1 424.50 415.25 46.95 o 4 -7 1 779.97 306.24 381.58 o 5 -7 1 95.14 140.87 24.09 o 6 -7 1 95.68 94.68 36.04 o 7 -7 1 33.63 0.00 22.05 o -8 -6 1 253.50 272.49 57.29 o -7 -6 1 253.47 269.10 40.23 o -6 -6 1 974.54 919.75 50.54 o -5 -6 1 1480.63 1401.29 58.26 o -4 -6 1 1557.19 1492.09 191.24 o -3 -6 1 1445.25 1370.94 79.41 o -2 -6 1 709.34 714.83 33.99 o -1 -6 1 1598.83 1482.26 43.84 o 0 -6 1 189.92 172.90 16.47 o 1 -6 1 1554.99 1525.81 76.02 o 2 -6 1 2119.79 2084.59 61.25 o 3 -6 1 103.33 115.14 18.69 o 4 -6 1 282.63 253.35 146.26 o 5 -6 1 61.54 36.25 14.33 o 6 -6 1 30.14 40.65 16.18 o 7 -6 1 69.88 106.83 33.96 o 8 -6 1 7.58 6.94 23.15 o -8 -5 1 95.83 111.69 25.37 o -7 -5 1 115.02 110.26 22.57 o -6 -5 1 9.11 5.76 10.25 o -5 -5 1 10.72 0.00 7.84 o -4 -5 1 2.52 5.43 8.36 o -3 -5 1 127.44 174.30 20.59 o -2 -5 1 1047.43 1145.82 51.70 o -1 -5 1 92.34 105.91 13.59 o 0 -5 1 567.52 625.14 20.06 o 1 -5 1 210.78 228.28 18.94 o 2 -5 1 42.46 45.58 11.48 o 3 -5 1 68.12 78.60 19.17 o 4 -5 1 246.37 266.82 46.22 o 5 -5 1 260.41 219.62 25.82 o 6 -5 1 221.19 244.00 51.33 o 7 -5 1 29.91 18.82 14.91 o 8 -5 1 5.78 0.00 22.20 o -9 -4 1 0.44 1.61 14.75 o -8 -4 1 6.90 24.15 15.79 o -7 -4 1 127.68 131.32 23.99 o -6 -4 1 854.27 937.83 46.68 o -5 -4 1 3536.98 3513.92 209.86 o -4 -4 1 690.97 660.31 38.77 o -3 -4 1 401.04 444.09 26.16 o -2 -4 1 108.28 130.96 15.27 o -1 -4 1 2862.61 2934.34 52.13 o 0 -4 1 6752.77 7075.55 107.48 o 1 -4 1 2000.62 2107.29 49.05 o 2 -4 1 4088.26 4333.93 73.38 o 3 -4 1 915.65 859.09 305.33 o 4 -4 1 1262.30 1437.51 118.57 o 5 -4 1 1498.00 1397.72 143.23 o 6 -4 1 404.96 440.35 46.37 o 7 -4 1 354.83 284.47 31.62 o 8 -4 1 262.07 315.38 54.62 o 9 -4 1 122.42 130.05 41.40 o -9 -3 1 27.54 17.38 22.05 o -8 -3 1 242.33 347.15 48.27 o -7 -3 1 369.62 346.10 33.68 o -6 -3 1 704.84 643.72 38.57 o -5 -3 1 176.68 161.01 21.12 o -4 -3 1 114.12 92.14 15.62 o -3 -3 1 19.89 21.68 10.37 o -2 -3 1 547.02 445.17 21.80 o -1 -3 1 342.29 318.37 16.20 o 0 -3 1 4712.44 5330.70 46.35 o 1 -3 1 1394.21 1630.40 49.07 o 2 -3 1 4.98 14.09 6.23 o 3 -3 1 146.62 81.97 97.27 o 4 -3 1 392.21 523.78 62.69 o 5 -3 1 1172.53 1285.50 47.67 o 6 -3 1 1480.18 1297.81 59.19 o 7 -3 1 241.83 238.52 29.26 o 8 -3 1 6.02 0.00 17.74 o 9 -3 1 99.51 79.81 37.02 o -9 -2 1 123.96 88.65 30.96 o -8 -2 1 83.03 77.04 30.23 o -7 -2 1 83.47 53.61 16.39 o -6 -2 1 8.17 7.30 10.25 o -5 -2 1 1.17 0.00 7.55 o -4 -2 1 383.81 430.89 24.76 o -3 -2 1 568.42 592.82 25.48 o -2 -2 1 378.52 379.16 18.07 o -1 -2 1 3246.15 3614.32 46.33 o 0 -2 1 2214.74 2629.35 37.18 o 1 -2 1 1152.70 1174.79 27.45 o 2 -2 1 473.45 517.33 14.98 o 3 -2 1 1669.18 1271.05 608.02 o 4 -2 1 797.47 898.77 47.14 o 5 -2 1 76.67 106.56 13.09 o 6 -2 1 486.87 473.52 25.07 o 7 -2 1 388.33 463.50 33.96 o 8 -2 1 219.53 315.68 33.79 o 9 -2 1 51.73 83.24 33.74 o -9 -1 1 48.08 83.24 30.89 o -8 -1 1 11.93 3.65 17.45 o -7 -1 1 390.88 408.13 25.25 o -6 -1 1 1166.94 1088.34 36.13 o -5 -1 1 2440.96 2463.34 48.61 o -4 -1 1 1823.14 1706.44 35.97 o -3 -1 1 1636.08 1530.19 29.59 o -2 -1 1 3022.69 3092.19 68.57 o -1 -1 1 5047.74 5556.05 94.64 o 0 -1 1 10213.84 11789.07 72.99 o 1 -1 1 1745.78 1623.21 155.06 o 2 -1 1 8520.62 10294.23 529.87 o 3 -1 1 427.29 232.31 235.06 o 4 -1 1 2017.49 1510.08 597.87 o 5 -1 1 4404.46 4680.21 170.98 o 6 -1 1 1637.47 1834.71 88.65 o 7 -1 1 271.35 338.53 29.87 o 8 -1 1 32.79 52.70 17.21 o 9 -1 1 8.20 0.00 16.80 o -9 0 1 332.96 426.08 60.90 o -8 0 1 14.09 25.56 18.84 o -7 0 1 948.07 943.75 35.94 o -6 0 1 464.12 427.55 22.76 o -5 0 1 1516.98 1435.72 42.13 o -4 0 1 1384.32 1514.59 34.71 o -3 0 1 1367.90 1376.89 47.28 o -2 0 1 6807.65 7655.94 113.38 o -1 0 1 8.39 17.56 2.47 o 0 0 1 1079.97 943.37 18.91 o 1 0 1 2716.46 1081.42 1344.70 o 2 0 1 8542.13 4484.89 4476.64 o 3 0 1 567.24 266.80 320.49 o 4 0 1 142.12 2.76 4.35 o 5 0 1 107.64 22.56 34.65 o 6 0 1 151.12 69.42 79.27 o 7 0 1 17.18 12.05 19.13 o 8 0 1 67.41 52.25 24.72 o 9 0 1 48.61 0.37 20.30 o -9 1 1 74.58 123.11 35.85 o -8 1 1 143.35 214.25 41.33 o -7 1 1 17.73 34.90 18.40 o -6 1 1 2.42 1.12 7.95 o -5 1 1 7.43 26.06 8.72 o -4 1 1 46.29 33.44 8.78 o -3 1 1 136.52 135.42 11.06 o -2 1 1 1670.22 1881.92 83.50 o -1 1 1 832.16 901.16 28.04 o 0 1 1 395.91 428.00 10.85 o 1 1 1 219.43 209.05 8.33 o 2 1 1 8402.82 8069.91 105.15 o 3 1 1 3534.05 3734.33 87.41 o 4 1 1 876.28 812.20 26.79 o 5 1 1 1587.03 1566.51 54.12 o 6 1 1 461.41 538.21 27.39 o 7 1 1 685.03 701.85 33.29 o 8 1 1 16.11 12.56 10.16 o 9 1 1 214.39 217.25 26.66 o -8 2 1 85.98 101.06 28.11 o -7 2 1 455.37 401.84 42.43 o -6 2 1 7.95 9.66 9.29 o -5 2 1 218.34 120.82 17.82 o -4 2 1 2256.36 2240.70 153.16 o -3 2 1 1360.91 1290.46 130.31 o -2 2 1 508.37 491.61 22.09 o -1 2 1 3198.98 3444.95 254.33 o 0 2 1 27567.42 21861.30 8991.94 o 1 2 1 31.16 29.42 5.90 o 2 2 1 3331.28 3654.56 83.19 o 3 2 1 1867.46 1799.92 36.79 o 4 2 1 1345.41 1363.18 36.01 o 5 2 1 935.08 799.50 30.86 o 6 2 1 580.58 506.40 27.27 o 7 2 1 1143.73 1205.69 44.43 o 8 2 1 5.15 12.61 9.95 o 9 2 1 150.03 179.55 25.33 o -9 3 1 45.98 30.74 26.14 o -8 3 1 28.04 34.39 24.61 o -7 3 1 99.44 71.59 17.80 o -6 3 1 669.80 670.98 29.48 o -5 3 1 31.58 49.78 10.17 o -4 3 1 46.30 35.98 7.75 o -3 3 1 2270.17 2302.66 122.06 o -2 3 1 14.29 12.32 4.14 o -1 3 1 798.86 845.32 18.77 o 0 3 1 1350.28 1477.84 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