#------------------------------------------------------------------------------ #$Date: 2009-05-05 17:46:52 +0300 (Tue, 05 May 2009) $ #$Revision: 697 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2016912.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_2016912_Fobs loop_ _publ_author_name 'Wang, Feng-Qin' 'Lu, Fan-Li' 'Wei, Bin' 'Zhao, Yong-Nan' _publ_section_title ; Poly[[di-\m-aqua-tetraaquadi-\m-hydroxido-bis(\m~3~-3-nitrophthalato)tricopper(II)] dihydrate] ; _journal_coeditor_code BG3085 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m42 _journal_page_last m44 _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 74.810 _cell_angle_beta 84.376 _cell_angle_gamma 74.770 _cell_length_a 7.2192 _cell_length_b 8.3899 _cell_length_c 11.1911 _exptl_crystal_F_000 397.00 _reflns_d_resolution_high 0.8404 _[local]_cod_data_source_file bg3085Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' R80511G in P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 130.57 _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 3172.20 4059.83 233.70 o 2 0 0 1334.81 1498.72 30.46 o 3 0 0 14.30 27.42 4.59 o 4 0 0 29.30 33.00 3.11 o 5 0 0 2.10 1.84 3.66 o 6 0 0 21.84 20.30 7.66 o 7 0 0 100.30 130.48 86.33 o 8 0 0 182.11 143.25 80.15 o -8 1 0 514.06 570.50 100.21 o -7 1 0 558.55 533.74 81.60 o -6 1 0 1486.39 1466.57 70.59 o -5 1 0 66.66 78.70 7.56 o -4 1 0 410.72 443.75 15.78 o -3 1 0 495.91 597.40 11.05 o -2 1 0 226.58 346.25 21.19 o -1 1 0 948.11 876.10 20.78 o 0 1 0 20.93 23.18 2.60 o 1 1 0 4818.35 5231.99 425.74 o 2 1 0 738.14 672.41 45.01 o 3 1 0 968.54 988.62 21.80 o 4 1 0 2285.43 2048.09 73.70 o 5 1 0 654.86 646.12 37.00 o 6 1 0 174.75 194.34 39.86 o 7 1 0 313.00 272.29 20.86 o 8 1 0 508.88 479.41 102.92 o -7 2 0 193.45 107.00 56.96 o -6 2 0 168.58 185.46 11.62 o -5 2 0 365.35 384.11 33.56 o -4 2 0 2142.92 2471.65 86.22 o -3 2 0 3093.88 3048.10 52.85 o 0 2 0 1623.94 1548.14 31.37 o 1 2 0 347.59 358.00 47.28 o 3 2 0 0.54 4.22 2.16 o 4 2 0 260.39 262.61 1.77 o 5 2 0 776.22 754.87 33.35 o 6 2 0 759.37 860.55 59.86 o 7 2 0 670.81 647.45 39.43 o 8 2 0 430.59 487.06 48.53 o -7 3 0 348.00 348.10 10.10 o -6 3 0 122.30 99.58 13.40 o -5 3 0 564.92 549.92 26.08 o -4 3 0 780.74 825.02 22.63 o -3 3 0 2.86 2.30 2.65 o -2 3 0 470.65 582.85 46.01 o -1 3 0 4461.98 4997.74 134.54 o 0 3 0 854.97 725.36 24.60 o 1 3 0 2857.65 2828.39 93.90 o 2 3 0 6369.38 6066.42 160.09 o 3 3 0 99.98 109.18 12.19 o 4 3 0 26.07 24.47 11.29 o 5 3 0 1985.22 2208.31 254.13 o 6 3 0 77.34 122.14 48.08 o 7 3 0 172.40 208.01 74.90 o 8 3 0 428.33 437.32 45.14 o -6 4 0 1321.40 1276.94 56.69 o -5 4 0 2313.85 2286.36 90.12 o -4 4 0 505.90 485.35 9.84 o -3 4 0 5.79 8.13 4.15 o -2 4 0 12.49 12.86 6.01 o -1 4 0 13.41 6.80 6.88 o 0 4 0 763.99 842.40 48.28 o 1 4 0 463.00 446.70 14.03 o 2 4 0 1568.33 1526.86 92.92 o 3 4 0 3852.42 4147.46 215.05 o 4 4 0 3564.41 3510.52 120.69 o 5 4 0 1478.74 1312.81 58.23 o 6 4 0 514.36 560.23 53.53 o 7 4 0 43.28 50.93 22.54 o 8 4 0 89.88 98.43 18.86 o -5 5 0 5.24 2.51 4.00 o -4 5 0 827.77 776.65 35.05 o -3 5 0 1141.84 1248.18 94.27 o -2 5 0 1286.64 1328.92 32.17 o -1 5 0 4581.76 4512.54 154.98 o 0 5 0 1058.75 1141.49 71.09 o 1 5 0 237.67 222.73 6.90 o 2 5 0 1344.40 1389.91 53.29 o 3 5 0 49.80 44.97 18.56 o 4 5 0 43.43 39.10 10.19 o 5 5 0 593.72 601.91 61.57 o 6 5 0 358.52 320.36 48.08 o 7 5 0 1621.02 1844.64 118.21 o 8 5 0 265.47 302.69 25.33 o -5 6 0 1.66 -0.25 3.61 o -4 6 0 64.28 46.84 19.86 o -3 6 0 43.20 41.35 26.41 o -2 6 0 159.44 171.88 20.92 o -1 6 0 490.95 486.59 18.78 o 0 6 0 1129.61 1128.95 29.11 o 1 6 0 4279.45 4156.77 144.14 o 2 6 0 665.04 609.10 19.65 o 3 6 0 465.96 382.16 37.59 o 4 6 0 28.37 23.53 16.04 o 5 6 0 84.28 77.43 40.17 o 6 6 0 265.39 203.34 29.47 o 7 6 0 141.09 118.90 27.96 o -4 7 0 376.32 394.24 39.02 o -3 7 0 384.99 389.49 14.63 o -2 7 0 231.81 245.46 11.86 o -1 7 0 594.33 636.13 41.90 o 0 7 0 541.91 612.05 54.61 o 1 7 0 144.11 153.82 7.70 o 2 7 0 146.19 151.23 7.45 o 3 7 0 1871.81 1507.09 97.90 o 4 7 0 985.70 862.45 55.74 o 5 7 0 282.76 317.63 47.66 o 6 7 0 409.18 397.47 49.72 o 7 7 0 99.27 87.92 24.55 o -2 8 0 828.23 953.64 90.35 o -1 8 0 42.94 54.04 7.98 o 0 8 0 650.36 716.10 65.76 o 1 8 0 107.60 103.66 18.66 o 2 8 0 1.93 1.35 8.65 o 3 8 0 400.09 396.60 21.50 o 4 8 0 49.33 40.73 36.79 o 5 8 0 142.11 198.19 59.37 o 6 8 0 222.84 186.31 34.29 o 0 9 0 148.43 167.18 22.26 o 1 9 0 1121.11 1133.40 80.86 o 2 9 0 1110.53 1125.74 78.19 o 3 9 0 1060.59 1132.45 79.80 o 4 9 0 50.40 43.24 12.77 o -4 -9 1 1827.95 1642.40 165.88 o -3 -9 1 394.12 384.82 25.82 o -2 -9 1 1148.10 1088.95 87.50 o -1 -9 1 53.98 45.77 11.55 o 0 -9 1 44.02 39.68 6.49 o -6 -8 1 43.68 29.61 35.98 o -5 -8 1 294.83 208.38 40.08 o -4 -8 1 4.13 6.30 9.62 o -3 -8 1 13.63 19.37 10.86 o -2 -8 1 150.98 135.07 8.66 o -1 -8 1 1294.23 1326.79 147.64 o 0 -8 1 2100.86 2186.17 149.66 o 1 -8 1 465.20 508.92 36.55 o 2 -8 1 207.62 226.50 13.88 o -6 -7 1 1149.42 1013.11 83.88 o -5 -7 1 909.02 758.81 59.08 o -4 -7 1 445.49 377.67 33.83 o -3 -7 1 148.42 136.25 12.24 o -2 -7 1 159.40 138.92 13.92 o -1 -7 1 10.43 10.66 7.87 o 0 -7 1 54.58 62.80 16.73 o 1 -7 1 386.83 438.51 22.98 o 2 -7 1 641.27 681.09 41.88 o 3 -7 1 1041.58 1175.34 66.86 o -7 -6 1 613.34 495.82 54.02 o -6 -6 1 152.52 154.40 31.14 o -5 -6 1 991.79 831.75 78.74 o -4 -6 1 312.65 268.77 38.66 o -3 -6 1 1347.51 1225.97 69.48 o -2 -6 1 589.41 532.58 16.41 o -1 -6 1 1430.72 1275.01 32.70 o 0 -6 1 14.40 3.69 8.36 o 1 -6 1 565.53 583.52 32.85 o 2 -6 1 752.46 877.67 72.74 o 3 -6 1 341.85 341.69 21.84 o 4 -6 1 124.85 130.56 11.43 o 5 -6 1 13.99 10.94 9.31 o -8 -5 1 509.76 581.86 64.68 o -7 -5 1 378.55 388.53 27.82 o -6 -5 1 65.58 79.84 42.12 o -5 -5 1 2.63 0.65 6.40 o -4 -5 1 12.29 7.40 4.25 o -3 -5 1 1.03 2.38 4.51 o -2 -5 1 5.35 7.67 4.13 o -1 -5 1 1109.38 956.72 51.33 o 0 -5 1 3097.22 2565.27 264.74 o 1 -5 1 3890.24 3510.13 297.65 o 2 -5 1 2232.00 2295.57 122.64 o 3 -5 1 1.31 2.96 3.02 o 4 -5 1 281.93 271.81 20.47 o 5 -5 1 0.90 4.50 5.23 o -8 -4 1 130.77 135.76 15.35 o -7 -4 1 169.43 194.68 24.90 o -6 -4 1 1610.84 1520.03 125.05 o -5 -4 1 2023.65 2200.09 119.48 o -4 -4 1 311.99 299.29 5.15 o -3 -4 1 13.75 15.08 3.80 o -2 -4 1 84.64 80.63 9.38 o -1 -4 1 111.08 78.66 10.19 o 0 -4 1 105.11 122.37 14.27 o 1 -4 1 182.33 151.76 17.95 o 2 -4 1 378.57 338.51 10.48 o 3 -4 1 1459.09 1615.03 44.88 o 4 -4 1 1107.57 1148.30 92.72 o 5 -4 1 1451.01 1363.78 56.75 o 6 -4 1 380.97 346.88 38.46 o -8 -3 1 248.05 225.28 19.04 o -7 -3 1 129.03 99.84 16.10 o -6 -3 1 592.81 618.07 55.80 o -5 -3 1 19.57 21.02 9.55 o -4 -3 1 1369.79 1538.52 54.88 o -3 -3 1 7861.87 7262.94 70.84 o -2 -3 1 7109.50 7592.45 84.47 o -1 -3 1 7405.79 7539.75 74.33 o 0 -3 1 1019.98 1154.94 91.84 o 1 -3 1 346.56 395.72 34.76 o 2 -3 1 5.37 3.68 3.16 o 3 -3 1 151.80 156.68 6.65 o 4 -3 1 207.72 210.18 7.84 o 5 -3 1 854.33 1000.08 59.65 o 6 -3 1 1055.19 1036.45 90.52 o 7 -3 1 1075.35 1138.47 82.20 o -8 -2 1 620.16 642.66 123.86 o -7 -2 1 656.65 652.27 88.99 o -6 -2 1 79.42 80.92 34.00 o -5 -2 1 226.90 267.94 11.81 o -4 -2 1 1717.34 1826.82 57.66 o -3 -2 1 351.81 238.45 23.06 o -2 -2 1 12.15 9.99 4.57 o 0 -2 1 149.95 181.65 21.73 o 1 -2 1 5757.58 8020.45 51.43 o 3 -2 1 2560.24 2610.22 122.70 o 4 -2 1 42.17 43.53 5.16 o 5 -2 1 149.73 154.09 6.25 o 6 -2 1 400.11 429.18 23.41 o 7 -2 1 139.58 120.41 34.86 o -8 -1 1 22.39 24.09 16.47 o -7 -1 1 344.74 315.32 23.43 o -6 -1 1 1245.32 1299.62 144.93 o -5 -1 1 1733.14 1543.99 78.77 o -4 -1 1 2370.40 2321.24 127.35 o -3 -1 1 42.59 52.76 9.00 o -2 -1 1 568.92 482.76 16.44 o -1 -1 1 5412.18 6219.20 144.13 o 0 -1 1 270.43 296.89 20.79 o 4 -1 1 875.53 955.60 30.75 o 5 -1 1 359.52 431.87 9.81 o 6 -1 1 516.80 523.32 14.76 o 7 -1 1 106.06 70.11 108.72 o -8 0 1 425.65 494.59 144.46 o -7 0 1 1336.39 1290.54 83.78 o -6 0 1 28.54 30.11 6.98 o -5 0 1 131.47 139.51 4.83 o -4 0 1 364.94 314.39 21.25 o -3 0 1 20.24 24.38 5.59 o -2 0 1 1353.99 1466.21 45.51 o -1 0 1 5305.92 3984.79 103.76 o 2 0 1 31.13 18.71 3.54 o 3 0 1 2054.72 2445.35 119.81 o 4 0 1 467.31 562.52 34.01 o 5 0 1 23.72 17.53 4.49 o 6 0 1 384.44 358.85 27.43 o 7 0 1 581.85 600.41 78.53 o 8 0 1 641.12 853.67 152.11 o -7 1 1 1057.24 977.55 98.13 o -6 1 1 582.86 551.00 25.18 o -5 1 1 68.51 67.27 9.03 o -4 1 1 111.53 107.25 4.46 o -3 1 1 845.05 852.90 18.86 o -2 1 1 889.08 947.03 61.77 o -1 1 1 45.68 97.75 11.28 o 0 1 1 1162.13 1174.09 30.31 o 2 1 1 17047.89 19606.96 127.52 o 3 1 1 5819.89 6728.19 78.27 o 4 1 1 241.79 235.88 20.63 o 5 1 1 14.94 21.68 7.80 o 6 1 1 31.98 40.33 22.18 o 7 1 1 21.38 18.14 9.41 o 8 1 1 84.40 112.39 84.29 o -7 2 1 77.61 73.05 10.34 o -6 2 1 42.86 38.13 6.95 o -5 2 1 2234.22 2265.08 124.35 o -4 2 1 2934.49 3060.09 106.25 o -3 2 1 3233.01 3081.75 80.89 o -2 2 1 418.84 425.75 13.22 o -1 2 1 43.29 28.86 17.78 o 0 2 1 57.03 72.43 12.96 o 1 2 1 2615.71 2601.79 85.45 o 3 2 1 354.32 385.31 27.17 o 4 2 1 6307.78 6718.45 726.51 o 5 2 1 3493.22 3287.15 161.76 o 6 2 1 1180.20 1200.43 129.94 o 7 2 1 44.97 64.61 28.57 o 8 2 1 5.08 11.46 26.42 o -7 3 1 0.28 0.78 2.29 o -6 3 1 123.23 99.90 8.68 o -5 3 1 722.51 628.97 40.68 o -4 3 1 0.67 0.90 2.69 o -3 3 1 1108.92 1058.46 37.72 o -1 3 1 464.78 737.80 34.49 o 0 3 1 1689.96 1557.79 36.86 o 1 3 1 1374.40 1212.45 28.83 o 2 3 1 2805.27 2831.65 185.78 o 3 3 1 4.07 16.73 6.31 o 4 3 1 2998.75 3538.59 361.65 o 5 3 1 983.30 1174.17 77.76 o 6 3 1 498.34 549.62 30.64 o 7 3 1 265.86 245.18 20.08 o 8 3 1 744.60 930.50 122.33 o -6 4 1 674.42 579.41 33.23 o -5 4 1 278.66 255.77 33.08 o -4 4 1 82.81 91.33 7.19 o -3 4 1 2017.05 2317.10 42.56 o -2 4 1 553.93 544.84 28.37 o -1 4 1 28.84 62.46 15.63 o 0 4 1 1472.28 1574.15 33.69 o 1 4 1 1622.83 1706.00 37.89 o 2 4 1 7056.98 6016.70 176.44 o 3 4 1 4250.53 3548.86 184.27 o 4 4 1 322.64 281.31 24.96 o 5 4 1 49.31 71.73 31.74 o 6 4 1 40.87 -1.88 47.93 o 7 4 1 2.09 14.50 28.88 o 8 4 1 51.24 33.17 61.29 o -6 5 1 258.60 254.73 9.98 o -5 5 1 761.86 696.36 40.16 o -4 5 1 721.45 766.60 45.10 o -3 5 1 944.68 977.10 56.02 o -2 5 1 507.19 491.53 12.27 o -1 5 1 139.96 146.92 8.00 o 0 5 1 1681.00 1776.63 84.18 o 1 5 1 128.08 143.21 5.56 o 2 5 1 768.75 737.75 31.98 o 3 5 1 211.83 193.93 26.01 o 4 5 1 1247.36 1166.82 55.17 o 5 5 1 1391.38 1261.89 120.35 o 6 5 1 1332.41 1198.32 107.80 o 7 5 1 433.62 361.70 38.77 o 8 5 1 192.51 159.48 18.80 o -4 6 1 18.49 16.69 11.22 o -3 6 1 769.22 763.10 61.92 o -2 6 1 776.93 705.97 69.62 o -1 6 1 4187.62 4585.58 584.33 o 0 6 1 2497.16 2414.39 76.17 o 1 6 1 1488.23 1467.29 36.75 o 2 6 1 351.89 375.41 42.30 o 3 6 1 5.89 8.37 6.67 o 4 6 1 26.81 24.24 1.94 o 5 6 1 116.55 82.27 34.70 o 6 6 1 307.31 276.69 43.35 o 7 6 1 143.24 121.21 28.92 o -4 7 1 24.83 21.94 14.65 o -3 7 1 85.60 89.84 10.14 o -2 7 1 57.58 63.59 6.39 o -1 7 1 203.08 183.67 16.33 o 0 7 1 36.28 34.21 13.41 o 1 7 1 563.48 537.44 21.98 o 2 7 1 1780.94 1740.72 101.18 o 3 7 1 1261.89 1189.78 73.68 o 4 7 1 663.58 603.63 42.47 o 5 7 1 62.88 35.19 40.65 o 6 7 1 51.58 62.11 38.14 o 7 7 1 83.76 73.41 31.31 o -3 8 1 1077.25 1166.07 109.27 o -2 8 1 253.45 305.26 15.27 o -1 8 1 50.33 44.85 17.11 o 0 8 1 151.26 156.30 15.25 o 1 8 1 7.69 15.87 11.23 o 2 8 1 105.70 113.68 22.03 o 3 8 1 18.07 17.53 5.10 o 4 8 1 16.69 10.80 9.41 o 5 8 1 1204.51 1102.66 90.96 o 6 8 1 949.69 1030.03 132.62 o -1 9 1 1023.88 1187.18 111.98 o 0 9 1 168.92 180.24 20.07 o 1 9 1 97.50 100.08 13.63 o 2 9 1 92.46 94.50 14.74 o 3 9 1 13.40 11.16 8.95 o 4 9 1 716.45 722.46 91.17 o 5 9 1 71.57 56.80 46.63 o -3 -9 2 462.87 451.90 34.86 o -2 -9 2 71.58 68.50 12.45 o -1 -9 2 162.44 163.00 9.22 o -5 -8 2 305.50 283.71 43.72 o -4 -8 2 5.56 1.51 25.98 o -3 -8 2 376.18 349.00 19.67 o -2 -8 2 2854.71 2758.74 62.32 o -1 -8 2 519.84 524.81 25.04 o 0 -8 2 656.57 647.59 31.78 o 1 -8 2 191.08 191.05 10.92 o 2 -8 2 23.18 24.74 15.72 o -6 -7 2 52.27 86.23 24.96 o -5 -7 2 5.44 27.06 35.70 o -4 -7 2 427.52 388.36 27.75 o -3 -7 2 46.78 45.57 4.68 o -2 -7 2 290.36 261.54 20.70 o -1 -7 2 35.31 30.74 12.46 o 0 -7 2 562.78 520.06 23.87 o 1 -7 2 988.10 995.07 55.23 o 2 -7 2 1841.37 1829.68 101.23 o 3 -7 2 863.62 907.20 85.35 o -7 -6 2 84.23 84.29 27.29 o -6 -6 2 226.61 207.56 30.59 o -5 -6 2 758.32 766.53 68.41 o -4 -6 2 2492.50 2327.43 131.69 o -3 -6 2 618.82 585.07 23.20 o -2 -6 2 644.23 603.42 22.93 o -1 -6 2 397.88 374.15 35.07 o 0 -6 2 273.55 235.73 8.61 o 1 -6 2 125.67 108.04 6.12 o 2 -6 2 46.11 50.86 6.55 o 3 -6 2 589.58 567.43 42.57 o 4 -6 2 1379.37 1560.01 144.84 o -7 -5 2 67.05 57.51 22.92 o -6 -5 2 157.17 186.48 32.51 o -5 -5 2 403.05 339.52 22.61 o -4 -5 2 2.10 2.19 11.39 o -3 -5 2 1199.43 1068.37 24.99 o -2 -5 2 1524.96 1416.33 37.55 o -1 -5 2 622.58 510.64 55.71 o 0 -5 2 3399.76 2925.77 57.37 o 1 -5 2 835.70 807.93 20.37 o 2 -5 2 276.07 257.24 22.95 o 3 -5 2 263.20 262.62 23.82 o 4 -5 2 217.18 235.56 12.14 o 5 -5 2 145.05 130.88 7.73 o -8 -4 2 247.87 267.32 25.53 o -7 -4 2 735.72 757.91 53.82 o -6 -4 2 727.74 779.85 70.27 o -5 -4 2 199.42 210.39 8.67 o -4 -4 2 56.83 50.59 12.11 o -3 -4 2 1131.44 1153.06 103.49 o -2 -4 2 1779.67 1670.06 58.69 o -1 -4 2 62.56 66.54 5.35 o 0 -4 2 559.12 527.80 28.32 o 1 -4 2 1639.33 1544.93 52.90 o 2 -4 2 981.39 930.87 19.42 o 3 -4 2 1485.72 1620.12 122.92 o 4 -4 2 371.28 381.26 35.16 o 5 -4 2 19.82 20.38 10.78 o 6 -4 2 114.38 112.83 15.76 o -8 -3 2 9.73 2.74 15.08 o -7 -3 2 63.40 75.92 16.69 o -6 -3 2 125.84 99.13 13.72 o -5 -3 2 598.10 662.11 23.73 o -4 -3 2 1129.45 1135.43 41.15 o -3 -3 2 8215.52 9422.86 446.12 o -2 -3 2 729.77 625.20 28.31 o -1 -3 2 0.30 5.67 5.15 o 0 -3 2 902.34 897.58 41.04 o 1 -3 2 1101.26 1091.01 43.02 o 2 -3 2 179.91 210.63 5.91 o 3 -3 2 22.29 29.06 12.51 o 4 -3 2 1065.60 1160.48 87.78 o 5 -3 2 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