#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2016232.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_2016232_Fobs loop_ _publ_author_name 'Wen, Yi-Hang' 'Feng, Xia' 'He, Yin-Hua' 'Lan, You-Zhao' 'Sun, Hong' _publ_section_title ; Poly[\m-aqua-\m~4~-naphthalene-1,8-dicarboxylato-zinc(II)] ; _journal_coeditor_code BG3055 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m504 _journal_page_last m506 _journal_volume 63 _journal_year 2007 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 98.966 _cell_angle_gamma 90.000 _cell_length_a 15.6925 _cell_length_b 7.0491 _cell_length_c 9.7522 _exptl_crystal_F_000 600.00 _reflns_d_resolution_high 0.7707 _[local]_cod_data_source_file bg3055Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' a in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 184.58 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' 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 2 0 0 8279.91 7682.29 98.72 o 3 0 0 20009.44 17593.65 219.90 o 4 0 0 457.11 343.84 19.27 o 5 0 0 3585.90 3389.52 48.98 o 6 0 0 54.36 121.37 7.27 o 7 0 0 9285.00 8743.76 70.62 o 8 0 0 34069.18 33252.78 243.42 o 9 0 0 13015.02 12621.07 100.53 o 10 0 0 13059.40 12814.46 117.72 o 11 0 0 11360.37 11146.20 99.93 o 12 0 0 4136.74 4123.41 64.18 o 13 0 0 2173.58 2310.15 34.07 o 14 0 0 4005.43 3735.14 47.63 o 15 0 0 1292.76 1404.80 55.05 o 16 0 0 344.04 474.02 34.37 o 17 0 0 2069.38 1967.81 72.21 o 18 0 0 1239.64 1208.11 56.90 o 19 0 0 2058.96 2163.14 80.56 o 20 0 0 681.54 627.10 46.59 o 1 1 0 0.71 1.67 1.53 o 2 1 0 1.47 2.16 0.93 o 3 1 0 0.03 -0.35 1.59 o 4 1 0 3.07 1.15 1.39 o 5 1 0 1.46 2.20 1.17 o 6 1 0 4.67 4.56 1.68 o 7 1 0 2.36 1.97 1.57 o 8 1 0 0.02 0.85 1.55 o 9 1 0 2.85 1.29 1.72 o 10 1 0 1.35 2.41 2.02 o 11 1 0 0.38 1.56 2.16 o 12 1 0 3.66 2.27 2.60 o 13 1 0 1.89 0.30 3.00 o 14 1 0 0.14 -2.14 3.26 o 15 1 0 1.58 2.10 4.91 o 16 1 0 4.08 2.23 5.91 o 17 1 0 1.94 5.80 6.72 o 18 1 0 1.97 -0.88 9.31 o 19 1 0 0.99 -8.05 13.97 o 0 2 0 508.78 513.77 9.15 o 1 2 0 1267.04 1330.90 12.68 o 2 2 0 787.12 854.43 12.76 o 3 2 0 25.52 10.75 2.25 o 4 2 0 153.02 121.20 3.94 o 5 2 0 33.67 32.98 2.54 o 6 2 0 1106.78 1130.41 12.96 o 7 2 0 785.48 779.07 12.06 o 8 2 0 619.46 637.51 10.26 o 9 2 0 1196.40 1189.98 17.62 o 10 2 0 311.09 308.57 8.12 o 11 2 0 190.56 169.40 9.17 o 12 2 0 39.86 36.92 4.76 o 13 2 0 20.24 11.63 4.51 o 14 2 0 15.26 16.39 6.50 o 15 2 0 54.58 40.38 9.83 o 16 2 0 344.42 307.53 21.57 o 17 2 0 225.88 219.86 20.33 o 18 2 0 322.60 288.34 23.24 o 19 2 0 290.62 328.55 25.32 o 1 3 0 0.46 -0.45 1.34 o 2 3 0 0.30 -1.31 1.31 o 3 3 0 1.91 -0.39 1.56 o 4 3 0 4.43 4.75 1.58 o 5 3 0 3.47 3.21 1.77 o 6 3 0 1.34 0.92 1.91 o 7 3 0 1.79 1.65 2.39 o 8 3 0 9.06 11.33 3.40 o 9 3 0 0.17 -2.07 2.90 o 10 3 0 16.66 16.76 4.30 o 11 3 0 9.66 7.29 4.20 o 12 3 0 0.74 0.31 3.84 o 13 3 0 5.54 7.71 4.97 o 14 3 0 1.49 10.58 6.21 o 15 3 0 1.37 0.35 6.18 o 16 3 0 2.80 6.16 8.18 o 17 3 0 1.33 5.29 9.08 o 18 3 0 10.02 13.66 10.83 o 19 3 0 3.82 6.53 16.23 o 0 4 0 3274.23 3168.00 63.05 o 1 4 0 3209.11 3148.48 25.80 o 2 4 0 4776.05 4700.43 38.56 o 3 4 0 2798.72 2487.39 22.20 o 4 4 0 8526.80 8695.37 66.76 o 5 4 0 13369.99 13724.24 99.83 o 6 4 0 6243.53 6251.96 52.55 o 7 4 0 5684.79 5733.11 49.97 o 8 4 0 2537.77 2492.71 28.40 o 9 4 0 3031.38 3033.50 36.63 o 10 4 0 1070.57 1014.15 21.71 o 11 4 0 70.88 81.88 7.46 o 12 4 0 2111.08 2111.93 34.21 o 13 4 0 3266.93 3235.10 54.69 o 14 4 0 2239.92 2236.33 44.68 o 15 4 0 2477.72 2486.74 55.36 o 16 4 0 1103.03 1124.58 32.30 o 17 4 0 1534.02 1493.54 48.74 o 18 4 0 262.84 243.31 24.32 o 1 5 0 0.10 2.13 2.99 o 2 5 0 0.06 -1.38 2.64 o 3 5 0 0.33 2.54 2.87 o 4 5 0 0.03 2.60 2.84 o 5 5 0 0.03 -1.87 2.81 o 6 5 0 0.05 0.58 3.03 o 7 5 0 0.12 -3.17 3.17 o 8 5 0 0.30 -1.27 3.36 o 9 5 0 0.69 2.13 3.86 o 10 5 0 0.04 0.84 4.24 o 11 5 0 1.02 -0.12 5.89 o 12 5 0 0.01 -0.51 5.17 o 13 5 0 0.42 4.29 7.13 o 14 5 0 0.02 -3.61 7.04 o 15 5 0 0.16 -0.47 7.71 o 16 5 0 0.08 -7.08 7.08 o 0 6 0 468.37 525.70 21.68 o 1 6 0 696.44 727.64 20.72 o 2 6 0 2064.99 2183.51 32.04 o 3 6 0 1683.57 1752.87 28.35 o 4 6 0 2788.16 2883.21 45.44 o 5 6 0 2029.02 2055.97 32.18 o 6 6 0 2873.57 2798.38 39.46 o 7 6 0 1002.27 1015.20 22.35 o 8 6 0 60.04 73.80 12.67 o 9 6 0 280.91 289.90 12.13 o 10 6 0 451.31 462.07 15.01 o 11 6 0 548.02 498.89 17.93 o 12 6 0 726.24 706.74 25.80 o 13 6 0 955.69 989.41 31.13 o 14 6 0 377.50 380.96 21.87 o 15 6 0 556.77 548.96 41.71 o 1 7 0 13.21 13.62 5.33 o 2 7 0 0.66 -5.63 5.63 o 3 7 0 2.07 4.07 6.01 o 4 7 0 0.37 3.30 6.17 o 5 7 0 0.41 -4.11 4.87 o 6 7 0 0.77 -4.05 5.12 o 7 7 0 2.92 2.15 5.51 o 8 7 0 0.94 5.13 6.06 o 9 7 0 2.55 5.95 6.35 o 10 7 0 0.25 -6.10 6.10 o 11 7 0 2.14 -7.20 7.20 o 12 7 0 2.48 -9.69 9.69 o 0 8 0 346.09 373.65 23.05 o 1 8 0 283.22 291.10 15.00 o 2 8 0 118.51 128.47 11.36 o 3 8 0 24.46 17.77 6.90 o 4 8 0 71.97 70.35 11.04 o 5 8 0 135.70 125.41 13.37 o 6 8 0 151.40 147.17 14.18 o 7 8 0 294.75 305.77 18.66 o 8 8 0 306.98 299.96 16.22 o 9 8 0 270.58 283.10 19.11 o 1 9 0 0.00 -3.39 6.53 o 2 9 0 0.17 -2.53 7.21 o 3 9 0 0.00 0.99 7.03 o -20 1 1 15.80 39.25 19.86 o -19 1 1 11.72 -3.37 13.90 o -18 1 1 0.81 2.15 8.00 o -17 1 1 0.83 11.31 7.21 o -16 1 1 154.96 156.48 15.05 o -15 1 1 4.65 7.37 6.13 o -14 1 1 78.17 92.98 9.02 o -13 1 1 190.68 184.51 7.08 o -12 1 1 241.45 246.67 6.84 o -11 1 1 288.31 294.30 8.45 o -10 1 1 8.99 16.47 2.58 o -9 1 1 33.17 31.12 2.86 o -8 1 1 319.88 347.54 7.46 o -7 1 1 230.54 271.32 7.01 o -6 1 1 1153.20 1199.42 14.94 o -5 1 1 305.95 294.24 6.43 o -4 1 1 2499.99 2479.60 37.80 o -3 1 1 895.96 877.88 11.57 o -2 1 1 2303.93 2379.96 28.20 o 0 1 1 5467.59 5638.92 72.31 o 1 1 1 1463.75 1455.85 23.22 o 2 1 1 725.94 754.90 27.03 o 3 1 1 2264.10 2273.10 19.92 o 4 1 1 991.70 953.01 11.23 o 5 1 1 489.15 503.63 8.36 o 6 1 1 1024.97 1124.19 14.19 o 7 1 1 147.19 146.60 5.17 o 8 1 1 311.44 365.31 7.14 o 9 1 1 49.38 32.34 3.26 o 10 1 1 23.60 16.14 2.82 o 11 1 1 257.22 266.50 8.24 o 12 1 1 101.99 102.81 6.08 o 13 1 1 150.13 152.67 7.38 o 14 1 1 0.13 3.13 3.63 o 15 1 1 51.92 59.86 6.15 o 16 1 1 18.75 10.29 6.01 o 17 1 1 48.43 47.43 15.29 o 18 1 1 1.26 6.24 9.38 o 19 1 1 7.01 -13.03 14.17 o -19 2 1 1259.14 1427.02 47.06 o -18 2 1 724.59 749.77 32.96 o -17 2 1 597.47 623.75 28.77 o -16 2 1 860.08 944.21 54.54 o -15 2 1 666.08 650.31 28.09 o -14 2 1 1367.95 1335.09 64.98 o -13 2 1 1180.36 1187.19 21.90 o -12 2 1 3759.94 3709.53 42.62 o -11 2 1 7428.91 7119.65 51.61 o -10 2 1 3081.90 3007.87 27.36 o -9 2 1 3309.94 3118.26 24.41 o -8 2 1 3595.28 3383.19 26.79 o -7 2 1 2533.83 2471.93 20.46 o -6 2 1 3326.61 3234.17 32.54 o -5 2 1 2172.98 1959.83 16.07 o -4 2 1 7224.17 6973.50 44.35 o -3 2 1 10412.88 10176.46 77.50 o -2 2 1 5497.49 5457.10 66.23 o -1 2 1 7261.89 7496.16 67.25 o 0 2 1 7988.60 8063.35 62.75 o 1 2 1 5912.26 5983.62 48.66 o 2 2 1 7409.58 7301.35 53.40 o 3 2 1 10818.08 10442.73 80.51 o 4 2 1 3547.62 3286.19 29.02 o 5 2 1 2749.60 2555.79 24.38 o 6 2 1 3127.29 3007.50 31.28 o 7 2 1 2855.60 2756.81 25.04 o 8 2 1 3997.06 3819.58 40.72 o 9 2 1 2681.72 2585.23 27.73 o 10 2 1 5109.75 4849.80 44.48 o 11 2 1 6294.45 6072.70 49.89 o 12 2 1 1840.27 1814.68 22.61 o 13 2 1 1430.96 1410.48 21.73 o 14 2 1 1061.38 1055.53 22.91 o 15 2 1 755.27 770.69 20.15 o 16 2 1 850.07 871.68 26.35 o 17 2 1 557.17 450.79 39.54 o 18 2 1 1037.26 1053.43 68.19 o 19 2 1 978.28 1010.48 38.94 o -19 3 1 580.77 585.39 32.91 o -18 3 1 1.78 -0.98 9.67 o -17 3 1 48.04 48.20 16.01 o -16 3 1 0.31 0.11 7.67 o -15 3 1 125.01 123.99 15.88 o -14 3 1 17.68 11.84 6.61 o -13 3 1 441.05 449.19 18.00 o -12 3 1 649.22 645.71 18.30 o -11 3 1 4807.62 4735.77 49.44 o -10 3 1 1.27 1.18 3.37 o -9 3 1 187.04 209.84 8.92 o -8 3 1 191.02 189.56 7.68 o -7 3 1 62.60 53.34 3.92 o -6 3 1 48.38 54.68 2.93 o -5 3 1 2739.64 3158.26 26.85 o -4 3 1 257.65 251.61 5.93 o -3 3 1 2075.63 2264.44 21.72 o -2 3 1 255.34 252.41 6.63 o -1 3 1 2375.90 2487.91 19.84 o 0 3 1 3202.89 3317.54 29.49 o 1 3 1 986.16 1029.08 20.12 o 2 3 1 518.15 525.54 9.66 o 3 3 1 2635.35 2793.56 25.89 o 4 3 1 1241.04 1444.75 15.87 o 5 3 1 1214.84 1411.03 17.93 o 6 3 1 15.62 13.96 3.02 o 7 3 1 31.68 32.95 4.28 o 8 3 1 647.63 664.16 14.22 o 9 3 1 33.50 39.74 4.98 o 10 3 1 1509.77 1453.97 23.33 o 11 3 1 4533.13 4339.30 47.79 o 12 3 1 227.22 235.04 10.76 o 13 3 1 58.40 45.14 6.86 o 14 3 1 28.25 47.13 9.01 o 15 3 1 126.29 118.66 12.02 o 16 3 1 0.10 2.22 6.62 o 17 3 1 151.32 192.76 15.92 o 18 3 1 292.37 265.85 23.34 o -18 4 1 605.91 589.15 33.44 o -17 4 1 697.22 754.06 34.84 o -16 4 1 755.81 803.01 35.06 o -15 4 1 728.47 791.55 33.73 o -14 4 1 402.83 436.96 20.24 o -13 4 1 1268.88 1271.82 31.69 o -12 4 1 334.14 310.37 16.50 o -11 4 1 75.79 72.59 8.37 o -10 4 1 1830.58 1803.35 26.77 o -9 4 1 1852.15 1832.50 23.57 o -8 4 1 1875.52 1836.91 22.93 o -7 4 1 2683.73 2649.78 28.43 o -6 4 1 2857.34 2869.23 29.29 o -5 4 1 4185.28 4308.50 38.53 o -4 4 1 1810.94 1763.01 27.07 o -3 4 1 1459.34 1389.08 15.05 o -2 4 1 3515.59 3466.83 30.47 o -1 4 1 2315.71 2283.41 21.84 o 0 4 1 1588.97 1544.82 14.38 o 1 4 1 3394.85 3417.10 36.14 o 2 4 1 2419.93 2393.79 21.84 o 3 4 1 1209.64 1134.26 15.31 o 4 4 1 3627.29 3686.25 34.26 o 5 4 1 3288.69 3387.51 33.08 o 6 4 1 2688.79 2620.44 28.41 o 7 4 1 2332.72 2257.84 29.42 o 8 4 1 1533.75 1506.36 24.08 o 9 4 1 2304.10 2181.60 30.17 o 10 4 1 501.04 498.77 14.14 o 11 4 1 110.55 110.35 8.38 o 12 4 1 1168.26 1144.41 27.97 o 13 4 1 657.31 616.08 23.91 o 14 4 1 521.30 506.41 18.72 o 15 4 1 783.89 783.85 26.57 o 16 4 1 652.26 666.24 29.75 o 17 4 1 706.21 694.11 41.69 o -17 5 1 60.46 68.01 24.00 o -16 5 1 37.47 28.75 15.15 o -15 5 1 18.40 17.36 11.17 o -14 5 1 13.49 10.91 8.63 o -13 5 1 1.57 -2.75 7.11 o -12 5 1 1.18 -5.99 5.99 o -11 5 1 17.29 20.79 7.50 o -10 5 1 6.50 7.98 4.22 o -9 5 1 27.65 27.28 4.71 o -8 5 1 54.85 56.41 5.37 o -7 5 1 78.54 71.31 6.27 o -6 5 1 75.62 78.95 8.84 o -5 5 1 124.31 122.56 7.17 o -4 5 1 19.75 19.49 3.46 o -3 5 1 0.13 -0.21 2.60 o -2 5 1 0.38 1.66 2.86 o -1 5 1 44.14 42.39 3.78 o 0 5 1 50.23 73.66 6.02 o 1 5 1 6.91 2.35 3.28 o 2 5 1 0.10 0.40 3.08 o 3 5 1 0.22 1.61 3.13 o 4 5 1 36.05 38.16 4.37 o 5 5 1 69.50 64.01 5.40 o 6 5 1 24.40 21.11 4.03 o 7 5 1 29.35 26.36 4.59 o 8 5 1 14.04 15.20 5.25 o 9 5 1 16.89 14.13 5.24 o 10 5 1 4.33 4.98 4.95 o 11 5 1 58.91 58.46 7.86 o 12 5 1 4.85 8.55 5.86 o 13 5 1 55.60 56.28 8.69 o 14 5 1 27.00 6.33 7.44 o 15 5 1 11.60 13.49 8.29 o 16 5 1 8.19 8.13 8.71 o -15 6 1 348.87 333.53 22.77 o -14 6 1 208.01 205.82 17.53 o -13 6 1 613.91 637.32 39.64 o -12 6 1 408.48 433.35 23.91 o -11 6 1 134.69 153.47 14.31 o -10 6 1 389.34 401.63 15.61 o -9 6 1 341.16 319.03 18.45 o -8 6 1 180.17 221.31 9.89 o -7 6 1 984.02 966.82 18.68 o -6 6 1 1919.24 1895.59 33.53 o -5 6 1 2082.52 2116.83 32.48 o -4 6 1 1850.55 1909.13 30.11 o -3 6 1 1031.15 1064.12 21.20 o -2 6 1 1233.26 1207.21 23.17 o -1 6 1 196.32 205.03 10.46 o 0 6 1 30.65 36.56 8.74 o 1 6 1 722.56 725.18 17.11 o 2 6 1 1173.05 1163.78 22.44 o 3 6 1 1209.68 1214.04 36.83 o 4 6 1 2162.49 2152.56 32.97 o 5 6 1 1868.56 1849.43 31.46 o 6 6 1 1622.09 1574.22 36.92 o 7 6 1 559.52 616.71 17.84 o 8 6 1 190.07 204.27 11.26 o 9 6 1 455.55 444.45 14.41 o 10 6 1 225.57 208.33 15.17 o 11 6 1 210.92 221.22 14.54 o 12 6 1 576.65 567.94 19.77 o 13 6 1 381.07 362.57 17.93 o 14 6 1 241.82 209.05 18.91 o -13 7 1 22.48 12.85 11.51 o -12 7 1 3.39 -5.95 8.53 o -11 7 1 16.47 7.05 10.15 o -10 7 1 0.77 -7.06 8.12 o -9 7 1 37.24 28.40 10.68 o -8 7 1 226.34 202.56 12.65 o -7 7 1 134.41 124.87 10.39 o -6 7 1 428.96 408.78 15.61 o -5 7 1 165.22 155.13 12.65 o -4 7 1 213.00 191.82 13.77 o -3 7 1 29.28 14.66 5.89 o -2 7 1 274.54 277.42 13.22 o -1 7 1 395.36 422.56 15.45 o 0 7 1 1828.37 1866.55 32.30 o 1 7 1 55.20 58.17 13.54 o 2 7 1 82.78 73.33 9.76 o 3 7 1 89.65 101.00 11.09 o 4 7 1 256.40 232.84 12.47 o 5 7 1 272.34 258.88 13.37 o 6 7 1 556.13 491.99 17.08 o 7 7 1 25.11 14.26 6.23 o 8 7 1 178.61 140.86 11.58 o 9 7 1 0.02 -5.68 5.68 o 10 7 1 18.20 9.87 7.05 o 11 7 1 2.29 4.23 7.88 o 12 7 1 45.02 34.98 10.45 o -9 8 1 946.22 951.84 38.30 o -8 8 1 1462.82 1581.48 45.42 o -7 8 1 1062.21 1164.97 32.33 o -6 8 1 1093.66 1154.37 31.77 o -5 8 1 1490.67 1530.64 31.52 o -4 8 1 1430.66 1447.72 42.10 o -3 8 1 1501.83 1483.35 30.93 o -2 8 1 1117.37 1193.46 37.83 o -1 8 1 2022.24 2006.88 36.21 o 0 8 1 2625.76 2618.01 42.38 o 1 8 1 1243.57 1292.83 40.75 o 2 8 1 1300.99 1323.94 86.35 o 3 8 1 1483.42 1510.13 36.80 o 4 8 1 1492.29 1545.00 37.43 o 5 8 1 1336.98 1421.37 36.22 o 6 8 1 988.76 1122.69 39.34 o 7 8 1 1394.98 1412.96 31.56 o 8 8 1 1209.85 1172.42 29.11 o 9 8 1 774.47 792.90 24.46 o -3 9 1 10.88 7.95 7.31 o -2 9 1 1.43 -2.37 7.14 o -1 9 1 0.05 -2.59 6.53 o 0 9 1 0.52 -6.62 6.62 o 1 9 1 2.48 -2.63 6.97 o 2 9 1 2.94 0.48 6.82 o -20 0 2 734.66 856.70 52.01 o -19 0 2 1398.08 1409.50 64.23 o -18 0 2 1076.88 1059.87 53.87 o -17 0 2 1614.51 1631.84 44.84 o -16 0 2 2478.34 2514.27 45.22 o -15 0 2 1070.61 1144.11 29.15 o -14 0 2 1955.13 1973.71 38.59 o -13 0 2 2400.39 2331.00 41.28 o -12 0 2 3692.72 3549.04 52.65 o -11 0 2 4863.79 4655.12 62.13 o -10 0 2 6364.08 6468.03 64.28 o -9 0 2 5917.19 5709.94 56.72 o -8 0 2 4956.46 4765.26 47.52 o -7 0 2 13020.16 12855.66 131.04 o -6 0 2 7837.11 7894.07 83.49 o -5 0 2 5565.83 5614.24 75.29 o -4 0 2 10674.43 10609.88 130.35 o 2 0 2 7463.81 7584.29 194.34 o 3 0 2 11655.85 11345.05 189.44 o 4 0 2 5680.21 5803.54 62.19 o 5 0 2 9054.99 8866.49 79.21 o 6 0 2 13317.53 13434.24 116.74 o 7 0 2 4357.60 4316.31 68.88 o 8 0 2 5600.82 5334.39 55.29 o 9 0 2 6019.18 6063.94 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