#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/92/2219254.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_2219254_Fobs loop_ _publ_author_name 'Yu, Chun-Hui' _publ_section_title ; Poly[zinc(II)-[\m-1,4-bis(imidazol-1-ylmethyl)benzene]-\m-4,4'-oxydibenzoato] ; _journal_coeditor_code BT2755 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1106 _journal_volume 64 _journal_year 2008 _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 92.503 _cell_angle_gamma 90.000 _cell_length_a 6.1608 _cell_length_b 25.8109 _cell_length_c 16.1851 _exptl_crystal_F_000 1152.00 _reflns_d_resolution_high 0.8093 _[local]_cod_data_source_file bt2755Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' RA132m in P2(1)/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 199.15 _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 1 0 0 155.33 184.69 12.90 o 2 0 0 645.20 665.89 38.12 o 3 0 0 67.20 52.66 16.29 o 4 0 0 630.83 649.63 84.12 o 5 0 0 5117.12 4835.03 200.09 o 6 0 0 2065.00 2046.31 171.97 o 7 0 0 577.90 500.76 114.52 o 1 1 0 2726.98 2633.15 49.24 o 2 1 0 1338.73 1241.55 40.97 o 3 1 0 1450.83 1377.19 35.93 o 4 1 0 1499.71 1581.93 49.77 o 5 1 0 0.45 -1.41 18.09 o 6 1 0 213.68 201.18 49.31 o 7 1 0 156.13 148.44 45.15 o 0 2 0 138.09 187.56 14.85 o 1 2 0 13088.66 13231.77 199.74 o 2 2 0 4853.46 4723.06 149.20 o 3 2 0 502.00 531.47 22.65 o 4 2 0 403.39 446.63 24.27 o 6 2 0 67.00 54.90 31.89 o 7 2 0 28.60 22.37 24.95 o 1 3 0 1372.24 1327.66 29.43 o 2 3 0 2373.08 2325.12 37.28 o 3 3 0 6852.79 6580.67 167.43 o 4 3 0 87.99 122.30 19.53 o 5 3 0 423.94 422.07 45.46 o 6 3 0 263.24 245.61 52.97 o 7 3 0 2.93 -6.42 26.78 o 0 4 0 16962.24 21149.09 207.18 o 1 4 0 2752.88 3006.93 38.52 o 2 4 0 2600.40 2437.34 42.56 o 3 4 0 837.56 872.63 28.88 o 4 4 0 4302.95 4170.26 139.92 o 5 4 0 2770.96 2645.48 138.84 o 6 4 0 211.75 197.63 49.04 o 7 4 0 401.85 377.43 102.21 o 1 5 0 7401.15 7663.13 72.85 o 2 5 0 2052.99 1986.33 36.73 o 3 5 0 382.65 380.37 21.20 o 4 5 0 2169.27 2198.86 110.54 o 5 5 0 556.28 528.73 65.24 o 6 5 0 42.40 24.33 28.94 o 7 5 0 550.67 585.22 82.98 o 0 6 0 90.30 77.14 22.83 o 1 6 0 5140.96 5457.42 59.10 o 2 6 0 1449.07 1493.16 37.58 o 3 6 0 142.61 165.30 16.89 o 4 6 0 237.19 472.48 76.31 o 5 6 0 195.25 314.17 73.94 o 6 6 0 580.66 520.11 153.76 o 7 6 0 30.04 9.35 28.07 o 1 7 0 21290.82 22061.48 422.18 o 2 7 0 982.08 895.50 34.49 o 3 7 0 3309.06 3298.75 60.38 o 4 7 0 2205.27 2356.06 66.42 o 5 7 0 251.17 233.49 51.76 o 6 7 0 1.60 4.49 25.60 o 7 7 0 220.20 330.24 69.06 o 0 8 0 3971.59 4378.81 129.22 o 1 8 0 209.46 257.72 18.36 o 2 8 0 5508.35 5528.60 130.37 o 3 8 0 1026.54 1075.63 44.31 o 4 8 0 2452.43 2607.85 84.99 o 5 8 0 1669.47 1684.15 103.30 o 6 8 0 370.56 381.12 67.04 o 7 8 0 21.00 19.22 32.63 o 1 9 0 70.13 45.00 11.70 o 2 9 0 7431.42 7622.38 143.47 o 3 9 0 4865.10 4849.65 104.43 o 4 9 0 1252.84 1225.36 61.11 o 5 9 0 23.90 60.21 46.48 o 6 9 0 50.77 28.49 29.69 o 7 9 0 6.96 23.29 29.51 o 0 10 0 3.54 -5.37 15.67 o 1 10 0 1766.36 1703.24 68.57 o 2 10 0 382.99 350.14 21.67 o 3 10 0 304.51 388.72 24.84 o 4 10 0 753.94 1434.05 146.00 o 5 10 0 29.46 41.97 38.57 o 6 10 0 262.39 269.20 59.40 o 7 10 0 95.35 113.83 46.86 o 1 11 0 17086.79 18390.20 159.24 o 2 11 0 1396.31 1202.96 42.49 o 3 11 0 2624.30 2470.47 69.47 o 4 11 0 2047.85 2221.18 85.39 o 5 11 0 488.59 458.42 79.46 o 6 11 0 424.71 498.55 78.34 o 7 11 0 577.54 599.95 89.74 o 0 12 0 9884.30 11592.51 255.98 o 1 12 0 9067.95 9407.37 169.24 o 2 12 0 210.50 250.32 21.70 o 3 12 0 34.39 21.46 15.83 o 4 12 0 414.07 482.09 49.04 o 5 12 0 2036.57 1951.75 116.23 o 6 12 0 311.25 298.87 62.52 o 7 12 0 90.66 78.32 44.75 o 1 13 0 1568.52 1468.31 70.02 o 2 13 0 191.79 179.20 28.39 o 3 13 0 1971.59 1856.90 63.15 o 4 13 0 1565.00 2011.40 111.93 o 5 13 0 6.10 16.20 28.81 o 6 13 0 98.73 82.16 40.82 o 0 14 0 117.60 164.28 46.93 o 1 14 0 58.14 54.87 23.08 o 2 14 0 46.97 62.04 15.47 o 3 14 0 214.01 207.86 29.49 o 4 14 0 480.74 526.75 53.50 o 5 14 0 266.22 196.95 48.79 o 6 14 0 8.25 -22.48 22.78 o 1 15 0 1890.87 1749.74 82.64 o 2 15 0 501.86 454.06 36.94 o 3 15 0 4558.16 4329.03 99.83 o 4 15 0 1552.12 1443.70 76.48 o 5 15 0 675.36 500.32 75.89 o 6 15 0 113.27 141.18 47.11 o 0 16 0 3840.45 4164.98 181.22 o 1 16 0 5689.00 5375.52 145.93 o 2 16 0 406.91 348.52 35.10 o 3 16 0 833.32 788.63 62.43 o 4 16 0 1997.60 1861.72 87.49 o 5 16 0 1218.36 1191.19 101.95 o 6 16 0 281.87 243.93 60.59 o 1 17 0 5.39 7.07 19.88 o 2 17 0 221.64 227.71 35.21 o 3 17 0 396.69 365.09 39.78 o 4 17 0 387.21 371.02 50.69 o 5 17 0 3.98 28.12 29.39 o 6 17 0 160.76 211.36 56.22 o 0 18 0 1449.62 1568.90 121.16 o 1 18 0 459.31 462.55 55.83 o 2 18 0 13.12 15.36 18.79 o 3 18 0 304.07 268.32 36.65 o 4 18 0 610.65 857.17 67.75 o 5 18 0 129.09 203.10 56.75 o 6 18 0 26.80 85.20 43.41 o 1 19 0 764.48 642.57 65.21 o 2 19 0 324.40 274.46 38.68 o 3 19 0 487.77 454.01 44.24 o 4 19 0 1805.93 1697.26 89.17 o 5 19 0 1.58 48.34 41.97 o 6 19 0 9.95 6.63 34.11 o 0 20 0 1937.83 2273.71 153.54 o 1 20 0 4821.05 4679.18 154.66 o 2 20 0 3789.72 3436.47 110.11 o 3 20 0 438.61 419.37 44.46 o 4 20 0 1005.66 1013.75 88.59 o 5 20 0 1079.11 1103.28 112.25 o 1 21 0 299.09 254.80 50.30 o 2 21 0 411.92 420.59 49.89 o 3 21 0 93.58 127.94 33.81 o 4 21 0 13.12 68.71 34.35 o 5 21 0 48.54 36.65 42.53 o 0 22 0 137.51 125.94 55.43 o 1 22 0 93.36 91.46 34.72 o 2 22 0 11.41 24.95 22.58 o 3 22 0 31.80 53.24 25.10 o 4 22 0 218.14 390.79 59.23 o 5 22 0 84.59 153.44 100.46 o 1 23 0 558.77 608.55 56.63 o 2 23 0 53.20 63.44 27.56 o 3 23 0 2393.76 2222.89 111.07 o 4 23 0 515.77 591.89 67.59 o 5 23 0 75.37 38.42 40.33 o 0 24 0 3151.59 3656.39 213.90 o 1 24 0 73.31 101.55 29.96 o 2 24 0 511.44 508.10 56.13 o 3 24 0 28.74 9.54 21.49 o 4 24 0 112.68 213.56 53.81 o 5 24 0 411.64 522.39 88.28 o 1 25 0 61.68 45.08 23.67 o 2 25 0 264.03 274.09 45.22 o 3 25 0 1.85 -9.53 21.48 o 4 25 0 111.22 144.74 51.79 o 0 26 0 2328.85 2492.90 188.38 o 1 26 0 259.66 305.51 47.78 o 2 26 0 294.77 260.14 46.42 o 3 26 0 17.03 41.22 28.14 o 4 26 0 370.33 440.19 74.97 o 1 27 0 15.42 22.26 26.62 o 2 27 0 1661.02 1757.68 94.57 o 3 27 0 574.09 603.04 67.38 o 4 27 0 189.06 175.67 52.40 o 0 28 0 1104.61 1355.45 145.11 o 1 28 0 107.76 122.84 44.15 o 2 28 0 66.28 76.69 31.26 o 3 28 0 71.37 88.09 34.01 o 1 29 0 116.85 114.84 43.41 o 2 29 0 5.40 -1.08 23.09 o 3 29 0 11.57 33.72 29.74 o 0 30 0 2179.54 2306.54 195.39 o 1 30 0 312.40 266.34 59.09 o 2 30 0 1.39 -3.85 27.22 o 1 31 0 405.21 446.11 77.54 o -7 1 1 28.04 56.76 30.85 o -6 1 1 1058.74 1073.00 129.59 o -5 1 1 206.84 165.43 32.06 o -4 1 1 123.59 271.49 52.15 o -3 1 1 1156.37 1001.51 32.84 o -2 1 1 493.18 369.53 18.45 o -1 1 1 7704.38 7601.79 139.15 o 0 1 1 1966.01 2487.58 65.03 o 1 1 1 3540.26 3310.68 57.90 o 2 1 1 912.96 917.49 31.69 o 3 1 1 924.69 808.90 38.81 o 4 1 1 971.55 1072.27 111.80 o 5 1 1 16.72 32.45 21.59 o 6 1 1 5.85 5.05 34.43 o 7 1 1 38.06 32.60 26.95 o -7 2 1 263.94 181.95 51.68 o -6 2 1 2173.87 2205.61 191.22 o -5 2 1 3371.78 3148.27 137.84 o -4 2 1 107.30 118.33 16.95 o -3 2 1 127.29 94.39 13.05 o -2 2 1 201.27 169.39 13.05 o -1 2 1 58.14 48.29 6.65 o 0 2 1 35377.33 43298.57 542.39 o 1 2 1 18495.29 19139.59 273.22 o 2 2 1 3186.74 3129.88 75.18 o 3 2 1 61.34 60.27 13.45 o 4 2 1 3583.24 3595.46 95.17 o 5 2 1 1702.78 1655.43 74.40 o 6 2 1 991.29 933.21 83.56 o 7 2 1 1283.18 1280.56 106.33 o -7 3 1 407.03 574.47 123.03 o -6 3 1 739.48 748.30 79.18 o -5 3 1 106.98 108.70 36.22 o -4 3 1 544.57 515.23 27.40 o -3 3 1 81.10 70.86 12.60 o -2 3 1 3241.63 2898.19 62.26 o -1 3 1 8835.98 9216.56 106.15 o 0 3 1 47.41 76.29 6.92 o 1 3 1 14711.03 15267.21 163.62 o 2 3 1 283.73 347.13 15.64 o 3 3 1 36.62 67.08 10.88 o 4 3 1 3480.17 3413.02 155.61 o 5 3 1 580.75 533.32 49.70 o 6 3 1 20.14 20.12 26.44 o 7 3 1 11.45 13.43 36.18 o -7 4 1 10.93 25.44 46.55 o -6 4 1 31.77 36.25 42.15 o -5 4 1 2.79 78.34 43.20 o -3 4 1 2241.53 2264.92 45.93 o -2 4 1 3280.40 3286.67 66.71 o -1 4 1 37.93 39.58 10.77 o 0 4 1 773.18 903.60 21.87 o 1 4 1 7976.13 8153.99 127.15 o 2 4 1 500.22 497.85 18.88 o 3 4 1 628.65 656.02 24.17 o 5 4 1 214.73 260.15 72.29 o 6 4 1 403.52 343.67 63.16 o 7 4 1 66.09 34.21 33.28 o -7 5 1 250.09 183.76 79.90 o -6 5 1 57.31 48.33 33.09 o -5 5 1 8.70 12.19 22.78 o -4 5 1 197.17 543.24 42.12 o -3 5 1 3567.69 3454.71 65.54 o -2 5 1 1523.47 1354.63 58.11 o -1 5 1 3855.52 3831.90 94.30 o 0 5 1 1937.41 2149.95 34.38 o 1 5 1 13524.49 13550.71 209.16 o 2 5 1 2514.84 2349.16 39.85 o 3 5 1 2467.06 2378.64 45.13 o 4 5 1 2736.96 2739.08 113.53 o 5 5 1 1041.15 1174.57 84.80 o 6 5 1 22.42 17.91 26.63 o 7 5 1 87.64 63.90 52.41 o -7 6 1 180.07 154.38 48.03 o -6 6 1 17.29 -12.92 21.11 o -5 6 1 3266.74 2857.34 126.93 o -4 6 1 1318.93 1191.39 39.69 o -3 6 1 4480.02 4644.28 66.06 o -2 6 1 559.22 503.17 21.57 o -1 6 1 467.60 387.94 24.95 o 0 6 1 14300.57 17307.28 235.90 o 1 6 1 1595.33 1594.60 31.98 o 2 6 1 8662.60 8842.13 98.16 o 3 6 1 2707.28 2727.68 61.32 o 4 6 1 2747.53 2962.52 133.34 o 5 6 1 1299.06 1310.18 90.73 o 6 6 1 506.29 473.38 72.56 o 7 6 1 836.86 813.37 96.65 o -7 7 1 195.93 194.39 53.76 o -6 7 1 482.23 495.37 73.13 o -5 7 1 126.97 105.51 38.30 o -4 7 1 567.09 922.45 42.18 o -3 7 1 1934.29 1866.23 47.18 o -2 7 1 1744.53 1691.01 55.57 o -1 7 1 4430.62 4345.31 75.38 o 0 7 1 8360.79 10926.90 107.87 o 1 7 1 1185.72 1186.66 33.41 o 2 7 1 5267.34 5440.94 113.70 o 3 7 1 1961.35 1658.13 40.97 o 4 7 1 2013.96 2143.26 67.71 o 5 7 1 47.81 42.94 33.06 o 6 7 1 626.98 628.67 81.40 o 7 7 1 59.21 65.10 39.31 o -7 8 1 25.63 41.55 34.42 o -6 8 1 198.55 197.75 53.64 o -5 8 1 3539.89 3074.59 136.04 o -4 8 1 39.90 301.14 122.80 o -3 8 1 528.19 524.02 25.46 o -2 8 1 2177.98 2225.52 40.43 o -1 8 1 201.71 169.30 21.21 o 0 8 1 756.65 870.60 34.76 o 1 8 1 3669.37 3557.51 62.70 o 2 8 1 109.30 98.36 13.82 o 3 8 1 14.02 15.03 10.87 o 5 8 1 5.65 82.22 48.57 o 6 8 1 129.27 128.08 45.17 o 7 8 1 12.77 -4.72 26.18 o -7 9 1 1343.05 1471.22 113.31 o -6 9 1 1089.40 985.34 90.65 o -5 9 1 1473.33 1385.68 94.62 o -4 9 1 38.55 193.38 61.48 o -3 9 1 5032.13 5012.16 85.72 o -2 9 1 10945.51 11188.57 280.53 o -1 9 1 11854.65 11417.26 254.05 o 0 9 1 292.30 305.76 25.00 o 1 9 1 11247.04 11404.92 190.56 o 2 9 1 2074.93 1947.49 43.31 o 3 9 1 5118.99 5255.76 125.64 o 4 9 1 2687.53 2629.47 91.87 o 5 9 1 1072.29 1086.73 111.80 o 6 9 1 573.50 454.47 74.37 o 7 9 1 47.52 14.41 31.41 o -7 10 1 1.15 15.27 29.76 o -6 10 1 270.77 331.60 64.98 o -5 10 1 915.99 936.72 120.45 o -4 10 1 4146.53 4131.74 91.94 o -3 10 1 410.13 358.73 30.79 o -2 10 1 2498.25 2728.72 65.99 o -1 10 1 48.16 23.29 14.36 o 0 10 1 4482.78 5042.24 109.52 o 1 10 1 1491.53 1173.08 33.97 o 2 10 1 740.73 608.75 27.32 o 3 10 1 536.32 471.39 26.84 o 4 10 1 43.47 110.32 26.32 o 5 10 1 2895.02 2798.89 161.86 o 6 10 1 537.43 502.27 78.47 o 7 10 1 666.94 795.10 99.85 o -7 11 1 19.14 47.56 36.27 o -6 11 1 246.13 270.12 62.22 o -5 11 1 716.57 659.79 77.36 o -4 11 1 1581.16 1785.49 63.51 o -3 11 1 4108.30 3942.11 122.03 o -2 11 1 14.85 32.15 16.52 o -1 11 1 11030.06 11994.20 180.88 o 0 11 1 48.19 82.17 22.58 o 1 11 1 193.39 231.82 19.39 o 2 11 1 7666.66 7622.50 231.23 o 3 11 1 3326.84 3263.96 91.78 o 4 11 1 3592.75 3384.41 177.72 o 5 11 1 17.60 -4.70 26.13 o 6 11 1 0.84 -12.60 28.37 o 7 11 1 2.75 49.12 38.90 o -7 12 1 18.26 31.00 32.27 o -6 12 1 74.31 73.14 37.38 o -5 12 1 2.54 35.55 39.13 o -4 12 1 393.79 446.88 42.86 o -3 12 1 415.15 442.93 36.11 o -2 12 1 1.05 -0.73 13.49 o -1 12 1 2371.76 2210.81 83.02 o 0 12 1 993.76 1319.01 63.36 o 1 12 1 1619.38 1582.49 45.90 o 2 12 1 1.88 8.25 9.68 o 3 12 1 277.49 304.17 30.29 o 4 12 1 224.36 293.39 40.14 o 5 12 1 111.88 116.66 40.08 o 6 12 1 1.15 -0.39 29.49 o 7 12 1 36.08 34.28 35.79 o -6 13 1 452.83 555.14 82.11 o -5 13 1 367.52 355.48 63.74 o -4 13 1 2225.40 2551.94 85.75 o -3 13 1 4372.49 4220.51 100.06 o -2 13 1 422.62 349.68 36.75 o -1 13 1 3763.15 3452.25 106.99 o 0 13 1 433.42 439.76 43.92 o 1 13 1 93.40 66.18 15.17 o 2 13 1 1568.86 1442.52 43.11 o 3 13 1 1821.64 1702.76 66.18 o 4 13 1 1435.42 1469.62 73.20 o 5 13 1 187.45 122.73 45.98 o 6 13 1 5.81 -5.41 29.28 o -6 14 1 567.43 612.18 86.40 o -5 14 1 337.90 326.53 62.10 o -4 14 1 129.96 191.85 30.82 o -3 14 1 551.67 471.94 39.75 o -2 14 1 192.57 216.07 32.24 o -1 14 1 2264.16 2078.64 86.80 o 0 14 1 9539.98 11468.67 196.10 o 1 14 1 4300.44 4041.18 77.47 o 2 14 1 1049.02 998.80 38.20 o 3 14 1 964.11 917.87 47.48 o 4 14 1 24.15 290.64 55.03 o 5 14 1 3264.30 3153.79 198.60 o 6 14 1 874.72 842.81 98.64 o -6 15 1 44.52 25.24 28.34 o -5 15 1 0.11 32.99 28.55 o -4 15 1 144.70 367.21 65.20 o -3 15 1 444.94 408.35 38.54 o -2 15 1 140.36 117.81 27.62 o -1 15 1 18.85 25.67 19.80 o 0 15 1 1961.16 2527.79 97.70 o 1 15 1 79.41 56.31 19.47 o 2 15 1 7.33 8.19 12.07 o 3 15 1 37.42 26.42 17.75 o 4 15 1 317.98 485.15 51.92 o 5 15 1 11.56 9.37 29.52 o 6 15 1 11.63 27.13 36.28 o -6 16 1 525.69 452.63 78.22 o -5 16 1 110.57 148.60 69.61 o -4 16 1 175.82 437.93 51.17 o -3 16 1 1048.19 1000.45 53.42 o -2 16 1 215.21 180.04 32.91 o -1 16 1 972.44 894.78 63.33 o 0 16 1 392.52 446.55 50.20 o 1 16 1 561.66 544.63 43.11 o 2 16 1 308.62 287.50 33.06 o 3 16 1 0.31 -2.09 15.65 o 4 16 1 463.82 754.38 60.91 o 5 16 1 180.23 166.85 49.52 o 6 16 1 125.73 97.41 48.08 o -6 17 1 851.44 981.55 107.52 o -5 17 1 150.64 117.61 44.55 o -4 17 1 7.69 60.84 26.60 o -3 17 1 4747.54 4447.31 107.95 o -2 17 1 4843.62 4766.36 168.20 o -1 17 1 765.95 722.87 63.01 o 0 17 1 320.44 349.20 47.48 o 1 17 1 89.43 101.53 25.60 o 2 17 1 99.65 75.71 23.86 o 3 17 1 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