#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/38/2233812.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_2233812_Fobs loop_ _publ_author_name 'Li, Can' 'Zhang, Guilong' 'Yin, Zhenming' _publ_section_title ; Dichloridobis(4-pyridylmethyl 1H-pyrrole-2-carboxylate-\kN)zinc ; _journal_coeditor_code GK2445 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m323 _journal_volume 68 _journal_year 2012 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 120.309 _cell_angle_gamma 90.000 _cell_length_a 27.6040 _cell_length_b 6.2047 _cell_length_c 16.0874 _exptl_crystal_F_000 1104.00 _reflns_d_resolution_high 0.8400 _[local]_cod_data_source_file gk2445Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 51230A in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 343.54 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 4 0 0 670.11 875.65 20.19 o 6 0 0 21113.62 20542.93 927.03 o 8 0 0 17054.51 16771.29 222.63 o 10 0 0 27179.82 26205.78 476.21 o 12 0 0 8014.61 8108.72 113.30 o 14 0 0 3760.16 3476.72 54.89 o 16 0 0 8092.31 7711.33 110.89 o 18 0 0 1399.28 1369.31 30.59 o 20 0 0 850.34 855.26 25.95 o 22 0 0 788.30 774.16 26.43 o 24 0 0 1136.42 1068.16 31.94 o 26 0 0 8.44 4.09 18.35 o 28 0 0 141.65 115.68 19.48 o 1 1 0 20485.59 19675.14 258.00 o 3 1 0 6323.34 6472.68 111.17 o 5 1 0 1751.98 1888.30 33.58 o 7 1 0 1513.17 1288.82 13.63 o 9 1 0 3427.12 3024.90 28.48 o 11 1 0 12127.50 12825.77 111.60 o 13 1 0 1422.26 1368.03 24.94 o 15 1 0 3438.85 3417.58 63.74 o 17 1 0 1807.27 1687.73 24.05 o 19 1 0 3401.34 3485.33 41.61 o 21 1 0 1281.22 1280.26 29.68 o 23 1 0 402.05 416.76 18.47 o 25 1 0 167.29 175.88 13.70 o 27 1 0 675.57 713.77 27.96 o 0 2 0 64.47 51.06 4.13 o 2 2 0 6676.07 6677.15 74.20 o 4 2 0 1375.92 1413.14 24.39 o 6 2 0 2416.77 2605.18 31.73 o 8 2 0 3894.56 3906.73 46.45 o 10 2 0 1716.48 1902.26 27.64 o 12 2 0 2108.55 2392.15 24.93 o 14 2 0 792.10 736.79 12.27 o 16 2 0 1787.04 1856.61 25.46 o 18 2 0 3237.61 3271.21 39.41 o 20 2 0 1325.28 1344.88 38.10 o 22 2 0 385.33 436.26 18.21 o 24 2 0 1815.43 1893.19 65.12 o 26 2 0 392.91 415.94 25.08 o 1 3 0 728.59 771.79 10.96 o 3 3 0 883.20 891.89 16.07 o 5 3 0 262.76 263.75 11.18 o 7 3 0 1162.36 1148.75 47.64 o 9 3 0 499.37 476.67 32.50 o 11 3 0 109.12 121.41 10.42 o 13 3 0 47.33 55.17 8.70 o 15 3 0 117.96 129.32 13.87 o 17 3 0 256.40 261.51 15.08 o 19 3 0 18.66 13.07 10.84 o 21 3 0 191.40 163.26 18.79 o 23 3 0 3.67 18.85 17.97 o 25 3 0 15.63 22.03 21.05 o 0 4 0 1545.41 1793.37 45.96 o 2 4 0 854.13 878.40 16.71 o 4 4 0 640.06 748.85 29.59 o 6 4 0 186.29 208.10 9.70 o 8 4 0 3.36 2.62 9.06 o 10 4 0 1976.65 1900.21 31.01 o 12 4 0 3181.26 3212.98 45.90 o 14 4 0 2.76 -2.48 10.43 o 16 4 0 2483.73 2523.31 51.47 o 18 4 0 590.57 595.20 26.52 o 20 4 0 392.41 390.30 30.45 o 22 4 0 418.97 458.13 32.18 o 1 5 0 3947.28 3965.11 63.66 o 3 5 0 5034.96 5061.59 77.94 o 5 5 0 2079.81 2043.40 39.92 o 7 5 0 912.75 943.14 47.48 o 9 5 0 323.21 319.88 18.88 o 11 5 0 2775.88 2751.41 42.76 o 13 5 0 2004.59 1933.00 31.64 o 15 5 0 1046.43 1075.54 33.25 o 17 5 0 988.03 980.67 72.20 o 19 5 0 196.74 218.35 23.65 o 0 6 0 1228.74 1285.48 51.17 o 2 6 0 5072.60 4794.76 65.67 o 4 6 0 1947.61 1844.50 34.26 o 6 6 0 522.03 503.61 19.76 o 8 6 0 3841.45 3665.36 74.41 o 10 6 0 641.73 673.92 22.56 o 12 6 0 775.91 848.65 26.04 o 14 6 0 139.24 145.02 18.12 o 16 6 0 840.34 917.82 56.06 o 1 7 0 31.55 12.92 16.21 o 3 7 0 108.73 108.38 22.98 o 5 7 0 137.73 106.30 19.86 o 7 7 0 154.68 120.67 17.71 o 9 7 0 172.16 181.23 21.00 o -27 1 1 31.36 32.86 12.49 o -25 1 1 28.34 18.05 10.26 o -23 1 1 69.96 62.08 10.22 o -21 1 1 13.12 17.40 8.28 o -19 1 1 38.41 54.19 17.07 o -17 1 1 960.29 1035.45 17.95 o -15 1 1 70.70 76.89 6.38 o -13 1 1 577.38 631.88 13.02 o -11 1 1 5992.45 6326.35 56.25 o -9 1 1 592.98 572.75 9.32 o -7 1 1 4894.93 5048.33 44.15 o -5 1 1 32149.00 32224.27 268.23 o -3 1 1 32927.02 31478.48 335.71 o -1 1 1 1307.41 1210.39 12.86 o 1 1 1 2987.03 3308.59 37.69 o 3 1 1 44000.70 42889.99 400.85 o 5 1 1 48881.14 46882.39 389.22 o 7 1 1 17687.53 17349.02 146.11 o 9 1 1 41514.72 42360.51 352.67 o 11 1 1 24.42 14.86 3.81 o 13 1 1 3949.96 3852.90 68.02 o 15 1 1 4715.65 4762.44 51.56 o 17 1 1 147.84 145.55 9.09 o 19 1 1 1486.21 1425.80 30.60 o 21 1 1 2747.55 2743.33 36.43 o 23 1 1 155.99 162.95 12.12 o 25 1 1 1.84 -4.56 12.08 o 27 1 1 12.50 13.38 13.72 o -28 2 1 252.99 260.49 19.45 o -26 2 1 3071.46 2960.35 48.64 o -24 2 1 438.29 453.75 28.57 o -22 2 1 1371.97 1393.88 40.49 o -20 2 1 1176.76 1119.26 20.75 o -18 2 1 1405.54 1457.85 27.54 o -16 2 1 1355.65 1241.80 23.32 o -14 2 1 5709.86 5741.62 51.03 o -12 2 1 1463.67 1344.66 16.37 o -10 2 1 11818.48 11945.60 102.72 o -8 2 1 815.25 826.49 13.88 o -6 2 1 18560.43 19192.74 206.04 o -4 2 1 566.93 535.18 10.72 o -2 2 1 3254.43 3234.18 32.04 o 0 2 1 4434.44 4424.91 63.10 o 2 2 1 2389.72 2241.15 24.06 o 4 2 1 3371.98 3440.04 41.70 o 6 2 1 9206.01 9751.49 93.62 o 8 2 1 2323.21 2343.45 23.38 o 10 2 1 6428.34 6459.58 57.90 o 12 2 1 15.06 13.12 4.62 o 14 2 1 2009.35 2084.33 34.85 o 16 2 1 1818.91 1744.58 24.89 o 18 2 1 328.43 362.21 12.43 o 20 2 1 770.81 846.50 22.72 o 22 2 1 1589.36 1479.26 31.03 o 24 2 1 996.00 901.38 34.29 o 26 2 1 244.49 240.43 23.78 o -25 3 1 1352.40 1410.62 42.35 o -23 3 1 2560.18 2420.76 52.21 o -21 3 1 3368.65 3530.30 81.49 o -19 3 1 3723.58 3821.62 129.06 o -17 3 1 3355.36 3389.05 60.10 o -15 3 1 3964.70 4148.88 56.47 o -13 3 1 6522.65 6445.61 78.66 o -11 3 1 10790.67 11094.31 127.34 o -9 3 1 3828.45 3740.08 45.50 o -7 3 1 4723.08 4764.35 64.67 o -5 3 1 2121.63 2161.22 32.85 o -3 3 1 5471.44 5867.04 58.79 o -1 3 1 3171.94 3868.34 58.46 o 1 3 1 600.40 556.49 11.72 o 3 3 1 3008.77 3139.60 34.08 o 5 3 1 2307.64 2377.83 44.81 o 7 3 1 466.51 549.23 16.06 o 9 3 1 282.87 298.78 14.55 o 11 3 1 340.05 332.64 21.02 o 13 3 1 3803.09 3996.45 52.74 o 15 3 1 67.52 70.18 10.70 o 17 3 1 106.83 163.05 16.62 o 19 3 1 561.38 626.26 26.24 o 21 3 1 4046.67 3955.44 72.09 o 23 3 1 743.68 724.50 32.87 o 25 3 1 820.03 816.02 48.06 o -24 4 1 159.12 187.79 25.14 o -22 4 1 365.36 481.67 49.01 o -20 4 1 353.67 407.19 24.55 o -18 4 1 1433.84 1477.82 39.12 o -16 4 1 65.12 73.99 17.93 o -14 4 1 772.58 846.00 21.85 o -12 4 1 492.80 495.02 16.19 o -10 4 1 3225.27 3267.34 45.50 o -8 4 1 8504.39 8507.45 121.14 o -6 4 1 2119.24 2149.14 31.02 o -4 4 1 2984.80 3010.59 38.80 o -2 4 1 4731.03 4882.94 57.73 o 0 4 1 527.17 429.42 12.43 o 2 4 1 7767.26 7552.63 76.07 o 4 4 1 5941.86 6065.86 71.62 o 6 4 1 8161.02 8146.94 82.41 o 8 4 1 4714.03 4591.76 59.08 o 10 4 1 667.84 728.44 19.68 o 12 4 1 3612.58 3521.48 59.93 o 14 4 1 2107.59 2176.86 45.69 o 16 4 1 1033.39 1057.85 76.14 o 18 4 1 838.24 742.00 29.48 o 20 4 1 841.61 806.19 66.42 o 22 4 1 1079.89 1153.16 59.16 o -21 5 1 0.82 -5.62 20.86 o -19 5 1 33.20 38.94 20.77 o -17 5 1 1.20 7.23 18.29 o -15 5 1 17.22 20.35 11.12 o -13 5 1 516.48 542.81 19.47 o -11 5 1 222.58 213.81 10.40 o -9 5 1 115.45 107.34 14.41 o -7 5 1 1266.27 1281.55 26.12 o -5 5 1 1375.55 1353.13 25.94 o -3 5 1 1446.33 1491.66 28.05 o -1 5 1 2367.47 2231.69 34.61 o 1 5 1 1868.92 1942.48 31.30 o 3 5 1 3283.68 3216.28 55.79 o 5 5 1 4359.67 4355.54 72.06 o 7 5 1 1596.55 1617.22 71.62 o 9 5 1 18.40 17.19 10.92 o 11 5 1 4144.20 4277.18 59.12 o 13 5 1 1968.90 2122.79 37.48 o 15 5 1 28.71 30.94 19.05 o 17 5 1 535.79 577.88 29.87 o 19 5 1 179.41 161.89 24.72 o -16 6 1 384.37 394.71 43.23 o -14 6 1 2.32 -14.45 14.19 o -12 6 1 56.23 44.42 14.21 o -10 6 1 60.58 56.06 13.94 o -8 6 1 300.34 266.61 27.37 o -6 6 1 87.96 72.63 16.81 o -4 6 1 72.39 53.95 12.66 o -2 6 1 69.58 79.70 16.05 o 0 6 1 4.53 15.03 14.46 o 2 6 1 166.51 131.35 17.67 o 4 6 1 115.22 139.86 17.57 o 6 6 1 594.29 604.52 25.51 o 8 6 1 385.06 357.44 23.22 o 10 6 1 351.59 323.70 23.10 o 12 6 1 57.40 55.05 15.61 o 14 6 1 23.94 15.37 23.35 o -9 7 1 127.01 124.01 21.27 o -7 7 1 110.79 77.08 19.70 o -5 7 1 8.70 6.92 18.41 o -3 7 1 553.77 566.09 33.86 o -1 7 1 282.87 251.48 21.90 o 1 7 1 494.22 422.63 34.65 o 3 7 1 201.54 167.39 16.56 o 5 7 1 680.41 620.47 28.61 o 7 7 1 565.72 572.50 30.73 o -28 0 2 580.04 544.43 26.08 o -26 0 2 22.70 10.41 13.98 o -24 0 2 9.79 12.46 13.09 o -22 0 2 701.82 670.28 23.03 o -20 0 2 16.78 17.80 10.61 o -18 0 2 13.00 7.97 9.67 o -16 0 2 13760.92 14787.63 201.40 o -14 0 2 1293.10 1484.29 37.49 o -12 0 2 19.74 21.90 5.66 o -10 0 2 50.16 43.13 5.40 o -8 0 2 4724.60 5406.30 74.45 o -6 0 2 27846.79 27901.67 364.56 o -4 0 2 4861.46 4897.46 66.54 o -2 0 2 48305.41 43323.40 629.71 o 0 0 2 38638.85 39018.25 421.89 o 2 0 2 20603.93 20612.90 377.14 o 4 0 2 29370.84 28780.11 991.92 o 6 0 2 8321.52 5134.22 103.28 o 8 0 2 14249.67 13500.98 181.53 o 10 0 2 46240.29 45443.98 871.29 o 12 0 2 15520.74 14980.00 203.32 o 14 0 2 15012.58 13958.43 191.53 o 16 0 2 11717.36 11630.28 162.87 o 18 0 2 7210.08 7201.27 107.15 o 20 0 2 86.67 77.71 14.37 o 22 0 2 2085.71 2005.17 43.90 o 24 0 2 2983.65 2944.48 57.96 o 26 0 2 828.45 903.46 54.53 o -29 1 2 648.60 617.83 20.48 o -27 1 2 135.41 110.48 12.28 o -25 1 2 1763.70 1693.21 27.89 o -23 1 2 1806.99 1822.29 27.97 o -21 1 2 1888.89 1773.26 26.47 o -19 1 2 976.68 888.52 17.15 o -17 1 2 5538.14 5521.98 58.39 o -15 1 2 6561.49 6556.14 80.08 o -13 1 2 3594.67 3625.10 43.65 o -11 1 2 1986.15 1889.34 19.53 o -9 1 2 4136.76 3925.06 35.57 o -7 1 2 3347.93 3416.71 40.84 o -5 1 2 62401.46 57310.26 538.71 o -3 1 2 1903.33 1958.33 20.66 o -1 1 2 41755.86 40207.51 373.47 o 1 1 2 231.67 221.19 4.80 o 3 1 2 9994.73 10044.90 95.27 o 5 1 2 4303.85 4249.56 42.33 o 7 1 2 754.58 723.72 12.51 o 9 1 2 10296.83 10624.86 91.86 o 11 1 2 3136.83 3071.13 64.52 o 13 1 2 2085.64 1900.60 25.00 o 15 1 2 3307.87 3314.38 46.63 o 17 1 2 783.13 837.96 18.06 o 19 1 2 3773.13 3753.73 44.78 o 21 1 2 146.14 131.17 11.79 o 23 1 2 587.40 581.75 17.83 o 25 1 2 682.01 719.09 23.55 o -28 2 2 11.31 24.74 15.99 o -26 2 2 470.35 520.75 31.99 o -24 2 2 1807.54 1835.03 35.01 o -22 2 2 1784.79 1764.99 32.19 o -20 2 2 3662.24 3685.30 56.58 o -18 2 2 2269.40 2230.42 34.85 o -16 2 2 3832.45 3795.60 42.33 o -14 2 2 8376.43 8424.12 74.96 o -12 2 2 9538.39 9519.52 83.28 o -10 2 2 3930.72 3818.57 39.98 o -8 2 2 9012.38 9583.23 92.19 o -6 2 2 6097.16 6342.48 61.84 o -4 2 2 3186.46 3177.47 32.29 o -2 2 2 6084.00 6063.73 52.50 o 0 2 2 22.33 31.18 2.35 o 2 2 2 8.40 25.38 4.79 o 4 2 2 2816.36 3086.85 32.17 o 6 2 2 215.53 252.03 7.37 o 8 2 2 787.56 932.10 13.07 o 10 2 2 1946.77 2056.50 32.26 o 12 2 2 1631.37 1819.60 21.09 o 14 2 2 318.45 289.27 16.14 o 16 2 2 20.81 20.88 7.93 o 18 2 2 148.86 147.35 11.19 o 20 2 2 5.77 13.29 15.11 o 22 2 2 20.82 12.08 17.07 o 24 2 2 2.22 -2.11 17.52 o -27 3 2 1.66 16.91 21.07 o -25 3 2 3.34 -0.02 14.59 o -23 3 2 15.76 7.92 12.95 o -21 3 2 134.10 137.73 13.74 o -19 3 2 106.21 104.04 12.31 o -17 3 2 3321.86 3410.62 104.01 o -15 3 2 2315.50 2400.76 36.12 o -13 3 2 0.01 -0.45 7.48 o -11 3 2 617.54 634.78 12.40 o -9 3 2 134.43 136.93 6.22 o -7 3 2 817.88 819.95 16.36 o -5 3 2 101.97 109.16 6.59 o -3 3 2 101.73 137.56 5.93 o -1 3 2 4.19 3.39 3.01 o 1 3 2 2388.33 2566.95 28.57 o 3 3 2 545.28 523.25 14.50 o 5 3 2 359.34 307.58 12.85 o 7 3 2 2.23 -2.37 6.24 o 9 3 2 2045.51 2123.49 31.95 o 11 3 2 2.22 16.62 8.22 o 13 3 2 164.85 149.88 10.57 o 15 3 2 1.45 14.06 16.14 o 17 3 2 321.94 301.69 20.46 o 19 3 2 40.87 28.15 19.61 o 21 3 2 26.54 11.55 18.72 o 23 3 2 84.06 61.49 19.54 o -24 4 2 281.18 284.51 24.20 o -22 4 2 1312.78 1413.36 41.57 o -20 4 2 715.62 726.92 34.86 o -18 4 2 2495.37 2504.34 73.15 o -16 4 2 3467.44 3527.99 50.57 o -14 4 2 1551.34 1665.33 40.81 o -12 4 2 1537.82 1591.27 30.55 o -10 4 2 2269.28 2196.28 33.80 o -8 4 2 1660.99 1615.63 22.84 o -6 4 2 1907.70 1950.55 25.11 o -4 4 2 2745.36 2795.63 41.73 o -2 4 2 1289.91 1306.35 22.71 o 0 4 2 719.68 662.91 19.72 o 2 4 2 7.67 17.72 5.88 o 4 4 2 70.18 83.81 7.20 o 6 4 2 140.56 150.56 8.46 o 8 4 2 1403.31 1419.01 27.01 o 10 4 2 669.15 669.66 18.96 o 12 4 2 156.13 156.65 19.05 o 14 4 2 140.30 161.76 17.68 o 16 4 2 16.45 -0.31 17.88 o 18 4 2 15.71 24.58 18.41 o 20 4 2 95.43 82.40 21.29 o -21 5 2 40.89 37.66 22.00 o -19 5 2 4.31 11.64 17.10 o -17 5 2 1538.89 1663.23 62.42 o -15 5 2 81.41 83.30 11.35 o -13 5 2 1946.67 1924.94 41.57 o -11 5 2 62.54 71.02 9.60 o -9 5 2 142.53 140.54 12.17 o -7 5 2 554.32 567.81 21.84 o -5 5 2 1995.31 1870.14 31.65 o -3 5 2 2889.49 2769.97 40.61 o -1 5 2 2861.07 2861.28 41.27 o 1 5 2 3404.28 3315.61 57.45 o 3 5 2 1270.07 1234.41 31.71 o 5 5 2 30.59 67.06 17.91 o 7 5 2 3881.64 4006.48 55.26 o 9 5 2 311.68 297.24 18.34 o 11 5 2 6462.55 6327.40 83.17 o 13 5 2 1464.82 1471.93 40.07 o 15 5 2 874.79 941.60 35.44 o 17 5 2 773.93 758.46 131.94 o -18 6 2 310.68 339.81 44.17 o -16 6 2 6.64 2.18 21.35 o -14 6 2 256.18 272.69 18.85 o -12 6 2 57.66 68.80 18.85 o -10 6 2 52.39 51.43 23.51 o -8 6 2 774.51 799.42 23.76 o -6 6 2 232.78 237.88 15.61 o -4 6 2 1198.07 1166.97 50.06 o -2 6 2 926.15 877.09 42.02 o 0 6 2 1935.59 1951.23 43.70 o 2 6 2 1747.59 1739.67 53.64 o 4 6 2 566.92 545.47 24.27 o 6 6 2 3249.35 3270.99 62.32 o 8 6 2 2108.77 2037.33 47.03 o 10 6 2 1176.00 1237.86 38.91 o 12 6 2 1180.34 1210.92 57.21 o 14 6 2 1758.64 1793.47 72.36 o -9 7 2 637.94 747.24 45.33 o -7 7 2 1149.19 1068.43 51.95 o -5 7 2 221.11 224.43 30.60 o -3 7 2 498.96 478.53 36.49 o -1 7 2 4.26 -2.40 17.74 o 1 7 2 363.23 331.82 24.38 o 3 7 2 593.17 530.26 27.04 o 5 7 2 74.92 77.56 22.12 o -29 1 3 4.18 3.40 12.48 o -27 1 3 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