#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/38/2013831.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_2013831_Fobs loop_ _publ_author_name 'Liu, Bing-Xin' 'Xu, Duan-Jun' _publ_section_title ; Poly[[bis(1H-benzimidazole-\kN^3^)cadmium(II)]-\m-aqua-\m-succinato-\k^2^O^1^:O^4^] ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m39 _journal_page_last m41 _journal_volume 60 _journal_year 2004 _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 97.415 _cell_angle_gamma 90.000 _cell_length_a 13.1406 _cell_length_b 14.0664 _cell_length_c 9.7823 _exptl_crystal_F_000 968.00 _reflns_d_resolution_high 0.7700 _[local]_cod_data_source_file ob1153Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' bx65 in C 2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 345.65 _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 2 0 0 1737.97 1718.16 4.59 o 4 0 0 7682.14 6984.15 51.80 o 6 0 0 11950.82 11738.34 30.94 o 8 0 0 23509.19 24862.65 117.03 o 10 0 0 4695.35 4629.74 10.69 o 12 0 0 9261.62 9260.75 43.71 o 14 0 0 5502.14 5320.72 30.30 o 16 0 0 4520.95 4702.78 16.21 o 1 1 0 45250.81 2003.84 112.69 o 3 1 0 25444.32 26421.05 212.62 o 5 1 0 18463.69 18821.27 51.83 o 7 1 0 33899.05 36692.45 94.58 o 9 1 0 9110.42 8834.94 19.70 o 11 1 0 7598.96 7464.51 26.14 o 13 1 0 7088.81 7092.82 24.18 o 15 1 0 2906.55 2863.67 14.47 o 0 2 0 21071.97 23418.39 374.95 o 2 2 0 44763.63 50817.97 493.10 o 4 2 0 41836.07 45667.45 297.39 o 6 2 0 16241.05 16740.64 49.05 o 8 2 0 18406.30 19074.28 56.51 o 10 2 0 5624.45 5662.81 37.66 o 12 2 0 6996.50 7009.92 24.08 o 14 2 0 4784.91 4684.31 19.72 o 16 2 0 1651.12 1689.64 8.41 o 1 3 0 11991.83 11931.28 93.06 o 3 3 0 61442.45 70305.42 507.11 o 5 3 0 48175.73 54126.08 309.01 o 7 3 0 3857.95 3563.31 28.64 o 9 3 0 8720.00 8645.85 47.40 o 11 3 0 13982.86 14253.32 27.53 o 13 3 0 3173.82 3168.44 13.36 o 15 3 0 2128.10 2155.60 13.04 o 0 4 0 2079.41 1687.57 12.76 o 2 4 0 10914.60 11197.60 37.72 o 4 4 0 43175.79 47701.15 270.68 o 6 4 0 20859.61 22374.58 71.08 o 8 4 0 17800.19 18295.29 66.78 o 10 4 0 9911.90 9815.59 11.94 o 12 4 0 1624.14 1712.48 19.11 o 14 4 0 2640.63 2510.03 8.31 o 16 4 0 2591.34 2683.01 19.70 o 1 5 0 22164.38 23229.18 95.15 o 3 5 0 28977.56 31342.72 167.77 o 5 5 0 8499.70 8492.72 55.95 o 7 5 0 17914.28 18415.66 121.56 o 9 5 0 6509.72 6794.81 23.71 o 11 5 0 4871.24 4781.06 14.70 o 13 5 0 1641.24 1618.96 20.05 o 15 5 0 5006.49 5037.08 36.52 o 0 6 0 42133.37 45757.68 592.86 o 2 6 0 14251.47 14790.57 117.20 o 4 6 0 5119.24 4989.54 39.53 o 6 6 0 8639.73 8768.42 85.80 o 8 6 0 12449.84 12764.51 44.75 o 10 6 0 7351.37 7452.58 33.89 o 12 6 0 3692.19 3643.07 9.75 o 14 6 0 2839.90 2940.16 19.63 o 1 7 0 15801.45 16096.95 71.73 o 3 7 0 15513.89 16271.44 38.37 o 5 7 0 9249.33 9132.21 55.00 o 7 7 0 6408.76 6434.70 17.63 o 9 7 0 3474.95 3428.17 24.00 o 11 7 0 5613.21 5571.79 47.30 o 13 7 0 2848.87 2954.09 44.45 o 15 7 0 2197.04 2301.22 10.92 o 0 8 0 6811.50 6605.51 53.84 o 2 8 0 17512.16 18013.18 139.15 o 4 8 0 11315.47 11247.51 76.09 o 6 8 0 7280.29 7492.03 13.15 o 8 8 0 102.65 111.88 4.77 o 10 8 0 9828.82 9742.89 51.08 o 12 8 0 4482.47 4528.91 48.80 o 14 8 0 2259.86 2307.21 32.16 o 1 9 0 5980.77 5863.22 7.12 o 3 9 0 12470.25 12303.00 82.48 o 5 9 0 5223.95 5216.22 37.34 o 7 9 0 3401.49 3510.53 23.23 o 9 9 0 6158.61 6128.11 44.70 o 11 9 0 4368.05 4394.37 19.21 o 13 9 0 2443.96 2499.16 23.76 o 0 10 0 5214.34 4834.47 13.56 o 2 10 0 7631.49 7581.90 32.73 o 4 10 0 8863.63 8957.42 67.27 o 6 10 0 3270.42 3207.26 8.94 o 8 10 0 8867.21 8754.39 34.62 o 10 10 0 1146.52 1184.14 8.03 o 12 10 0 1459.81 1461.92 12.65 o 14 10 0 1586.86 1607.46 18.29 o 1 11 0 8685.89 8562.59 30.08 o 3 11 0 749.95 691.96 9.10 o 5 11 0 6196.47 6185.22 22.65 o 7 11 0 8583.72 8614.72 65.70 o 9 11 0 4152.19 4107.42 24.29 o 11 11 0 1093.44 1150.51 7.02 o 13 11 0 784.16 758.52 22.46 o 0 12 0 9118.46 9055.60 92.17 o 2 12 0 2785.48 2641.82 23.36 o 4 12 0 3874.91 3943.59 12.49 o 6 12 0 5393.80 5387.17 46.96 o 8 12 0 4221.89 4054.94 54.05 o 10 12 0 1176.75 1215.45 12.91 o 12 12 0 1629.37 1612.74 17.32 o 1 13 0 3944.80 3835.41 33.00 o 3 13 0 4081.73 3975.93 25.66 o 5 13 0 4336.65 4282.97 45.90 o 7 13 0 4014.57 4003.92 24.98 o 9 13 0 1493.58 1472.67 16.92 o 11 13 0 608.38 622.34 10.00 o 0 14 0 3344.53 3153.66 171.71 o 2 14 0 3676.55 3506.62 56.79 o 4 14 0 3934.53 3934.88 29.62 o 6 14 0 3185.83 3233.75 25.49 o 8 14 0 644.11 628.34 10.37 o 10 14 0 2113.25 2107.36 20.16 o 1 15 0 4905.55 4725.74 98.32 o 3 15 0 2551.91 2355.89 88.15 o 5 15 0 2273.16 2204.89 38.16 o 7 15 0 870.34 837.87 8.89 o 9 15 0 2311.68 2386.86 28.13 o 0 16 0 2347.06 2319.68 21.92 o 2 16 0 2915.15 2894.35 18.37 o 4 16 0 2263.76 2332.65 15.04 o 6 16 0 1342.25 1283.84 23.65 o 8 16 0 2572.91 2631.45 29.51 o 1 17 0 2375.13 2417.68 29.24 o 3 17 0 2365.30 2384.78 13.92 o 5 17 0 1163.67 1164.52 10.39 o 0 18 0 347.45 365.38 19.06 o 2 18 0 2972.76 2902.09 36.82 o -17 1 1 54.97 56.61 6.78 o -15 1 1 41.00 60.67 5.27 o -13 1 1 156.63 134.55 5.82 o -11 1 1 1434.33 1421.98 6.89 o -9 1 1 1553.65 1473.71 6.85 o -7 1 1 114.52 85.26 4.53 o -5 1 1 2292.15 2348.47 4.57 o -3 1 1 2950.81 3111.18 24.78 o -1 1 1 2309.52 2220.76 40.07 o 1 1 1 466.96 423.62 5.16 o 3 1 1 1038.77 984.97 10.41 o 5 1 1 1265.22 1311.30 4.09 o 7 1 1 96.38 106.93 6.36 o 9 1 1 153.30 175.16 7.17 o 11 1 1 207.06 195.77 5.38 o 13 1 1 515.16 475.97 5.85 o 15 1 1 18.90 26.51 7.93 o -16 2 1 0.70 6.96 5.75 o -14 2 1 537.11 508.27 8.52 o -12 2 1 558.48 510.50 5.18 o -10 2 1 174.10 152.78 3.57 o -8 2 1 5989.14 6431.06 29.38 o -6 2 1 78.11 71.27 2.17 o -4 2 1 11127.48 12111.10 27.29 o -2 2 1 2515.93 2784.74 19.43 o 0 2 1 60.33 57.88 1.73 o 2 2 1 30468.26 34197.71 104.00 o 4 2 1 5490.11 5582.68 16.12 o 6 2 1 373.68 353.92 3.53 o 8 2 1 501.39 548.30 5.63 o 10 2 1 118.47 101.66 4.33 o 12 2 1 203.70 225.07 8.01 o 14 2 1 0.29 8.45 5.61 o 16 2 1 364.14 371.65 7.15 o -15 3 1 34.77 49.21 5.46 o -13 3 1 163.34 145.61 4.81 o -11 3 1 97.69 86.41 4.03 o -9 3 1 643.48 582.73 4.23 o -7 3 1 517.43 478.24 4.65 o -5 3 1 0.75 8.53 2.07 o -3 3 1 1016.55 906.64 5.61 o -1 3 1 14412.79 15229.64 71.33 o 1 3 1 32029.29 36734.30 202.95 o 3 3 1 5096.08 5320.49 19.73 o 5 3 1 2770.02 2979.64 17.47 o 7 3 1 100.23 105.35 4.12 o 9 3 1 238.33 231.81 5.63 o 11 3 1 750.02 750.94 13.95 o 13 3 1 12.16 13.30 5.58 o 15 3 1 81.20 105.43 7.43 o -16 4 1 97.55 111.64 6.19 o -14 4 1 15.39 22.07 6.52 o -12 4 1 125.51 105.99 5.93 o -10 4 1 398.92 400.99 5.54 o -8 4 1 19.63 33.05 3.28 o -6 4 1 2911.97 3086.45 13.58 o -4 4 1 5585.87 5985.73 17.45 o -2 4 1 3292.37 3451.25 8.99 o 0 4 1 6432.64 6390.45 7.81 o 2 4 1 6496.88 6935.34 6.04 o 4 4 1 4966.35 5231.49 34.69 o 6 4 1 358.01 346.71 5.56 o 8 4 1 16.45 20.46 6.96 o 10 4 1 171.17 182.03 4.61 o 12 4 1 766.48 751.74 6.32 o 14 4 1 72.92 83.89 5.68 o 16 4 1 10.44 17.31 6.75 o -15 5 1 33.91 51.24 7.37 o -13 5 1 19.35 26.30 5.61 o -11 5 1 145.05 146.82 5.55 o -9 5 1 1174.67 1073.49 6.38 o -7 5 1 1696.98 1750.10 7.77 o -5 5 1 662.16 674.82 7.13 o -3 5 1 7807.87 8678.99 58.21 o -1 5 1 90.91 101.59 3.06 o 1 5 1 65.77 83.10 4.82 o 3 5 1 594.56 680.15 3.82 o 5 5 1 49.29 31.27 2.79 o 7 5 1 1739.22 1909.18 44.21 o 9 5 1 2514.47 2469.46 24.17 o 11 5 1 1500.32 1398.67 12.51 o 13 5 1 326.62 334.63 6.14 o 15 5 1 105.66 111.95 7.44 o -16 6 1 172.77 182.37 6.94 o -14 6 1 123.09 111.86 8.72 o -12 6 1 265.50 249.86 6.80 o -10 6 1 916.38 908.00 5.22 o -8 6 1 21.85 38.42 4.68 o -6 6 1 3778.84 3949.35 19.16 o -4 6 1 0.27 7.68 2.11 o -2 6 1 1090.09 1098.49 3.91 o 0 6 1 4139.60 4591.48 7.13 o 2 6 1 48.25 74.22 3.52 o 4 6 1 3124.98 3302.74 34.03 o 6 6 1 76.71 65.17 3.49 o 8 6 1 950.68 1024.63 5.58 o 10 6 1 2668.20 2562.68 12.79 o 12 6 1 246.92 248.74 5.71 o 14 6 1 14.10 16.79 8.18 o -15 7 1 165.00 151.41 7.68 o -13 7 1 558.41 576.43 11.67 o -11 7 1 139.64 160.08 7.92 o -9 7 1 300.62 284.46 4.86 o -7 7 1 80.29 85.42 7.62 o -5 7 1 660.65 655.00 6.38 o -3 7 1 571.71 556.64 3.37 o -1 7 1 2494.62 2602.80 14.15 o 1 7 1 472.79 483.03 4.56 o 3 7 1 1032.62 1069.67 4.69 o 5 7 1 888.78 839.24 7.60 o 7 7 1 296.40 312.38 6.31 o 9 7 1 980.83 936.41 7.69 o 11 7 1 77.25 74.64 5.94 o 13 7 1 212.07 206.43 6.07 o 15 7 1 11.17 15.89 8.37 o -14 8 1 18.61 15.82 6.35 o -12 8 1 2.06 11.89 5.71 o -10 8 1 78.46 75.27 4.84 o -8 8 1 2451.34 2387.44 8.19 o -6 8 1 80.53 75.76 2.86 o -4 8 1 884.53 940.82 10.28 o -2 8 1 3874.20 3780.30 18.46 o 0 8 1 161.07 143.99 4.47 o 2 8 1 2895.38 3111.07 10.95 o 4 8 1 689.74 730.85 10.48 o 6 8 1 28.86 33.19 5.35 o 8 8 1 170.24 176.89 5.06 o 10 8 1 0.02 14.05 8.76 o 12 8 1 121.70 104.94 6.35 o 14 8 1 148.63 147.21 7.60 o -13 9 1 74.65 69.87 6.04 o -11 9 1 1340.51 1365.27 12.30 o -9 9 1 60.18 65.04 4.94 o -7 9 1 65.42 74.50 5.15 o -5 9 1 407.93 422.80 4.79 o -3 9 1 775.56 838.64 10.44 o -1 9 1 581.07 572.72 3.62 o 1 9 1 21.79 25.92 3.40 o 3 9 1 268.49 261.44 5.33 o 5 9 1 1593.13 1692.20 40.21 o 7 9 1 25.28 36.01 6.10 o 9 9 1 110.52 108.15 5.69 o 11 9 1 98.21 92.70 7.28 o 13 9 1 2.89 16.60 7.66 o -14 10 1 310.08 298.87 10.61 o -12 10 1 411.61 398.13 7.91 o -10 10 1 34.98 42.13 4.60 o -8 10 1 164.57 160.93 5.24 o -6 10 1 155.21 166.87 3.94 o -4 10 1 206.79 244.47 3.97 o -2 10 1 466.92 515.87 5.11 o 0 10 1 14.27 29.01 6.94 o 2 10 1 40.34 44.95 3.47 o 4 10 1 765.75 696.27 11.00 o 6 10 1 1.15 -2.28 5.30 o 8 10 1 16.03 18.37 5.40 o 10 10 1 167.90 157.11 5.87 o 12 10 1 91.34 109.75 7.96 o -13 11 1 166.15 180.95 6.43 o -11 11 1 93.46 87.84 5.06 o -9 11 1 24.18 23.86 5.82 o -7 11 1 189.21 188.36 4.47 o -5 11 1 93.56 101.95 5.11 o -3 11 1 75.71 77.81 4.89 o -1 11 1 244.70 251.49 3.76 o 1 11 1 3.17 8.30 5.90 o 3 11 1 102.82 92.85 6.09 o 5 11 1 128.71 120.81 5.72 o 7 11 1 4.20 9.56 6.15 o 9 11 1 134.28 130.55 8.53 o 11 11 1 3.32 7.17 9.07 o 13 11 1 59.07 73.69 7.12 o -12 12 1 21.69 25.58 7.07 o -10 12 1 266.31 274.75 6.07 o -8 12 1 91.59 78.69 8.81 o -6 12 1 78.98 89.96 5.27 o -4 12 1 11.26 20.24 3.93 o -2 12 1 184.64 172.97 4.77 o 0 12 1 371.85 343.08 7.31 o 2 12 1 147.41 170.98 14.06 o 4 12 1 1423.46 1404.84 16.24 o 6 12 1 0.76 6.22 6.83 o 8 12 1 14.52 16.92 6.60 o 10 12 1 231.78 219.38 9.07 o 12 12 1 191.10 186.40 6.22 o -11 13 1 180.30 178.41 7.36 o -9 13 1 0.95 3.98 6.77 o -7 13 1 48.11 57.26 6.47 o -5 13 1 83.34 79.61 4.17 o -3 13 1 0.86 7.82 6.92 o -1 13 1 48.00 49.09 3.11 o 1 13 1 11.82 26.13 7.62 o 3 13 1 351.99 358.80 7.78 o 5 13 1 933.20 885.11 7.93 o 7 13 1 149.86 149.12 7.93 o 9 13 1 3.03 28.22 7.30 o 11 13 1 18.53 21.93 13.55 o -10 14 1 18.43 21.48 8.06 o -8 14 1 13.86 16.53 6.65 o -6 14 1 255.16 248.09 9.48 o -4 14 1 12.65 25.27 8.66 o -2 14 1 131.18 123.04 6.57 o 0 14 1 3.15 5.17 4.28 o 2 14 1 848.40 830.68 12.30 o 4 14 1 248.60 251.57 12.27 o 6 14 1 94.53 109.08 10.50 o 8 14 1 62.35 74.67 7.98 o 10 14 1 37.34 56.61 8.28 o -9 15 1 14.52 13.88 6.36 o -7 15 1 128.78 136.49 5.83 o -5 15 1 217.39 213.86 4.75 o -3 15 1 84.85 82.85 9.48 o -1 15 1 310.21 273.90 9.49 o 1 15 1 1567.77 1546.26 17.45 o 3 15 1 4.45 7.92 8.14 o 5 15 1 29.13 36.26 11.32 o 7 15 1 39.44 49.50 8.71 o 9 15 1 171.82 174.27 9.44 o -8 16 1 84.02 107.90 6.55 o -6 16 1 485.12 488.90 6.60 o -4 16 1 59.85 46.17 9.10 o -2 16 1 10.25 12.26 6.25 o 0 16 1 293.31 283.57 16.67 o 2 16 1 8.96 5.02 8.75 o 4 16 1 12.51 -1.76 7.84 o 6 16 1 15.79 30.23 8.02 o -5 17 1 3.32 -4.87 8.08 o -3 17 1 666.24 661.40 11.28 o -1 17 1 0.14 7.04 11.42 o 1 17 1 9.71 -11.26 11.42 o 3 17 1 232.34 245.72 12.55 o 5 17 1 63.80 84.63 8.62 o -2 18 1 30.20 26.56 12.52 o 0 18 1 1.83 8.06 24.11 o 2 18 1 0.01 1.55 10.22 o -16 0 2 2758.36 2705.86 15.38 o -14 0 2 2440.04 2403.55 24.77 o -12 0 2 2319.19 2396.37 19.01 o -10 0 2 15449.00 15205.07 94.59 o -8 0 2 11948.18 11716.30 43.44 o -6 0 2 150.94 69.14 7.46 o -4 0 2 4567.65 4261.97 32.00 o -2 0 2 57176.27 63341.62 482.69 o 0 0 2 119471.74 153785.75 1104.93 o 2 0 2 78.02 89.19 22.81 o 4 0 2 18047.74 18760.93 42.13 o 6 0 2 20719.36 21664.75 112.07 o 8 0 2 218.73 208.94 14.15 o 10 0 2 3300.11 3127.13 12.46 o 12 0 2 11579.92 11341.01 120.46 o 14 0 2 3695.19 3710.62 19.61 o 16 0 2 2360.86 2469.63 14.58 o -17 1 2 1299.29 1283.44 14.01 o -15 1 2 2083.54 2149.48 11.29 o -13 1 2 6934.13 6642.78 20.78 o -11 1 2 3392.69 3390.93 12.19 o -9 1 2 11212.67 11243.26 57.36 o -7 1 2 21552.26 23632.52 67.50 o -5 1 2 1421.13 1043.98 8.00 o -3 1 2 10399.71 10289.31 67.97 o -1 1 2 23342.35 24388.25 176.46 o 1 1 2 18836.42 19703.05 37.49 o 3 1 2 13847.17 14167.53 31.73 o 5 1 2 23377.50 24402.38 57.55 o 7 1 2 8641.08 8444.96 23.34 o 9 1 2 6849.64 6570.20 10.95 o 11 1 2 3401.69 3335.36 18.02 o 13 1 2 3896.25 3889.03 12.32 o 15 1 2 1968.10 1919.54 23.75 o -16 2 2 1237.08 1215.98 9.95 o -14 2 2 3711.51 3747.39 19.99 o -12 2 2 4645.86 4588.63 30.73 o -10 2 2 3229.60 3084.81 16.28 o -8 2 2 11560.25 11835.01 35.38 o -6 2 2 15244.25 15311.71 57.92 o -4 2 2 22145.19 22687.89 142.13 o -2 2 2 22203.88 22960.26 168.89 o 0 2 2 16323.57 17317.73 86.92 o 2 2 2 8844.24 8679.84 47.47 o 4 2 2 25548.71 26884.63 94.33 o 6 2 2 4230.83 3831.22 7.71 o 8 2 2 17695.38 18088.60 138.95 o 10 2 2 1886.13 1940.72 12.03 o 12 2 2 7248.19 7183.44 33.66 o 14 2 2 1885.89 1913.33 8.98 o 16 2 2 1588.70 1627.78 13.75 o -15 3 2 2807.65 2888.06 18.92 o -13 3 2 2954.50 2879.94 10.31 o -11 3 2 7381.95 7324.49 42.23 o -9 3 2 1418.90 1383.82 8.92 o -7 3 2 18211.53 18713.14 40.27 o -5 3 2 30820.82 32510.86 93.83 o -3 3 2 15994.84 15992.07 56.30 o -1 3 2 27.65 38.58 2.73 o 1 3 2 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