#------------------------------------------------------------------------------ #$Date: 2016-04-02 19:22:45 +0100 (Sat, 02 Apr 2016) $ #$Revision: 180780 $ #$URL: svn://www.crystallography.net/cod/hkl/2/01/11/2011142.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_2011142_Fobs loop_ _publ_author_name 'Shanmuga Sundara Raj, S.' 'Fun, Hoong-Kun' 'Zhao, Pu-Su' 'Jian, Fang-Fang' 'Lu, Lu-De' 'Yang, Xu-Jie' 'Wang, Xin' _publ_section_title ; Bis(2-aminopyridine-N)bis(benzoato-O)zinc ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 742 _journal_page_last 743 _journal_volume 56 _journal_year 2000 _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 112.336 _cell_angle_gamma 90.000 _cell_length_a 20.3597 _cell_length_b 9.9400 _cell_length_c 12.0064 _exptl_crystal_F_000 1024.00 _reflns_d_resolution_high 0.7426 _cod_data_source_file na1461Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' NA1461 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 338.81 _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 30837.27 33193.63 1596.48 o 4 0 0 9118.30 11526.14 710.15 o 6 0 0 1273.93 1922.89 168.88 o 8 0 0 6694.20 6653.61 371.15 o 10 0 0 6759.72 8993.75 501.29 o 12 0 0 8673.11 10205.92 567.83 o 14 0 0 1543.25 1948.70 120.40 o 16 0 0 317.51 345.48 50.36 o 18 0 0 884.43 1030.95 116.19 o 20 0 0 429.06 470.69 64.17 o 22 0 0 59.06 75.01 54.42 o 1 1 0 10867.30 14262.70 474.65 o 3 1 0 13.57 48.15 5.98 o 5 1 0 11067.67 15019.55 647.87 o 7 1 0 111.95 77.15 12.01 o 9 1 0 650.03 779.29 41.64 o 11 1 0 6033.88 7598.99 416.09 o 13 1 0 5156.11 6797.27 300.80 o 15 1 0 127.44 147.11 22.59 o 17 1 0 48.54 40.53 18.13 o 19 1 0 586.26 721.38 54.88 o 21 1 0 52.61 41.98 27.26 o 23 1 0 73.90 96.34 52.21 o 0 2 0 4299.54 6444.80 425.26 o 2 2 0 30.24 25.95 6.66 o 4 2 0 114789.42 154872.83 14641.27 o 6 2 0 7081.42 9785.37 424.57 o 8 2 0 1994.07 2632.59 120.02 o 10 2 0 260.53 458.45 29.55 o 12 2 0 3.23 21.79 13.72 o 14 2 0 87.99 70.84 17.66 o 16 2 0 263.59 289.51 28.37 o 18 2 0 16.64 -2.74 15.49 o 20 2 0 244.35 300.66 36.26 o 22 2 0 141.80 208.86 71.33 o 24 2 0 67.35 102.96 68.39 o 1 3 0 5706.11 7596.11 354.63 o 3 3 0 320.03 304.03 21.45 o 5 3 0 27712.54 35954.29 1508.64 o 7 3 0 13420.55 17551.12 605.57 o 9 3 0 15284.26 20937.32 905.36 o 11 3 0 3174.19 4055.86 183.85 o 13 3 0 2578.80 3197.32 148.54 o 15 3 0 3698.50 4802.32 218.45 o 17 3 0 1466.30 1886.10 104.24 o 19 3 0 1156.41 1383.79 94.13 o 21 3 0 129.41 128.33 38.90 o 23 3 0 231.76 337.55 86.78 o 0 4 0 1049.56 1447.47 104.88 o 2 4 0 4633.94 5597.56 263.50 o 4 4 0 326.88 344.78 24.97 o 6 4 0 3204.89 3853.71 167.59 o 8 4 0 1389.25 1980.99 78.58 o 10 4 0 1430.06 1956.41 89.71 o 12 4 0 3689.27 4953.83 245.45 o 14 4 0 4814.82 6284.51 310.65 o 16 4 0 44.78 71.29 24.98 o 18 4 0 440.36 566.93 53.03 o 20 4 0 31.33 23.75 29.31 o 22 4 0 104.66 158.58 45.57 o 24 4 0 129.22 204.44 77.22 o 1 5 0 182.43 326.95 25.15 o 3 5 0 2014.20 2943.82 144.16 o 5 5 0 1554.00 1984.85 100.64 o 7 5 0 45.13 25.40 10.55 o 9 5 0 3232.56 4453.50 169.63 o 11 5 0 1700.84 2297.29 141.28 o 13 5 0 247.72 302.40 38.48 o 15 5 0 1755.75 2273.30 141.05 o 17 5 0 62.93 101.79 38.83 o 19 5 0 120.63 174.58 45.05 o 21 5 0 148.92 171.48 45.30 o 23 5 0 4.29 2.53 33.29 o 0 6 0 477.64 432.40 43.97 o 2 6 0 4749.20 6507.33 309.36 o 4 6 0 4875.66 6384.16 303.29 o 6 6 0 6433.79 8421.23 397.07 o 8 6 0 5370.23 7339.53 347.72 o 10 6 0 6427.08 8740.78 391.90 o 12 6 0 171.05 205.27 32.71 o 14 6 0 984.08 1214.92 110.77 o 16 6 0 708.62 878.68 86.84 o 18 6 0 989.34 1090.10 100.02 o 20 6 0 473.55 665.33 77.06 o 22 6 0 280.68 286.13 54.24 o 1 7 0 175.43 195.46 23.86 o 3 7 0 3313.21 4778.55 231.39 o 5 7 0 4024.46 5713.14 274.34 o 7 7 0 1297.86 1946.07 122.33 o 9 7 0 1471.31 2171.38 155.24 o 11 7 0 180.14 288.62 30.80 o 13 7 0 20.70 44.42 25.08 o 15 7 0 19.11 26.58 33.17 o 17 7 0 135.81 245.28 51.70 o 19 7 0 98.70 184.10 49.00 o 21 7 0 261.77 346.34 60.96 o 0 8 0 530.02 843.76 77.19 o 2 8 0 1159.86 1467.08 81.58 o 4 8 0 279.83 297.81 29.71 o 6 8 0 1040.24 1253.77 87.15 o 8 8 0 51.27 59.72 27.13 o 10 8 0 321.65 434.70 47.76 o 12 8 0 1.69 2.46 21.50 o 14 8 0 162.87 188.58 43.88 o 16 8 0 0.38 30.53 36.30 o 18 8 0 3.23 21.67 35.64 o 1 9 0 3671.81 5172.40 252.77 o 3 9 0 2189.74 2914.20 149.42 o 5 9 0 755.92 977.53 73.40 o 7 9 0 12.81 9.88 24.75 o 9 9 0 1193.83 1663.24 137.92 o 11 9 0 413.75 576.86 68.87 o 13 9 0 513.30 665.90 78.20 o 15 9 0 216.95 278.80 57.66 o 17 9 0 212.76 297.78 57.93 o 0 10 0 9.22 7.04 24.60 o 2 10 0 10.02 9.25 21.51 o 4 10 0 607.71 792.55 66.50 o 6 10 0 5.44 7.07 21.34 o 8 10 0 1011.32 1443.46 102.38 o 10 10 0 305.36 455.21 64.03 o 12 10 0 206.13 266.10 52.97 o 14 10 0 214.93 318.58 60.50 o 1 11 0 279.73 351.06 44.57 o 3 11 0 24.10 38.73 26.94 o 5 11 0 107.34 146.43 34.40 o 7 11 0 25.94 40.41 30.69 o 9 11 0 1.81 0.74 31.60 o 11 11 0 3.56 48.44 38.44 o 13 11 0 92.73 104.96 44.68 o 0 12 0 156.16 193.41 75.01 o 2 12 0 4.36 31.67 36.66 o 4 12 0 248.55 310.28 47.12 o 6 12 0 208.38 293.08 54.42 o 8 12 0 214.95 219.36 48.79 o 10 12 0 127.46 190.05 50.76 o 1 13 0 359.86 443.99 66.93 o 3 13 0 135.25 177.23 66.92 o 5 13 0 31.24 29.42 52.21 o -23 1 1 125.51 151.29 40.02 o -21 1 1 404.43 395.11 41.15 o -19 1 1 14.47 25.63 18.52 o -17 1 1 444.42 399.80 33.04 o -15 1 1 431.69 400.11 30.36 o -13 1 1 1757.29 1590.88 70.08 o -11 1 1 1179.01 1144.13 51.50 o -9 1 1 8768.39 7982.49 313.29 o -7 1 1 6570.14 5848.88 230.66 o -5 1 1 10076.81 9658.01 345.89 o -3 1 1 55830.43 54642.61 2993.35 o -1 1 1 19024.02 16249.84 545.51 o 1 1 1 3090.22 3278.09 154.13 o 3 1 1 10426.01 10695.32 570.73 o 5 1 1 85.53 96.32 13.14 o 7 1 1 998.54 861.78 43.75 o 9 1 1 2795.72 2460.40 112.77 o 11 1 1 1542.27 1360.64 67.82 o 13 1 1 2730.97 2542.77 132.99 o 15 1 1 900.18 750.90 60.16 o 17 1 1 2091.40 1796.61 142.80 o 19 1 1 56.14 22.80 46.33 o 21 1 1 1209.70 1088.64 120.61 o 23 1 1 277.62 255.26 56.85 o -24 2 1 175.26 258.13 76.48 o -22 2 1 340.66 333.21 60.21 o -20 2 1 510.34 475.05 38.50 o -18 2 1 260.76 233.57 26.75 o -16 2 1 2795.17 2655.97 126.93 o -14 2 1 3039.10 2993.93 139.42 o -12 2 1 1326.95 1183.47 60.77 o -10 2 1 3766.48 3646.00 164.40 o -8 2 1 6435.47 6077.42 266.82 o -6 2 1 148.37 120.18 10.19 o -4 2 1 704.46 535.21 138.53 o -2 2 1 3042.85 2877.14 122.27 o 0 2 1 1087.23 1109.00 47.80 o 2 2 1 61370.23 62539.93 2878.41 o 4 2 1 50406.24 48137.13 1651.53 o 6 2 1 4248.49 3899.35 191.55 o 8 2 1 3205.86 3233.61 161.37 o 10 2 1 2330.62 2213.59 114.49 o 12 2 1 3214.17 2677.75 137.62 o 14 2 1 2112.51 1889.80 102.92 o 16 2 1 4106.16 3636.69 186.04 o 18 2 1 250.49 224.18 36.29 o 20 2 1 82.72 66.15 37.18 o 22 2 1 187.80 203.49 52.87 o 24 2 1 25.78 27.21 52.95 o -25 3 1 3.38 109.58 71.33 o -23 3 1 47.70 44.49 35.33 o -21 3 1 24.16 37.09 26.50 o -19 3 1 12.76 20.25 21.72 o -17 3 1 11.15 20.33 17.14 o -15 3 1 1846.26 1707.31 86.29 o -13 3 1 8.00 2.05 13.46 o -11 3 1 626.08 679.29 39.83 o -9 3 1 43.07 49.77 7.96 o -7 3 1 885.59 684.76 143.61 o -5 3 1 2915.17 2990.85 119.55 o -3 3 1 2497.17 2626.07 114.65 o -1 3 1 112.42 103.76 12.95 o 1 3 1 5555.33 5757.57 245.25 o 3 3 1 4967.27 4782.51 225.99 o 5 3 1 107.66 85.83 10.97 o 7 3 1 8.29 1.76 7.95 o 9 3 1 407.45 407.19 30.37 o 11 3 1 781.28 855.41 52.90 o 13 3 1 1.64 3.48 14.94 o 15 3 1 1176.59 1066.43 65.91 o 17 3 1 267.14 260.18 36.75 o 19 3 1 291.53 306.70 42.49 o 21 3 1 38.06 58.10 54.42 o 23 3 1 31.87 60.30 61.77 o -24 4 1 142.59 140.06 48.33 o -22 4 1 150.52 114.38 37.91 o -20 4 1 659.01 664.98 73.82 o -18 4 1 1395.10 1377.57 98.01 o -16 4 1 630.87 632.48 42.53 o -14 4 1 188.21 187.50 23.37 o -12 4 1 2965.43 2765.33 129.71 o -10 4 1 529.29 348.00 69.78 o -8 4 1 33.49 14.72 7.06 o -6 4 1 361.30 293.38 20.43 o -4 4 1 549.35 442.11 33.96 o -2 4 1 5157.30 5077.62 240.41 o 0 4 1 3031.96 2714.18 178.28 o 2 4 1 1724.27 1611.66 73.64 o 4 4 1 31.42 29.46 10.98 o 6 4 1 18292.67 19875.76 1138.69 o 8 4 1 16292.57 15792.45 581.37 o 10 4 1 3057.67 2954.90 132.62 o 12 4 1 5074.44 4687.14 205.84 o 14 4 1 359.20 369.39 42.26 o 16 4 1 295.06 217.31 32.68 o 18 4 1 354.59 313.79 40.56 o 20 4 1 299.97 275.73 48.06 o 22 4 1 62.82 108.11 72.81 o -23 5 1 336.00 323.35 58.21 o -21 5 1 336.88 287.91 49.79 o -19 5 1 892.68 801.94 80.72 o -17 5 1 466.63 478.40 58.29 o -15 5 1 1266.15 1298.06 88.58 o -13 5 1 502.66 496.40 35.87 o -11 5 1 3985.06 3405.51 156.71 o -9 5 1 895.92 894.73 38.13 o -7 5 1 6711.69 6769.31 320.32 o -5 5 1 3778.50 3623.14 174.83 o -3 5 1 3653.25 3763.37 181.08 o -1 5 1 6669.71 6700.27 316.84 o 1 5 1 4231.28 4097.88 196.77 o 3 5 1 3419.55 2967.10 142.62 o 5 5 1 21.53 11.79 11.85 o 7 5 1 8233.05 7982.33 370.08 o 9 5 1 4836.55 5137.18 209.66 o 11 5 1 6385.72 6234.58 350.44 o 13 5 1 259.82 224.35 36.02 o 15 5 1 104.02 83.61 27.63 o 17 5 1 261.41 246.24 37.74 o 19 5 1 792.14 706.75 77.04 o 21 5 1 181.15 169.22 52.21 o -22 6 1 16.74 63.81 41.28 o -20 6 1 24.07 35.30 37.86 o -18 6 1 2.99 0.54 29.87 o -16 6 1 0.27 2.21 36.77 o -14 6 1 15.96 15.22 29.68 o -12 6 1 146.18 144.06 24.01 o -10 6 1 3298.88 3416.51 160.49 o -8 6 1 432.78 567.71 33.72 o -6 6 1 558.56 621.69 40.45 o -4 6 1 836.52 882.32 51.79 o -2 6 1 3400.95 3585.59 174.97 o 0 6 1 994.42 950.87 54.40 o 2 6 1 12.07 26.01 14.03 o 4 6 1 63.03 48.30 10.28 o 6 6 1 161.71 167.78 22.54 o 8 6 1 96.07 59.36 17.96 o 10 6 1 429.02 451.71 36.73 o 12 6 1 706.24 675.72 58.46 o 14 6 1 2.33 9.01 25.27 o 16 6 1 68.00 49.47 26.46 o 18 6 1 51.44 51.46 32.82 o 20 6 1 40.91 50.59 38.22 o -21 7 1 2.70 40.50 40.20 o -19 7 1 316.76 303.67 57.32 o -17 7 1 196.55 240.86 51.59 o -15 7 1 177.38 157.03 43.36 o -13 7 1 420.98 401.31 56.73 o -11 7 1 1085.35 1088.33 63.30 o -9 7 1 176.32 194.90 33.98 o -7 7 1 3009.11 2901.50 172.15 o -5 7 1 1826.90 1692.16 90.21 o -3 7 1 1678.09 1690.21 89.92 o -1 7 1 885.41 857.72 52.72 o 1 7 1 987.02 999.30 59.18 o 3 7 1 1682.19 1711.90 91.03 o 5 7 1 2932.19 3006.59 150.81 o 7 7 1 4089.58 3930.39 193.95 o 9 7 1 625.66 644.99 82.69 o 11 7 1 83.98 81.66 22.36 o 13 7 1 691.22 713.64 65.59 o 15 7 1 923.27 821.46 84.24 o 17 7 1 260.96 234.65 52.55 o 19 7 1 234.94 222.41 49.29 o -20 8 1 46.85 75.12 41.35 o -18 8 1 354.31 336.32 60.30 o -16 8 1 521.20 465.12 64.48 o -14 8 1 754.34 795.43 85.28 o -12 8 1 850.25 812.78 81.89 o -10 8 1 379.22 368.24 44.34 o -8 8 1 1292.79 1409.72 95.15 o -6 8 1 9656.95 9622.40 531.85 o -4 8 1 3171.81 3111.09 156.44 o -2 8 1 1547.86 1464.45 81.25 o 0 8 1 2582.67 2437.26 125.67 o 2 8 1 1767.87 1699.89 92.18 o 4 8 1 581.35 606.74 44.61 o 6 8 1 836.84 782.17 69.93 o 8 8 1 265.01 266.48 38.30 o 10 8 1 108.76 119.69 25.06 o 12 8 1 798.35 822.28 56.98 o 14 8 1 146.76 173.30 44.35 o 16 8 1 52.29 79.38 43.94 o 18 8 1 463.70 394.60 63.24 o -17 9 1 247.23 216.81 56.28 o -15 9 1 19.24 36.73 36.00 o -13 9 1 44.67 36.01 37.16 o -11 9 1 166.83 148.70 42.56 o -9 9 1 24.25 7.72 26.59 o -7 9 1 8.72 10.11 21.98 o -5 9 1 682.58 713.13 58.99 o -3 9 1 8.24 17.09 17.00 o -1 9 1 68.42 69.23 20.81 o 1 9 1 83.20 90.29 23.06 o 3 9 1 78.64 68.50 20.69 o 5 9 1 1095.18 1216.97 87.25 o 7 9 1 1083.54 1107.48 91.16 o 9 9 1 109.73 89.85 31.19 o 11 9 1 6.65 10.61 21.15 o 13 9 1 293.67 286.47 54.08 o 15 9 1 0.39 17.62 34.79 o 17 9 1 1.80 22.54 37.97 o -16 10 1 3.65 49.05 41.04 o -14 10 1 142.29 147.14 48.35 o -12 10 1 331.41 365.02 62.61 o -10 10 1 582.59 612.63 75.65 o -8 10 1 452.68 397.16 57.38 o -6 10 1 21.15 10.36 21.58 o -4 10 1 458.60 420.89 46.00 o -2 10 1 2024.96 2142.12 136.24 o 0 10 1 642.33 714.93 52.21 o 2 10 1 155.00 158.27 30.63 o 4 10 1 24.46 26.65 23.99 o 6 10 1 66.24 67.58 28.37 o 8 10 1 155.25 119.32 33.10 o 10 10 1 166.37 209.69 41.27 o 12 10 1 63.57 94.71 42.71 o 14 10 1 114.98 74.29 39.68 o -13 11 1 426.65 371.59 64.32 o -11 11 1 310.46 330.67 58.73 o -9 11 1 300.39 310.34 55.09 o -7 11 1 395.82 357.57 56.02 o -5 11 1 69.99 54.72 31.18 o -3 11 1 5.89 11.60 23.21 o -1 11 1 463.81 543.93 55.43 o 1 11 1 954.19 1004.35 77.14 o 3 11 1 1097.64 1041.66 81.58 o 5 11 1 624.37 530.68 55.43 o 7 11 1 260.30 225.81 40.38 o 9 11 1 485.25 547.39 75.14 o 11 11 1 371.53 327.43 59.53 o -10 12 1 52.49 66.59 43.92 o -8 12 1 0.73 5.14 33.47 o -6 12 1 55.47 47.29 36.77 o -4 12 1 2.37 62.79 39.26 o -2 12 1 212.12 225.27 50.41 o 0 12 1 300.27 285.45 54.32 o 2 12 1 0.58 -3.26 29.63 o 4 12 1 1.28 -6.47 24.51 o 6 12 1 68.17 37.24 28.65 o 8 12 1 54.78 87.70 45.84 o 10 12 1 0.55 62.51 64.72 o -5 13 1 1.46 32.36 50.74 o -3 13 1 130.49 83.10 56.63 o -1 13 1 9.81 -6.62 32.04 o 1 13 1 6.69 45.53 36.88 o 3 13 1 138.01 162.22 47.48 o -26 0 2 385.83 430.21 117.67 o -24 0 2 377.50 372.12 100.75 o -22 0 2 500.80 423.60 92.66 o -20 0 2 317.86 296.69 47.56 o -18 0 2 334.64 322.02 35.27 o -16 0 2 2037.51 1940.26 119.35 o -14 0 2 4482.47 4183.88 239.94 o -12 0 2 32045.09 29485.89 1617.68 o -10 0 2 4633.79 4005.52 227.19 o -8 0 2 241.54 221.33 21.03 o -6 0 2 157.90 169.39 17.50 o -4 0 2 21805.67 20649.99 979.52 o -2 0 2 387.46 299.36 24.43 o 0 0 2 21357.51 21486.68 1255.62 o 2 0 2 4936.84 5312.60 512.58 o 4 0 2 37.83 102.22 30.89 o 6 0 2 87.63 113.99 35.30 o 8 0 2 2889.39 2426.85 246.36 o 10 0 2 1501.45 1220.04 135.32 o 12 0 2 5227.06 4984.61 495.67 o 14 0 2 2345.00 2236.38 241.21 o 16 0 2 486.80 352.26 72.07 o 18 0 2 1547.13 1392.13 169.14 o 20 0 2 1540.02 1412.72 178.70 o 22 0 2 78.61 65.45 64.72 o -25 1 2 75.60 69.04 54.57 o -23 1 2 119.24 130.83 49.66 o -21 1 2 178.00 214.93 38.37 o -19 1 2 306.70 277.77 27.55 o -17 1 2 633.01 636.20 41.39 o -15 1 2 118.55 125.91 16.71 o -13 1 2 1409.31 1340.10 60.06 o -11 1 2 5114.75 5173.56 206.06 o -9 1 2 124.49 134.92 12.33 o -7 1 2 236.61 198.97 13.75 o -5 1 2 1222.33 1248.36 46.84 o -3 1 2 845.91 926.46 56.44 o -1 1 2 33619.09 29580.06 1376.97 o 1 1 2 42086.39 43503.38 2913.06 o 3 1 2 4667.60 4745.63 241.36 o 5 1 2 1896.67 2165.71 124.36 o 7 1 2 2934.02 2938.38 167.00 o 9 1 2 2284.07 2245.31 165.41 o 11 1 2 685.85 572.66 56.33 o 13 1 2 736.64 617.88 68.03 o 15 1 2 263.01 295.51 47.83 o 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