#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/27/2202702.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_2202702_Fobs loop_ _publ_author_name 'Zhu, Hai-Liang' 'Shao, Si-Chang' 'Ma, Ji-Long' 'Qiu, Xiao-Yang' 'Sun, Lin' 'Yang, Song' _publ_section_title ; Dibenzoato-di(2-aminopyridine)nickel(II) ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m843 _journal_page_last m844 _journal_volume 59 _journal_year 2003 _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 101.280 _cell_angle_gamma 90.000 _cell_length_a 25.0970 _cell_length_b 10.9910 _cell_length_c 17.4990 _exptl_crystal_F_000 2032.00 _reflns_d_resolution_high 0.7828 _[local]_cod_data_source_file lh6101Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 4 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 417.45 _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 113879.37 84668.41 1743.56 o 6 0 0 3666.20 3620.51 35.21 o 8 0 0 55550.79 51563.88 598.31 o 10 0 0 5194.57 5397.87 52.34 o 12 0 0 20474.09 20054.89 185.53 o 14 0 0 4082.62 4611.77 46.25 o 16 0 0 13549.90 13175.18 124.14 o 18 0 0 4661.72 4417.08 45.78 o 20 0 0 110.97 129.69 5.86 o 22 0 0 153.77 141.24 6.60 o 24 0 0 3517.38 3417.91 90.97 o 26 0 0 3547.36 3588.65 97.47 o 28 0 0 867.87 989.47 44.19 o 30 0 0 659.68 719.00 38.34 o 1 1 0 47125.12 37101.36 554.20 o 3 1 0 9431.01 11185.21 132.79 o 5 1 0 121.26 96.77 2.02 o 7 1 0 8097.95 8212.19 64.42 o 9 1 0 2444.13 2460.80 32.92 o 11 1 0 2408.95 2746.23 20.50 o 13 1 0 6197.75 6050.80 45.44 o 15 1 0 74.01 63.36 2.81 o 17 1 0 6156.98 5895.13 41.70 o 19 1 0 2.89 5.87 2.42 o 21 1 0 1108.99 1188.44 12.16 o 23 1 0 1.08 2.60 6.93 o 25 1 0 2051.72 2069.95 45.71 o 27 1 0 1.93 15.31 9.42 o 29 1 0 920.41 994.77 31.62 o 31 1 0 2.66 -5.53 10.14 o 0 2 0 105879.95 99222.09 1032.26 o 2 2 0 291.83 295.94 3.31 o 4 2 0 50.34 80.03 2.85 o 6 2 0 42632.87 44084.94 308.62 o 8 2 0 2670.04 2966.19 22.36 o 10 2 0 2362.92 2916.56 31.24 o 12 2 0 4909.77 5317.89 98.71 o 14 2 0 481.55 504.44 11.78 o 16 2 0 375.69 410.55 8.17 o 18 2 0 7.54 3.91 3.40 o 20 2 0 548.62 592.02 10.40 o 22 2 0 0.67 4.42 4.11 o 24 2 0 47.60 40.63 9.18 o 26 2 0 304.70 294.97 17.03 o 28 2 0 5.12 -1.17 9.11 o 30 2 0 85.77 107.78 13.94 o 1 3 0 2227.76 2164.57 16.42 o 3 3 0 7313.99 7714.87 61.82 o 5 3 0 20979.12 22140.75 173.48 o 7 3 0 22.21 25.33 1.68 o 9 3 0 3271.51 3015.52 29.03 o 11 3 0 4812.05 4556.75 47.44 o 13 3 0 1535.89 1437.64 19.13 o 15 3 0 832.04 802.84 17.57 o 17 3 0 4496.10 4278.47 36.72 o 19 3 0 153.64 143.97 4.96 o 21 3 0 1118.43 1155.09 12.74 o 23 3 0 69.34 88.80 10.57 o 25 3 0 1645.39 1626.61 57.91 o 27 3 0 0.08 4.94 9.09 o 29 3 0 648.51 692.43 26.81 o 0 4 0 22347.62 23711.01 243.59 o 2 4 0 113.45 123.58 4.09 o 4 4 0 16726.86 17742.60 139.77 o 6 4 0 87.74 104.78 4.17 o 8 4 0 14315.72 14479.13 100.72 o 10 4 0 1467.40 1302.72 12.13 o 12 4 0 2117.50 1488.58 18.89 o 14 4 0 795.16 678.72 13.47 o 16 4 0 2516.01 2628.25 43.19 o 18 4 0 1463.53 1373.21 46.72 o 20 4 0 1804.16 1721.92 21.02 o 22 4 0 173.57 172.49 8.28 o 24 4 0 2463.27 2380.87 50.72 o 26 4 0 70.90 77.89 11.30 o 28 4 0 228.67 226.83 17.03 o 30 4 0 82.01 117.27 19.82 o 1 5 0 837.99 763.75 8.90 o 3 5 0 1905.50 2003.77 16.41 o 5 5 0 15415.62 17795.28 140.87 o 7 5 0 6137.47 6543.34 54.44 o 9 5 0 23.88 20.39 3.13 o 11 5 0 749.31 660.85 8.27 o 13 5 0 743.00 716.10 9.02 o 15 5 0 850.71 854.74 10.39 o 17 5 0 104.25 97.12 4.43 o 19 5 0 0.90 3.92 3.74 o 21 5 0 691.36 651.59 10.61 o 23 5 0 238.97 237.90 16.70 o 25 5 0 5.11 0.62 9.05 o 27 5 0 2.80 9.03 10.11 o 29 5 0 9.41 9.10 16.41 o 0 6 0 3445.40 3800.95 42.92 o 2 6 0 1659.28 1954.72 15.45 o 4 6 0 2091.65 2886.42 26.67 o 6 6 0 70.15 56.99 3.27 o 8 6 0 514.27 403.61 10.09 o 10 6 0 343.28 291.89 5.98 o 12 6 0 1983.43 1918.13 47.96 o 14 6 0 817.46 800.49 10.18 o 16 6 0 1033.62 1019.42 16.55 o 18 6 0 69.71 51.73 4.33 o 20 6 0 81.61 69.03 5.17 o 22 6 0 304.34 305.46 21.53 o 24 6 0 674.59 629.82 32.00 o 26 6 0 222.80 214.11 23.39 o 28 6 0 76.87 64.98 19.01 o 1 7 0 14779.63 15955.27 243.03 o 3 7 0 4529.15 4551.34 34.79 o 5 7 0 11806.16 12672.45 102.95 o 7 7 0 5164.50 5463.56 47.83 o 9 7 0 9813.87 10505.55 75.96 o 11 7 0 1566.36 1587.76 15.77 o 13 7 0 2813.10 2971.85 25.54 o 15 7 0 999.25 1049.03 14.11 o 17 7 0 1678.12 1554.11 16.57 o 19 7 0 55.11 48.40 4.50 o 21 7 0 1006.61 1031.78 22.30 o 25 7 0 399.91 399.95 30.87 o 27 7 0 29.10 20.47 16.73 o 0 8 0 1067.69 1225.17 37.44 o 2 8 0 1943.08 1824.31 21.15 o 4 8 0 3118.28 3139.67 35.84 o 6 8 0 280.90 317.94 7.21 o 8 8 0 4828.41 5171.13 46.47 o 10 8 0 6588.49 6954.43 52.87 o 12 8 0 193.31 202.00 6.19 o 14 8 0 123.15 91.43 4.63 o 16 8 0 1394.20 1368.08 15.54 o 18 8 0 132.20 116.83 6.00 o 20 8 0 470.82 485.36 10.32 o 22 8 0 73.30 69.31 10.34 o 1 9 0 646.13 672.22 11.75 o 3 9 0 4153.35 4147.16 93.10 o 5 9 0 6.79 3.79 3.99 o 7 9 0 80.25 66.67 4.79 o 9 9 0 421.40 402.98 10.73 o 11 9 0 19.74 34.97 4.14 o 13 9 0 28.76 17.56 4.11 o 15 9 0 298.09 271.30 8.09 o 17 9 0 114.55 120.73 6.94 o 19 9 0 30.42 30.05 5.44 o 21 9 0 8.08 -7.05 8.76 o 0 10 0 1079.10 1128.89 23.38 o 2 10 0 1.70 -2.13 4.88 o 4 10 0 3385.55 3561.88 41.67 o 6 10 0 114.72 121.12 6.80 o 8 10 0 486.55 517.90 10.97 o 10 10 0 2506.18 2427.31 41.13 o 12 10 0 1384.89 1485.12 18.22 o 14 10 0 276.08 314.50 13.25 o 16 10 0 706.05 722.86 13.40 o 18 10 0 217.52 228.74 8.42 o 20 10 0 336.80 335.62 15.20 o 1 11 0 1706.37 1663.71 22.07 o 3 11 0 965.47 912.65 16.85 o 5 11 0 4395.63 4359.65 130.85 o 7 11 0 281.21 325.88 12.51 o 9 11 0 2703.84 2886.01 33.68 o 11 11 0 106.26 112.14 6.38 o 13 11 0 2342.45 2576.49 52.64 o 15 11 0 19.09 22.18 7.25 o 17 11 0 1332.67 1431.29 27.43 o 19 11 0 123.12 103.23 7.36 o 0 12 0 1514.59 1469.35 37.53 o 2 12 0 140.58 125.36 9.50 o 4 12 0 1692.19 1701.05 29.11 o 6 12 0 57.39 61.16 7.93 o 8 12 0 1175.05 1217.06 34.76 o 10 12 0 21.66 17.02 6.09 o 12 12 0 347.69 379.47 13.17 o 14 12 0 67.99 58.67 9.98 o 16 12 0 493.05 511.52 12.14 o 1 13 0 69.35 55.01 8.21 o 3 13 0 16.08 23.53 6.72 o 5 13 0 786.55 783.31 19.75 o 7 13 0 326.85 347.66 14.18 o 9 13 0 50.00 56.00 7.72 o 11 13 0 0.35 -3.55 6.64 o -31 1 1 103.87 94.25 13.50 o -29 1 1 23.55 34.00 11.02 o -27 1 1 1310.40 1304.07 35.47 o -25 1 1 326.85 307.71 17.06 o -23 1 1 680.24 602.85 21.13 o -21 1 1 140.49 153.19 10.90 o -19 1 1 5129.60 4921.71 35.64 o -17 1 1 407.51 380.60 5.87 o -15 1 1 4383.07 4172.82 32.87 o -13 1 1 7783.12 8304.58 82.66 o -11 1 1 13058.31 13189.10 256.27 o -9 1 1 3231.16 3599.12 45.96 o -7 1 1 10726.65 11336.58 147.63 o -5 1 1 46662.94 49853.03 348.01 o -3 1 1 58096.53 55916.86 1434.52 o -1 1 1 30518.15 32379.87 261.98 o 1 1 1 15452.01 17073.56 110.40 o 3 1 1 38732.01 41668.82 596.71 o 7 1 1 4804.55 5065.23 36.58 o 9 1 1 11619.03 11218.25 122.33 o 11 1 1 59843.95 58592.21 521.78 o 13 1 1 8705.46 9343.63 63.33 o 15 1 1 2955.92 2645.97 20.82 o 17 1 1 18.97 22.40 2.78 o 19 1 1 38.14 29.52 2.80 o 21 1 1 188.86 144.92 5.29 o 23 1 1 2764.52 2673.07 22.71 o 25 1 1 65.40 79.01 11.08 o 27 1 1 759.12 839.30 27.97 o 29 1 1 66.60 63.97 13.00 o 31 1 1 203.66 204.95 17.17 o -30 2 1 418.36 451.80 22.71 o -28 2 1 1740.28 1798.02 44.03 o -26 2 1 700.48 664.77 24.34 o -24 2 1 151.24 152.61 12.67 o -22 2 1 1311.53 1267.28 38.83 o -20 2 1 2405.68 2418.40 20.22 o -18 2 1 3947.82 3792.53 28.73 o -16 2 1 1389.81 1294.75 14.51 o -14 2 1 739.94 660.06 87.40 o -12 2 1 354.71 236.79 4.46 o -10 2 1 1304.71 1008.35 9.28 o -8 2 1 877.57 980.46 13.65 o -6 2 1 15730.33 15438.37 105.97 o -4 2 1 8437.98 9329.11 73.81 o -2 2 1 47155.06 50732.76 406.00 o 0 2 1 22655.80 25250.65 175.73 o 2 2 1 74518.90 74176.11 547.62 o 4 2 1 41654.22 42690.65 556.43 o 6 2 1 76535.68 75647.98 530.01 o 8 2 1 4789.42 4526.20 33.12 o 10 2 1 16777.66 16800.97 166.19 o 12 2 1 5458.88 4961.68 66.49 o 14 2 1 1862.15 1700.44 27.80 o 16 2 1 2288.95 2263.78 27.15 o 18 2 1 1343.50 1301.48 13.10 o 20 2 1 1987.88 1767.66 46.21 o 22 2 1 867.48 825.33 10.37 o 24 2 1 354.18 345.19 17.33 o 26 2 1 530.09 568.09 22.62 o 28 2 1 755.39 727.68 26.59 o 30 2 1 365.58 361.58 21.08 o -29 3 1 83.85 79.09 12.94 o -27 3 1 602.07 578.22 23.64 o -25 3 1 39.10 41.82 11.86 o -23 3 1 142.99 143.85 16.73 o -21 3 1 265.64 249.77 9.30 o -19 3 1 35.59 40.85 3.31 o -17 3 1 3833.22 3903.35 49.02 o -15 3 1 476.55 480.87 7.24 o -13 3 1 1716.56 2107.23 22.54 o -11 3 1 4688.41 4813.96 57.49 o -9 3 1 19.45 24.55 1.72 o -7 3 1 9.74 31.35 4.92 o -5 3 1 910.46 875.24 10.52 o -3 3 1 1144.94 1337.25 31.97 o -1 3 1 960.55 907.12 9.49 o 1 3 1 2186.16 2304.76 17.45 o 3 3 1 606.15 524.69 16.38 o 5 3 1 11.19 4.27 1.30 o 7 3 1 5298.86 5806.30 56.07 o 9 3 1 54.31 60.06 4.44 o 11 3 1 2126.72 2667.06 27.68 o 13 3 1 2637.97 2432.92 42.57 o 15 3 1 66.98 60.83 3.52 o 17 3 1 611.86 513.50 10.12 o 19 3 1 57.38 48.19 3.63 o 21 3 1 188.48 206.82 8.35 o 23 3 1 26.36 28.59 5.32 o 25 3 1 3.09 3.44 8.10 o 27 3 1 60.56 72.31 11.71 o 29 3 1 72.40 79.61 17.87 o -30 4 1 136.83 120.47 14.92 o -28 4 1 327.14 309.29 19.10 o -26 4 1 415.06 371.33 18.94 o -24 4 1 527.34 546.42 21.63 o -22 4 1 1180.74 1131.57 30.19 o -20 4 1 4334.25 4326.03 47.52 o -18 4 1 8.43 17.67 3.44 o -16 4 1 1502.75 1544.43 16.71 o -14 4 1 131.69 118.64 3.91 o -12 4 1 384.10 445.38 6.37 o -10 4 1 1168.20 1117.42 10.67 o -8 4 1 377.22 469.40 5.86 o -6 4 1 23105.30 26407.56 206.74 o -4 4 1 21055.68 23601.29 193.02 o -2 4 1 555.40 508.52 7.84 o 0 4 1 124.42 76.57 1.87 o 2 4 1 3663.31 3352.63 25.20 o 4 4 1 3975.65 5058.98 39.11 o 6 4 1 15243.67 16930.82 117.26 o 8 4 1 3187.69 3893.65 29.59 o 10 4 1 33.07 53.78 8.56 o 12 4 1 192.02 146.33 5.32 o 14 4 1 114.34 120.17 5.82 o 16 4 1 1305.68 1374.13 14.43 o 18 4 1 258.01 260.80 7.87 o 20 4 1 3516.06 3443.26 37.69 o 22 4 1 575.48 579.16 9.61 o 24 4 1 216.07 219.92 15.64 o 26 4 1 149.30 139.94 13.85 o 28 4 1 275.37 275.43 18.28 o -29 5 1 1.15 5.83 11.08 o -27 5 1 1637.49 1713.99 43.59 o -25 5 1 707.85 655.41 25.04 o -23 5 1 4238.73 4343.35 132.88 o -21 5 1 12.68 9.10 5.86 o -19 5 1 5528.54 5452.46 75.01 o -17 5 1 33.89 35.67 3.51 o -15 5 1 763.54 765.24 13.65 o -13 5 1 3377.73 3318.48 26.71 o -11 5 1 5904.38 5589.42 41.70 o -9 5 1 7502.15 8210.43 59.03 o -7 5 1 10153.11 10760.74 86.83 o -5 5 1 13111.33 13713.63 109.46 o -3 5 1 29407.35 32687.03 255.12 o -1 5 1 38430.70 42109.00 331.53 o 1 5 1 2299.98 2271.82 16.99 o 3 5 1 29693.97 33574.86 229.13 o 5 5 1 7383.11 7629.19 66.07 o 7 5 1 21378.38 24015.24 165.75 o 9 5 1 3963.76 4136.82 31.83 o 11 5 1 5350.66 4901.04 44.85 o 13 5 1 236.81 240.14 8.00 o 15 5 1 3734.55 3515.94 45.07 o 17 5 1 517.10 490.27 13.99 o 19 5 1 4235.25 4204.32 76.11 o 21 5 1 35.43 35.09 4.32 o 23 5 1 3897.53 3881.51 53.04 o 25 5 1 36.56 35.58 15.43 o 27 5 1 710.87 730.21 38.83 o -28 6 1 34.50 48.25 16.73 o -26 6 1 1218.44 1300.24 44.67 o -24 6 1 255.30 267.78 20.71 o -22 6 1 1742.61 1835.02 61.16 o -20 6 1 380.36 355.85 18.55 o -18 6 1 4912.01 4771.88 71.92 o -16 6 1 1360.79 1320.62 15.33 o -14 6 1 1690.56 1606.05 20.07 o -12 6 1 507.52 538.69 14.12 o -10 6 1 13601.02 14049.17 99.36 o -8 6 1 2690.40 2960.70 28.75 o -6 6 1 20435.64 20782.25 164.63 o -4 6 1 1213.96 1197.01 13.46 o -2 6 1 26447.61 27918.92 218.60 o 0 6 1 143.25 189.44 4.67 o 2 6 1 27554.68 30018.40 206.06 o 4 6 1 0.99 9.91 1.87 o 6 6 1 26841.09 28727.13 226.11 o 8 6 1 895.75 1027.57 12.96 o 10 6 1 14748.07 15551.36 109.57 o 12 6 1 1226.77 1139.71 35.09 o 14 6 1 1293.39 1221.32 19.53 o 16 6 1 1964.44 1906.22 38.46 o 18 6 1 4818.25 4697.03 88.11 o 20 6 1 578.99 552.47 15.87 o 22 6 1 1512.88 1519.92 18.91 o 24 6 1 124.00 116.31 18.36 o 26 6 1 469.58 469.96 32.81 o -27 7 1 31.42 37.36 17.22 o -25 7 1 3.91 6.66 15.27 o -23 7 1 82.33 77.66 12.28 o -21 7 1 18.64 8.87 7.24 o -19 7 1 0.39 0.60 4.28 o -17 7 1 1172.22 1071.75 13.51 o -15 7 1 34.28 24.54 4.36 o -13 7 1 117.46 118.63 4.59 o -11 7 1 808.30 727.71 9.50 o -9 7 1 1037.21 1040.94 35.19 o -7 7 1 2118.13 2259.86 68.88 o -5 7 1 372.93 421.70 7.93 o -3 7 1 38.43 21.70 2.91 o -1 7 1 30.36 54.68 3.81 o 1 7 1 2112.74 2182.06 21.13 o 3 7 1 1268.15 1188.33 14.35 o 5 7 1 2557.84 2884.23 89.37 o 7 7 1 5402.64 5455.75 56.26 o 9 7 1 373.52 445.17 7.43 o 11 7 1 196.86 186.98 5.60 o 13 7 1 45.53 56.71 3.98 o 15 7 1 904.71 869.64 11.50 o 17 7 1 76.40 67.36 4.66 o 19 7 1 728.56 650.42 11.43 o 21 7 1 21.67 20.84 5.28 o 23 7 1 2.24 -10.40 13.73 o 25 7 1 45.58 48.08 17.22 o -26 8 1 175.09 155.63 23.39 o -24 8 1 89.44 109.98 20.31 o -20 8 1 3.32 -8.68 7.26 o -18 8 1 2076.79 2006.41 27.13 o -16 8 1 184.97 180.40 6.02 o -14 8 1 1194.57 1106.23 13.16 o -12 8 1 432.31 418.23 9.28 o -10 8 1 1169.07 1254.97 18.60 o -8 8 1 1088.48 1044.85 15.01 o -6 8 1 4085.53 4215.90 46.89 o -4 8 1 719.23 728.86 12.92 o -2 8 1 1295.07 1286.85 16.44 o 0 8 1 279.26 302.52 7.34 o 2 8 1 2191.45 2147.87 23.92 o 4 8 1 214.23 247.04 6.17 o 6 8 1 2671.56 2727.63 27.03 o 8 8 1 175.23 172.45 5.76 o 10 8 1 1581.63 1624.19 16.69 o 12 8 1 493.95 479.27 10.67 o 14 8 1 1142.32 1047.04 13.72 o 16 8 1 6.70 -1.09 3.98 o 18 8 1 397.88 359.84 14.68 o 20 8 1 46.18 41.97 6.57 o 22 8 1 67.32 85.79 11.71 o -21 9 1 21.36 -1.20 8.36 o -19 9 1 866.12 904.52 14.63 o -17 9 1 1021.45 988.87 14.14 o -15 9 1 1195.84 1267.08 15.08 o -13 9 1 10.71 27.29 3.87 o -11 9 1 3761.11 3894.04 32.84 o -9 9 1 190.28 150.80 6.13 o -7 9 1 1721.75 1821.37 24.45 o -5 9 1 1177.60 1165.81 18.00 o -3 9 1 810.76 750.23 13.75 o -1 9 1 6436.04 6458.23 101.97 o 1 9 1 10297.78 10600.37 96.02 o 3 9 1 248.45 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