#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2202515.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_2202515_Fobs loop_ _publ_author_name 'Zhu, Hai-Liang' 'Qu, Yang' 'You, Zhong-Lu' 'Wang, Zhen-Dong' 'Yang, Feng' 'Tan, Min-Yu' _publ_section_title ; Bis(2-aminopyridine)bis(4-fluorobenzoato)cadmium(II) ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1028 _journal_page_last m1030 _journal_volume 59 _journal_year 2003 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 95.167 _cell_angle_gamma 90.000 _cell_length_a 9.1852 _cell_length_b 11.7366 _cell_length_c 22.3281 _exptl_crystal_F_000 1160.00 _reflns_d_resolution_high 0.8400 _[local]_cod_data_source_file ci6285Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 030823d in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 312.82 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 32.33 54.01 10.97 o 4 0 0 184.79 156.97 22.79 o 6 0 0 2096.72 1980.65 75.53 o 8 0 0 1907.17 1913.98 88.61 o 10 0 0 459.16 427.86 59.50 o 1 1 0 8332.46 7826.99 311.23 o 2 1 0 12427.21 12515.11 74.84 o 3 1 0 16578.20 15745.71 117.13 o 4 1 0 1446.45 1411.84 36.52 o 5 1 0 8028.33 7461.05 93.87 o 6 1 0 21.57 25.24 13.23 o 7 1 0 2401.53 2374.96 95.33 o 8 1 0 42.10 27.38 15.60 o 9 1 0 5.71 -4.19 18.75 o 0 2 0 28152.47 27886.08 205.97 o 1 2 0 6509.96 6580.59 72.35 o 2 2 0 16340.50 16354.60 169.92 o 3 2 0 2769.38 2965.60 34.70 o 4 2 0 3.05 -8.29 8.82 o 5 2 0 1.04 -10.10 10.10 o 6 2 0 1997.68 2005.13 39.00 o 7 2 0 1182.00 1128.36 33.27 o 8 2 0 3862.50 4072.74 93.67 o 9 2 0 264.77 282.48 28.74 o 10 2 0 280.10 329.97 52.74 o 1 3 0 4860.04 4878.70 52.42 o 2 3 0 8902.07 8924.95 57.49 o 3 3 0 5913.56 6010.59 115.23 o 4 3 0 12443.03 12787.69 153.17 o 5 3 0 8064.85 8156.30 71.99 o 6 3 0 1903.98 1932.87 38.51 o 7 3 0 979.32 1007.97 31.57 o 8 3 0 53.96 33.14 24.33 o 9 3 0 209.03 204.92 32.07 o 10 3 0 32.81 45.04 26.90 o 0 4 0 15076.71 15034.58 100.32 o 1 4 0 9491.74 9265.50 65.11 o 2 4 0 15.99 23.77 8.07 o 3 4 0 5449.15 5666.54 66.02 o 4 4 0 306.68 337.26 30.09 o 5 4 0 712.38 726.67 23.24 o 6 4 0 49.65 36.09 15.09 o 7 4 0 3779.92 3715.08 69.62 o 8 4 0 1661.01 1707.60 66.36 o 9 4 0 642.46 709.21 59.50 o 10 4 0 8.24 0.01 26.30 o 1 5 0 62.29 85.53 11.53 o 2 5 0 10044.88 10229.18 83.94 o 3 5 0 460.08 433.26 16.77 o 4 5 0 7517.23 7181.83 124.35 o 5 5 0 577.18 600.02 28.24 o 6 5 0 2107.84 2105.99 62.56 o 7 5 0 11.80 10.95 22.05 o 8 5 0 98.67 71.39 28.90 o 9 5 0 20.02 15.41 41.14 o 10 5 0 84.53 65.23 30.68 o 0 6 0 14.92 20.73 13.55 o 1 6 0 18467.63 18076.95 129.18 o 2 6 0 198.58 218.96 15.41 o 3 6 0 2754.34 2732.51 39.01 o 4 6 0 142.07 112.22 19.10 o 5 6 0 179.26 182.26 20.91 o 6 6 0 142.38 124.43 25.65 o 7 6 0 3167.94 3341.94 93.30 o 8 6 0 131.22 166.95 30.82 o 9 6 0 405.26 421.54 43.05 o 1 7 0 526.04 498.70 25.44 o 2 7 0 2788.09 2765.67 60.77 o 3 7 0 18.65 20.87 17.42 o 4 7 0 6846.76 6797.87 140.77 o 5 7 0 1949.43 1937.69 95.10 o 6 7 0 624.90 666.60 36.88 o 7 7 0 0.19 -15.96 21.59 o 8 7 0 3.32 -14.28 22.88 o 9 7 0 4.53 -0.48 27.27 o 0 8 0 2578.18 2513.18 72.93 o 1 8 0 4128.29 4013.09 57.57 o 2 8 0 1685.17 1696.63 50.07 o 3 8 0 116.97 149.82 22.55 o 4 8 0 22.69 20.74 18.49 o 5 8 0 539.64 512.53 32.70 o 6 8 0 825.92 736.23 49.31 o 7 8 0 592.10 606.07 47.81 o 8 8 0 371.66 368.79 43.37 o 1 9 0 328.58 327.94 28.79 o 2 9 0 675.28 656.31 36.92 o 3 9 0 3031.67 3004.52 93.14 o 4 9 0 557.60 551.44 34.92 o 5 9 0 424.46 420.89 31.71 o 6 9 0 394.07 414.34 43.11 o 7 9 0 349.28 360.38 41.61 o 8 9 0 17.12 4.10 39.24 o 0 10 0 9017.08 8934.64 153.36 o 1 10 0 679.05 692.51 40.65 o 2 10 0 1157.09 1198.93 48.61 o 3 10 0 32.41 25.89 26.49 o 4 10 0 57.55 14.81 22.07 o 5 10 0 185.92 97.21 30.10 o 6 10 0 244.44 257.47 38.07 o 7 10 0 38.99 57.41 29.55 o 1 11 0 902.07 812.59 43.82 o 2 11 0 82.41 66.86 25.39 o 3 11 0 1275.41 1267.44 53.50 o 4 11 0 7.12 28.88 22.55 o 5 11 0 707.99 704.57 54.30 o 6 11 0 7.78 -19.63 25.05 o 0 12 0 1480.06 1496.25 104.22 o 1 12 0 116.78 73.35 24.92 o 2 12 0 582.45 658.04 83.69 o 3 12 0 3.43 -13.68 21.36 o 4 12 0 3.89 -25.58 25.58 o 5 12 0 17.33 44.90 29.78 o 1 13 0 150.25 164.43 30.19 o 2 13 0 106.58 137.21 28.17 o 3 13 0 527.60 475.32 50.27 o -9 0 1 578.23 584.41 64.14 o -7 0 1 2201.94 2237.20 84.39 o -5 0 1 6663.10 6279.10 116.46 o -3 0 1 1399.90 1424.52 41.35 o 1 0 1 20576.36 14920.30 133.76 o 3 0 1 3267.02 2933.85 65.40 o 5 0 1 2068.87 1874.74 67.51 o 7 0 1 710.04 667.11 52.74 o -10 1 1 393.28 475.54 66.25 o -9 1 1 274.81 266.04 26.88 o -8 1 1 2134.79 2189.80 48.42 o -7 1 1 309.90 283.09 19.36 o -6 1 1 72.07 64.37 14.52 o -5 1 1 553.03 503.36 22.87 o -4 1 1 6829.08 6453.32 105.83 o -3 1 1 86.24 101.15 8.36 o -2 1 1 24115.62 23185.91 161.15 o -1 1 1 423.61 386.75 34.81 o 0 1 1 18263.60 3635.89 3168.43 o 1 1 1 595.84 554.62 10.54 o 2 1 1 6736.93 6765.24 52.29 o 3 1 1 1124.57 1125.90 29.98 o 4 1 1 4130.98 3889.05 61.98 o 5 1 1 541.24 528.20 29.08 o 6 1 1 7866.58 7746.26 107.81 o 7 1 1 378.64 373.84 30.73 o 8 1 1 298.64 298.12 26.60 o 9 1 1 0.09 -12.36 15.47 o -10 2 1 151.96 177.64 44.73 o -9 2 1 123.48 165.41 43.04 o -8 2 1 96.64 195.02 24.80 o -7 2 1 2813.80 2809.62 49.57 o -6 2 1 1267.81 1241.14 38.49 o -5 2 1 5494.68 5331.80 90.50 o -4 2 1 2545.68 2521.68 34.38 o -3 2 1 3269.85 3146.87 38.08 o -2 2 1 8435.26 9165.47 136.49 o -1 2 1 2254.98 2416.78 23.63 o 0 2 1 17428.43 17654.17 78.65 o 1 2 1 2223.54 2277.34 25.93 o 2 2 1 14466.24 14704.48 149.77 o 3 2 1 14486.84 14405.79 85.82 o 4 2 1 581.99 532.44 18.73 o 5 2 1 7.69 8.32 11.35 o 6 2 1 374.70 325.87 23.24 o 7 2 1 23.95 4.27 12.26 o 8 2 1 106.23 132.27 17.47 o 9 2 1 245.31 234.93 26.92 o 10 2 1 233.73 241.43 29.76 o -10 3 1 78.81 36.29 35.87 o -9 3 1 469.06 455.82 41.17 o -8 3 1 1219.26 1263.19 57.58 o -7 3 1 48.12 35.02 14.37 o -6 3 1 62.83 58.34 12.95 o -5 3 1 2546.78 2471.58 39.20 o -4 3 1 6496.87 6209.61 56.55 o -3 3 1 8323.85 8464.99 109.87 o -2 3 1 5920.63 5793.01 59.62 o -1 3 1 30562.24 30662.08 198.97 o 0 3 1 711.72 684.31 15.31 o 1 3 1 323.32 336.01 9.68 o 2 3 1 27.02 18.72 10.88 o 3 3 1 2625.53 2807.83 60.60 o 4 3 1 1944.44 1920.71 29.05 o 5 3 1 7269.49 7324.92 68.72 o 6 3 1 2924.98 2834.24 42.29 o 7 3 1 802.22 817.36 31.07 o 8 3 1 527.91 617.28 31.85 o 9 3 1 675.28 701.76 50.42 o 10 3 1 3.86 11.08 23.72 o -10 4 1 16.53 1.49 24.45 o -9 4 1 175.92 155.93 29.84 o -8 4 1 1785.52 1826.09 68.92 o -7 4 1 101.99 75.82 23.90 o -6 4 1 3015.61 2869.62 46.89 o -5 4 1 1626.31 1584.39 32.41 o -4 4 1 620.75 551.95 19.43 o -3 4 1 79.85 119.28 44.85 o -2 4 1 11.09 4.67 9.33 o -1 4 1 449.30 456.63 16.99 o 0 4 1 9159.87 9360.69 99.98 o 1 4 1 1045.65 962.95 26.77 o 2 4 1 7226.47 7129.51 62.55 o 3 4 1 4402.87 4596.45 68.33 o 4 4 1 11835.53 12279.63 157.38 o 5 4 1 207.86 212.45 17.54 o 6 4 1 215.69 205.12 19.95 o 7 4 1 26.96 28.95 18.99 o 8 4 1 196.59 173.98 28.78 o 9 4 1 316.50 274.57 34.51 o 10 4 1 678.57 686.55 52.88 o -10 5 1 33.06 42.99 29.68 o -9 5 1 461.12 470.33 43.86 o -8 5 1 0.85 -20.89 21.39 o -7 5 1 297.84 256.46 31.77 o -6 5 1 10.14 9.96 14.89 o -5 5 1 4696.54 4740.16 82.59 o -4 5 1 363.59 327.11 16.76 o -3 5 1 8737.49 8937.66 115.60 o -2 5 1 21.86 55.33 11.75 o -1 5 1 14334.42 14606.25 225.32 o 0 5 1 11.68 -1.23 9.11 o 1 5 1 780.88 681.92 16.14 o 2 5 1 1644.30 1679.66 39.50 o 3 5 1 17.55 10.14 9.21 o 4 5 1 1600.57 1579.44 29.55 o 5 5 1 1764.55 1738.64 55.14 o 6 5 1 2.48 11.32 15.80 o 7 5 1 5138.21 5027.62 84.93 o 8 5 1 21.63 33.04 23.43 o 9 5 1 93.49 113.84 28.60 o 10 5 1 3.88 -13.54 25.91 o -9 6 1 4.60 -2.84 25.21 o -8 6 1 849.63 825.98 52.05 o -7 6 1 170.47 131.71 28.10 o -6 6 1 1441.69 1408.41 44.45 o -5 6 1 14.17 22.20 16.53 o -4 6 1 1430.43 1346.88 39.94 o -3 6 1 133.00 143.00 14.23 o -2 6 1 924.39 1029.87 25.91 o -1 6 1 592.88 652.05 22.58 o 0 6 1 5031.66 4815.15 51.66 o 1 6 1 1288.56 1414.30 24.63 o 2 6 1 13889.26 14009.57 167.42 o 3 6 1 153.07 200.21 20.58 o 4 6 1 3397.77 3388.97 63.17 o 5 6 1 891.82 883.92 35.98 o 6 6 1 749.57 662.92 33.91 o 7 6 1 205.00 231.29 33.38 o 8 6 1 576.68 507.31 50.21 o 9 6 1 16.33 -4.35 30.80 o -9 7 1 572.49 605.55 57.81 o -8 7 1 12.44 -24.31 24.53 o -7 7 1 31.51 10.50 26.36 o -6 7 1 66.76 58.76 25.52 o -5 7 1 381.13 399.04 27.92 o -4 7 1 323.69 326.68 25.87 o -3 7 1 5473.81 5520.94 82.28 o -2 7 1 1739.57 1753.87 35.65 o -1 7 1 5960.20 6155.64 67.76 o 0 7 1 141.57 132.02 14.21 o 1 7 1 1226.78 1239.80 34.45 o 2 7 1 12.92 31.33 18.92 o 3 7 1 1387.43 1482.90 44.65 o 4 7 1 204.20 214.04 26.53 o 5 7 1 3366.91 3392.97 219.63 o 6 7 1 880.97 920.54 40.74 o 7 7 1 443.05 436.05 41.01 o 8 7 1 99.28 105.54 28.88 o 9 7 1 363.03 382.13 43.12 o -8 8 1 401.26 376.18 41.74 o -7 8 1 838.93 898.94 57.57 o -6 8 1 616.18 630.42 46.52 o -5 8 1 926.77 930.79 40.19 o -4 8 1 699.31 694.59 46.73 o -3 8 1 18.05 27.93 18.65 o -2 8 1 669.01 609.11 32.75 o -1 8 1 4.62 4.51 13.31 o 0 8 1 1574.38 1517.36 34.35 o 1 8 1 1175.13 1080.28 35.10 o 2 8 1 2733.85 2724.03 108.98 o 3 8 1 1041.61 997.26 40.85 o 4 8 1 454.97 474.34 31.25 o 5 8 1 404.20 414.49 30.52 o 6 8 1 0.53 -16.94 23.41 o 7 8 1 83.35 64.39 28.11 o 8 8 1 74.29 61.41 28.90 o -8 9 1 108.96 123.44 33.94 o -7 9 1 2.73 2.47 24.53 o -6 9 1 101.03 96.74 29.80 o -5 9 1 91.30 67.13 26.85 o -4 9 1 286.24 309.26 28.07 o -3 9 1 570.65 576.78 34.14 o -2 9 1 4621.77 4591.89 86.37 o -1 9 1 1673.08 1831.85 55.17 o 0 9 1 1870.16 1897.13 48.96 o 1 9 1 153.08 141.96 23.62 o 2 9 1 18.82 19.80 20.01 o 3 9 1 1008.30 994.55 43.68 o 4 9 1 883.62 806.21 51.78 o 5 9 1 484.68 477.71 33.50 o 6 9 1 1015.68 957.92 58.09 o 7 9 1 336.26 393.67 43.58 o 8 9 1 388.51 403.00 45.11 o -7 10 1 350.75 328.81 42.05 o -6 10 1 33.20 8.99 25.77 o -5 10 1 746.83 718.29 51.85 o -4 10 1 105.33 62.27 22.23 o -3 10 1 190.64 190.86 26.14 o -2 10 1 258.14 229.89 27.85 o -1 10 1 1930.06 1935.38 107.58 o 0 10 1 162.14 210.97 25.02 o 1 10 1 1373.80 1350.18 53.49 o 2 10 1 36.30 37.45 21.27 o 3 10 1 2065.84 2080.05 62.97 o 4 10 1 31.03 43.10 21.91 o 5 10 1 264.71 285.14 37.89 o 6 10 1 11.92 25.59 26.90 o 7 10 1 0.65 -2.19 26.37 o -6 11 1 9.10 -16.26 27.50 o -5 11 1 1.33 29.10 28.94 o -4 11 1 1090.80 1106.45 64.40 o -3 11 1 51.89 59.57 23.01 o -2 11 1 1295.31 1294.28 59.04 o -1 11 1 47.60 34.49 22.63 o 0 11 1 761.19 764.96 36.94 o 1 11 1 61.54 43.25 23.64 o 2 11 1 179.01 170.01 27.80 o 3 11 1 0.65 0.90 22.00 o 4 11 1 312.41 300.86 31.72 o 5 11 1 15.38 1.10 26.67 o 6 11 1 685.32 617.01 54.10 o -5 12 1 435.87 463.97 66.46 o -4 12 1 170.72 117.98 46.20 o -3 12 1 31.98 36.03 24.12 o -2 12 1 24.98 27.91 22.61 o -1 12 1 155.80 151.97 30.32 o 0 12 1 6.49 8.08 22.65 o 1 12 1 633.95 647.87 42.32 o 2 12 1 27.69 13.01 22.90 o 3 12 1 1192.34 1130.04 53.41 o 4 12 1 44.94 29.35 37.98 o 5 12 1 209.22 198.67 38.49 o -4 13 1 318.90 335.54 46.99 o -3 13 1 106.51 75.45 33.64 o -2 13 1 657.20 696.33 45.85 o -1 13 1 48.12 58.81 25.77 o 0 13 1 145.91 215.24 38.33 o 1 13 1 115.20 93.74 27.49 o 2 13 1 27.06 13.94 25.33 o 3 13 1 21.02 9.38 23.99 o -10 0 2 116.67 169.20 47.68 o -8 0 2 179.35 222.82 24.61 o -4 0 2 5180.89 4787.91 85.66 o -2 0 2 624.06 575.08 12.96 o 0 0 2 56.12 3.88 2.74 o 4 0 2 30469.08 29898.40 285.66 o 6 0 2 5303.67 5310.29 127.85 o 8 0 2 55.61 -0.42 27.43 o -10 1 2 21.69 54.43 43.46 o -9 1 2 729.85 776.82 68.78 o -8 1 2 285.70 322.30 27.56 o -7 1 2 1659.09 1691.56 38.12 o -6 1 2 36.76 29.01 11.46 o -5 1 2 588.08 503.01 18.24 o -4 1 2 1466.47 1505.13 25.57 o -3 1 2 2260.21 2087.31 29.20 o -2 1 2 3287.55 3372.27 31.51 o -1 1 2 19378.09 19254.95 118.66 o 0 1 2 4149.49 3774.09 228.45 o 1 1 2 60709.79 57884.20 631.94 o 2 1 2 1117.71 1079.03 26.73 o 3 1 2 21371.21 21209.42 323.43 o 4 1 2 206.57 179.70 19.80 o 5 1 2 4814.97 4853.34 97.47 o 6 1 2 994.74 979.19 83.12 o 7 1 2 3308.85 3092.05 104.86 o 8 1 2 119.30 44.31 31.22 o 9 1 2 687.60 729.23 38.44 o 10 1 2 165.57 224.40 36.01 o -8 2 2 915.85 960.89 48.18 o -7 2 2 646.94 612.03 28.58 o -6 2 2 760.92 692.55 34.88 o -5 2 2 4489.01 4679.38 120.12 o -4 2 2 7333.37 7295.25 66.31 o -3 2 2 10897.83 11117.23 75.98 o -2 2 2 24297.47 25236.05 161.06 o -1 2 2 97.51 108.66 10.11 o 0 2 2 6768.08 6901.90 67.93 o 1 2 2 723.64 671.98 14.62 o 2 2 2 914.40 988.87 22.05 o 3 2 2 9194.56 9290.46 67.72 o 4 2 2 17878.63 17805.80 150.37 o 5 2 2 3384.02 3366.14 48.30 o 6 2 2 2574.02 2520.32 72.41 o 7 2 2 141.95 156.70 17.58 o 8 2 2 218.18 208.40 20.86 o 9 2 2 182.51 185.34 21.73 o 10 2 2 223.57 216.68 37.29 o -10 3 2 345.80 373.43 56.12 o -9 3 2 56.89 86.86 27.44 o -8 3 2 561.84 587.40 42.04 o -7 3 2 947.11 920.23 43.88 o -6 3 2 1281.12 1254.48 35.06 o -5 3 2 3533.02 3439.77 55.30 o -4 3 2 8.01 4.72 9.44 o -3 3 2 7679.29 8306.42 80.94 o -2 3 2 174.59 164.63 15.53 o -1 3 2 9.35 136.90 79.23 o 0 3 2 615.61 557.55 14.13 o 1 3 2 3763.32 3652.79 33.78 o 2 3 2 5584.29 5401.39 66.57 o 3 3 2 1251.71 1118.22 19.60 o 4 3 2 3997.82 4090.86 41.96 o 5 3 2 6.04 -4.30 9.39 o 6 3 2 764.42 744.84 23.40 o 7 3 2 2213.34 2126.94 47.51 o 8 3 2 1807.43 1829.84 47.45 o 9 3 2 1216.12 1235.96 49.63 o 10 3 2 480.90 590.08 46.40 o -10 4 2 0.13 35.44 35.02 o -9 4 2 40.01 45.20 24.38 o -8 4 2 25.91 18.33 22.82 o -7 4 2 857.82 847.32 46.22 o -6 4 2 8.31 -4.37 11.97 o -5 4 2 2533.81 2473.88 40.17 o -4 4 2 7320.50 7810.91 88.52 o -3 4 2 19884.36 21126.73 238.38 o -2 4 2 4377.68 4310.23 49.82 o -1 4 2 12788.59 12899.71 79.95 o 0 4 2 2508.78 2574.94 31.45 o 1 4 2 2401.83 2532.60 32.07 o 2 4 2 5671.34 5864.33 58.27 o 3 4 2 6189.43 6230.78 78.38 o 4 4 2 1848.76 1922.67 31.49 o 5 4 2 7904.41 7695.32 117.54 o 6 4 2 279.91 275.88 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