#------------------------------------------------------------------------------ #$Date: 2009-05-05 17:46:52 +0300 (Tue, 05 May 2009) $ #$Revision: 697 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2218583.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_2218583_Fobs loop_ _publ_author_name 'Venegas-Yazigi, Diego' 'Castillo, Carolina' 'Paredes-Garc\'ia, Ver\'onica' 'Vega, Andr\'es' 'Spodine, Evgenia' _publ_section_title ; 2-(2-Pyridylamino)pyridinium tetrachloridozincate(II) ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m777 _journal_page_last m778 _journal_volume 64 _journal_year 2008 _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 101.128 _cell_angle_gamma 90.000 _cell_length_a 14.6201 _cell_length_b 11.2600 _cell_length_c 14.7649 _exptl_crystal_F_000 1120.00 _reflns_d_resolution_high 0.7697 _[local]_cod_data_source_file zl2105Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ANDYZn in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 353.33 _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 0 662.42 695.54 15.54 o 6 0 0 142.96 136.24 14.29 o 8 0 0 1165.77 1135.59 26.35 o 10 0 0 7000.77 6825.22 122.18 o 12 0 0 17083.67 16886.96 289.68 o 14 0 0 1544.04 1484.63 72.46 o 16 0 0 639.50 663.26 87.25 o 18 0 0 380.25 429.20 56.56 o 3 1 0 1410.44 1459.94 24.89 o 5 1 0 52.75 50.12 6.31 o 7 1 0 2954.37 2998.71 39.80 o 9 1 0 40.94 40.24 7.16 o 11 1 0 219.77 193.63 10.22 o 13 1 0 111.01 153.15 19.88 o 15 1 0 268.29 322.70 20.81 o 17 1 0 4.85 56.23 72.59 o 0 2 0 8624.38 7291.67 1126.47 o 2 2 0 13490.40 12448.61 151.41 o 4 2 0 16.58 0.50 8.11 o 6 2 0 381.09 419.22 16.67 o 8 2 0 9423.58 9282.57 162.63 o 10 2 0 4324.37 4189.96 70.60 o 12 2 0 11.86 -3.12 20.91 o 14 2 0 190.85 148.00 21.09 o 16 2 0 5.49 1.23 18.73 o 18 2 0 204.08 194.62 61.14 o 1 3 0 2550.88 2632.35 45.38 o 3 3 0 21751.55 21936.78 265.97 o 5 3 0 15283.52 14256.84 175.40 o 7 3 0 2928.17 2574.05 83.47 o 9 3 0 35.92 6.57 12.63 o 11 3 0 485.77 531.14 21.86 o 13 3 0 132.73 122.05 23.75 o 15 3 0 1643.27 1598.35 39.74 o 17 3 0 121.09 100.40 26.95 o 0 4 0 1139.77 1080.86 35.09 o 2 4 0 41.68 34.18 6.64 o 4 4 0 100.74 99.27 10.55 o 6 4 0 3157.50 3386.00 48.73 o 8 4 0 4.91 -12.93 19.18 o 10 4 0 75.60 118.53 22.39 o 12 4 0 2.17 21.48 31.34 o 14 4 0 71.55 88.62 29.17 o 16 4 0 8.45 12.59 25.08 o 1 5 0 1591.00 1566.87 32.48 o 3 5 0 8115.43 7710.10 146.84 o 5 5 0 25886.53 25089.53 306.50 o 7 5 0 12364.35 11881.16 149.24 o 9 5 0 160.31 145.88 23.14 o 11 5 0 7.50 -6.18 17.97 o 13 5 0 408.94 428.31 24.76 o 15 5 0 601.75 662.76 30.54 o 17 5 0 212.89 214.74 26.01 o 0 6 0 1029.08 894.64 36.84 o 2 6 0 102.98 152.40 11.32 o 4 6 0 2870.54 3023.14 48.78 o 6 6 0 3324.55 3283.40 82.16 o 8 6 0 5648.71 5617.74 82.62 o 10 6 0 908.71 913.17 45.32 o 12 6 0 108.71 78.60 18.44 o 14 6 0 243.85 221.47 25.98 o 16 6 0 20.29 27.28 29.77 o 1 7 0 78.27 26.66 18.22 o 3 7 0 1244.61 1142.94 25.35 o 5 7 0 7.94 11.79 21.06 o 7 7 0 142.50 100.25 10.23 o 9 7 0 504.63 480.61 21.91 o 11 7 0 2.37 -0.39 27.54 o 13 7 0 534.25 552.02 28.31 o 15 7 0 225.98 288.58 27.64 o 0 8 0 20172.63 20587.80 456.37 o 2 8 0 12811.22 12849.87 181.63 o 4 8 0 1056.59 1022.03 25.27 o 6 8 0 130.06 118.66 14.95 o 8 8 0 1301.60 1245.44 37.04 o 10 8 0 4045.37 4096.48 94.81 o 12 8 0 1664.53 1689.96 46.56 o 14 8 0 384.93 408.78 27.31 o 1 9 0 384.05 344.72 29.66 o 3 9 0 393.77 375.01 18.07 o 5 9 0 311.16 326.93 17.38 o 7 9 0 99.75 65.38 17.03 o 9 9 0 15.12 5.77 17.82 o 11 9 0 1.59 -7.97 31.74 o 13 9 0 133.51 199.02 40.49 o 0 10 0 1982.13 1935.44 89.29 o 2 10 0 769.20 742.13 30.67 o 4 10 0 276.50 267.46 17.44 o 6 10 0 13.26 10.82 16.87 o 8 10 0 1609.21 1491.14 24.76 o 10 10 0 1087.02 1053.24 35.43 o 12 10 0 59.88 -8.40 30.96 o 1 11 0 450.93 462.76 21.39 o 3 11 0 164.50 156.07 20.03 o 5 11 0 640.05 644.57 20.26 o 7 11 0 308.48 329.18 20.41 o 9 11 0 40.13 6.10 14.48 o 11 11 0 99.64 65.04 31.39 o 0 12 0 11.06 35.04 32.56 o 2 12 0 153.02 171.13 20.19 o 4 12 0 287.18 277.62 29.00 o 6 12 0 37.48 4.93 19.56 o 8 12 0 5.79 15.47 18.63 o 10 12 0 15.36 2.48 58.66 o 1 13 0 133.12 142.82 16.35 o 3 13 0 424.28 390.46 24.85 o 5 13 0 1844.04 1996.36 36.96 o 7 13 0 1239.13 1413.89 57.86 o 0 14 0 13.42 20.88 21.64 o 2 14 0 25.67 40.48 27.93 o 4 14 0 204.36 182.52 33.89 o -17 1 1 96.56 101.98 17.60 o -15 1 1 24.98 33.98 9.30 o -13 1 1 246.25 222.44 10.85 o -11 1 1 6450.67 6282.81 80.84 o -9 1 1 12135.31 12188.73 147.96 o -7 1 1 1533.72 1676.85 39.29 o -5 1 1 2208.52 2054.94 40.45 o -3 1 1 24324.28 24471.19 353.60 o 3 1 1 2344.53 1864.76 27.11 o 5 1 1 37.45 21.16 7.15 o 7 1 1 3012.87 2973.30 50.63 o 9 1 1 6873.96 6476.35 89.46 o 11 1 1 1139.97 1073.12 23.46 o 13 1 1 452.78 418.24 15.65 o 15 1 1 60.94 95.41 12.88 o 17 1 1 590.77 603.34 19.71 o -18 2 1 25.85 21.33 18.65 o -16 2 1 218.05 194.31 18.78 o -14 2 1 3983.31 4246.89 76.45 o -12 2 1 1815.89 1911.35 40.80 o -10 2 1 583.59 522.40 14.86 o -8 2 1 3262.85 3326.53 74.25 o -6 2 1 7297.09 7053.25 97.30 o -4 2 1 1116.59 1110.20 21.40 o -2 2 1 15451.42 15099.89 176.28 o 0 2 1 16289.05 16513.12 220.31 o 2 2 1 44203.23 40814.89 1249.29 o 4 2 1 17288.45 16664.21 204.49 o 6 2 1 1343.56 1280.90 19.59 o 8 2 1 51.40 13.00 14.41 o 10 2 1 18.60 14.93 17.19 o 12 2 1 3097.24 3066.21 49.24 o 14 2 1 2315.51 2381.96 45.25 o 16 2 1 472.90 434.23 34.67 o 18 2 1 1.62 13.34 28.09 o -17 3 1 162.97 233.41 36.70 o -15 3 1 2.11 -20.42 27.36 o -13 3 1 6.53 -14.86 16.07 o -11 3 1 63.05 18.66 20.08 o -9 3 1 510.39 428.33 20.57 o -7 3 1 9539.59 9542.36 180.22 o -5 3 1 2033.62 1900.49 31.10 o -3 3 1 6425.87 6672.39 76.94 o -1 3 1 14983.32 15925.60 243.79 o 1 3 1 2309.44 2594.82 50.89 o 3 3 1 4241.24 4845.65 56.44 o 5 3 1 11422.10 11564.86 174.27 o 7 3 1 1931.01 1774.19 82.80 o 9 3 1 6464.92 6666.19 149.17 o 11 3 1 729.47 762.94 33.83 o 13 3 1 403.73 411.48 29.22 o 15 3 1 9.37 -12.58 24.10 o 17 3 1 164.28 206.70 23.22 o -18 4 1 366.39 343.88 30.98 o -16 4 1 1051.56 1163.67 42.34 o -14 4 1 765.82 761.71 29.87 o -12 4 1 517.69 510.06 27.61 o -10 4 1 238.37 205.78 23.10 o -8 4 1 2787.54 2964.48 52.28 o -6 4 1 48279.39 47584.45 924.14 o -4 4 1 36218.73 34700.54 385.31 o -2 4 1 1603.78 1398.87 40.66 o 0 4 1 11516.45 12218.86 189.91 o 2 4 1 26.59 40.81 6.83 o 4 4 1 6706.78 6610.12 76.75 o 6 4 1 14435.66 13596.38 180.64 o 8 4 1 5909.02 5688.61 111.79 o 10 4 1 1424.22 1466.96 37.30 o 12 4 1 2029.66 2126.88 59.43 o 14 4 1 256.43 272.18 23.26 o 16 4 1 12.58 20.45 18.64 o -17 5 1 53.63 65.72 30.69 o -15 5 1 0.88 -1.51 44.86 o -13 5 1 200.10 191.14 18.95 o -11 5 1 182.72 143.42 20.04 o -9 5 1 60.96 60.75 10.48 o -7 5 1 2335.54 2211.54 34.80 o -5 5 1 1191.11 1101.26 20.95 o -3 5 1 2991.16 2954.70 47.13 o -1 5 1 784.27 847.63 23.34 o 1 5 1 1163.04 1189.25 28.12 o 3 5 1 10.13 3.43 7.31 o 5 5 1 1815.94 1765.17 26.99 o 7 5 1 1124.96 985.95 21.53 o 9 5 1 2328.70 2459.39 49.05 o 11 5 1 70.06 67.65 30.52 o 13 5 1 0.89 6.09 15.88 o 15 5 1 1.43 4.07 24.82 o 17 5 1 83.44 132.88 26.65 o -16 6 1 485.33 504.85 30.62 o -14 6 1 694.33 712.09 31.39 o -12 6 1 756.29 813.24 45.80 o -10 6 1 66.52 90.07 25.78 o -8 6 1 39.35 14.54 14.29 o -6 6 1 5783.72 5620.44 78.97 o -4 6 1 2668.20 2674.82 44.73 o -2 6 1 2046.70 2126.85 44.00 o 0 6 1 1842.00 1960.86 41.15 o 2 6 1 5810.44 5432.88 80.13 o 4 6 1 8179.57 7741.28 110.64 o 6 6 1 556.18 504.29 12.24 o 8 6 1 79.42 7.14 15.97 o 10 6 1 197.11 191.27 35.49 o 12 6 1 1041.70 1104.05 38.14 o 14 6 1 1164.72 1108.68 36.70 o 16 6 1 179.78 199.42 26.03 o -15 7 1 6.13 14.05 35.46 o -13 7 1 358.41 442.81 27.81 o -11 7 1 2010.51 2039.90 67.96 o -9 7 1 2555.79 2582.81 50.01 o -7 7 1 311.01 318.43 16.13 o -5 7 1 1298.75 1244.92 23.88 o -3 7 1 1350.04 1232.16 40.00 o -1 7 1 5981.14 5507.03 95.86 o 1 7 1 9947.00 10434.10 169.15 o 3 7 1 183.98 206.82 17.42 o 5 7 1 342.06 352.58 16.83 o 7 7 1 4377.37 4214.62 61.69 o 9 7 1 3227.17 3267.69 62.92 o 11 7 1 128.05 153.47 19.26 o 13 7 1 71.53 143.85 30.69 o 15 7 1 135.73 174.28 25.47 o -14 8 1 10.27 11.15 19.61 o -12 8 1 99.39 149.72 78.84 o -10 8 1 5.80 -8.03 14.22 o -8 8 1 80.06 62.85 12.95 o -6 8 1 231.19 233.36 12.80 o -4 8 1 129.87 119.08 14.23 o -2 8 1 367.11 420.52 26.19 o 0 8 1 286.77 282.08 32.05 o 2 8 1 448.67 483.81 18.97 o 4 8 1 197.95 179.67 12.70 o 6 8 1 20.40 12.46 12.58 o 8 8 1 8.12 -3.83 11.55 o 10 8 1 88.73 63.74 22.90 o 12 8 1 91.41 105.32 26.61 o 14 8 1 99.60 21.53 58.54 o -13 9 1 642.75 721.28 35.55 o -11 9 1 1823.70 1818.82 60.44 o -9 9 1 1230.18 1202.06 31.27 o -7 9 1 51.88 21.55 16.19 o -5 9 1 3202.13 3060.87 47.95 o -3 9 1 95.95 130.44 19.02 o -1 9 1 8395.08 8391.06 142.55 o 1 9 1 7115.88 7027.85 122.56 o 3 9 1 654.82 636.03 39.66 o 5 9 1 604.29 610.32 28.60 o 7 9 1 50.53 38.63 13.17 o 9 9 1 722.20 690.38 33.30 o 11 9 1 283.70 325.72 43.41 o 13 9 1 52.25 53.09 37.13 o -12 10 1 604.94 546.29 39.35 o -10 10 1 964.09 957.32 26.84 o -8 10 1 161.23 175.26 11.68 o -6 10 1 361.30 346.47 15.88 o -4 10 1 26.61 12.35 16.58 o -2 10 1 985.71 970.30 28.77 o 0 10 1 2039.76 2102.65 52.69 o 2 10 1 3893.47 3954.47 72.56 o 4 10 1 3515.73 3589.40 55.51 o 6 10 1 174.24 169.85 17.19 o 8 10 1 144.56 117.90 17.17 o 10 10 1 65.16 35.15 23.39 o 12 10 1 396.39 440.13 61.88 o -11 11 1 16.53 22.54 29.40 o -9 11 1 621.08 619.29 35.64 o -7 11 1 122.07 109.44 14.56 o -5 11 1 79.39 95.54 15.08 o -3 11 1 419.11 431.15 19.70 o -1 11 1 231.04 208.31 30.51 o 1 11 1 16.72 19.75 32.28 o 3 11 1 15.68 12.12 15.81 o 5 11 1 26.76 42.53 18.96 o 7 11 1 833.30 877.48 25.51 o 9 11 1 586.08 608.84 19.38 o 11 11 1 30.88 36.08 55.44 o -10 12 1 66.57 49.02 61.14 o -8 12 1 295.65 361.13 40.31 o -6 12 1 2245.29 2336.68 42.84 o -4 12 1 2176.74 2111.09 40.51 o -2 12 1 63.63 12.86 20.58 o 0 12 1 54.09 69.77 17.97 o 2 12 1 493.53 495.07 35.62 o 4 12 1 735.56 733.64 30.86 o 6 12 1 1025.21 1014.78 33.80 o 8 12 1 436.98 416.10 19.43 o 10 12 1 20.86 86.92 78.84 o -7 13 1 46.77 92.33 55.57 o -5 13 1 161.49 127.00 35.00 o -3 13 1 140.45 179.87 22.22 o -1 13 1 83.70 54.05 16.39 o 1 13 1 6.74 16.67 20.60 o 3 13 1 0.84 17.59 24.45 o 5 13 1 56.53 -22.17 27.29 o 7 13 1 53.72 19.24 21.49 o -4 14 1 148.90 163.72 34.14 o -2 14 1 30.43 29.36 17.89 o 0 14 1 1.78 -15.06 38.22 o 2 14 1 142.60 98.74 27.16 o 4 14 1 414.46 314.90 39.43 o -18 0 2 1.79 9.03 17.33 o -16 0 2 406.99 398.78 19.81 o -14 0 2 519.77 493.60 20.73 o -12 0 2 8531.17 8472.99 151.24 o -10 0 2 12644.65 12471.95 215.39 o -8 0 2 5645.34 5311.44 169.55 o -6 0 2 1367.64 1536.00 42.18 o -4 0 2 8589.62 8708.42 181.02 o -2 0 2 9278.50 10155.35 204.59 o 2 0 2 47949.49 44730.86 1841.50 o 4 0 2 9360.79 8716.52 137.31 o 6 0 2 6565.79 6487.67 97.40 o 8 0 2 4672.68 4625.27 83.66 o 10 0 2 509.03 478.81 25.62 o 12 0 2 5608.45 5735.42 293.00 o 14 0 2 1839.69 1817.63 116.21 o 16 0 2 1524.46 1549.11 52.47 o 18 0 2 218.92 254.70 64.97 o -17 1 2 13.85 1.80 20.55 o -15 1 2 8.29 11.23 10.74 o -13 1 2 459.72 444.81 24.13 o -11 1 2 1391.60 1410.64 27.56 o -9 1 2 1405.50 1404.71 28.94 o -7 1 2 6740.94 7104.91 110.14 o -5 1 2 229.35 320.69 11.45 o -3 1 2 3822.82 4329.66 52.30 o 1 1 2 1541.54 1940.15 25.49 o 3 1 2 23406.11 23482.44 255.65 o 5 1 2 13082.61 13470.78 159.27 o 7 1 2 388.69 366.23 10.28 o 9 1 2 442.46 404.05 13.30 o 11 1 2 1790.62 1761.59 32.21 o 13 1 2 614.92 635.42 18.93 o 15 1 2 412.07 373.91 20.50 o 17 1 2 95.35 102.43 14.23 o -18 2 2 143.42 200.78 27.61 o -16 2 2 207.59 237.33 20.56 o -14 2 2 188.69 227.41 15.94 o -12 2 2 1408.10 1323.43 30.80 o -10 2 2 436.70 448.34 18.82 o -8 2 2 718.38 781.27 25.92 o -6 2 2 6311.61 6029.97 84.39 o -4 2 2 38961.97 36671.88 446.86 o -2 2 2 600.15 481.99 9.96 o 0 2 2 5605.58 6150.18 92.49 o 2 2 2 7451.29 7238.93 87.37 o 4 2 2 2630.05 2922.76 38.05 o 6 2 2 16741.06 16466.33 195.61 o 8 2 2 17840.76 17610.32 209.89 o 10 2 2 1460.80 1368.61 25.78 o 12 2 2 3.10 9.85 13.41 o 14 2 2 131.67 130.46 13.68 o 16 2 2 131.41 150.91 19.15 o -17 3 2 625.99 699.38 53.21 o -15 3 2 1215.91 1285.86 36.50 o -13 3 2 887.30 912.78 28.28 o -11 3 2 133.88 98.75 13.78 o -9 3 2 4180.55 4016.60 61.40 o -7 3 2 10256.45 9940.37 136.27 o -5 3 2 11600.03 12001.97 161.01 o -3 3 2 663.52 631.95 12.21 o -1 3 2 14827.47 15049.45 222.96 o 1 3 2 10399.96 9873.58 150.46 o 3 3 2 36051.16 34685.30 412.04 o 5 3 2 12241.03 12854.86 192.79 o 7 3 2 202.82 258.15 13.89 o 9 3 2 449.68 403.16 12.18 o 11 3 2 4386.47 4333.55 82.04 o 13 3 2 3651.21 3606.82 66.74 o 15 3 2 191.87 141.37 20.97 o 17 3 2 82.98 91.05 25.15 o -18 4 2 8.74 -30.05 30.05 o -16 4 2 104.92 48.90 21.69 o -14 4 2 66.88 16.58 25.37 o -12 4 2 121.66 145.99 21.36 o -10 4 2 42.13 23.42 14.08 o -8 4 2 72.30 55.72 10.58 o -6 4 2 36.97 75.15 13.36 o -4 4 2 0.17 -5.81 12.08 o -2 4 2 638.40 685.82 16.69 o 0 4 2 4392.54 4618.20 67.35 o 2 4 2 109.46 66.02 13.61 o 4 4 2 54.17 59.43 9.49 o 6 4 2 1662.72 1842.15 31.14 o 8 4 2 32.35 19.65 8.23 o 10 4 2 55.87 36.05 31.48 o 12 4 2 132.79 111.38 22.99 o 14 4 2 38.67 -18.79 22.26 o 16 4 2 13.86 -0.96 26.84 o -17 5 2 417.18 399.00 28.79 o -15 5 2 1602.82 1656.82 44.84 o -13 5 2 508.26 477.69 29.10 o -11 5 2 125.72 110.59 10.40 o -9 5 2 1236.20 1196.58 26.33 o -7 5 2 8113.32 8297.37 116.74 o -5 5 2 15477.70 15093.84 476.82 o -3 5 2 3544.16 3570.21 49.32 o -1 5 2 2924.54 3155.06 49.81 o 1 5 2 3790.76 3824.09 58.35 o 3 5 2 12001.33 11846.50 183.02 o 5 5 2 1884.50 1761.16 40.92 o 7 5 2 1246.25 1296.71 25.19 o 9 5 2 1042.37 1057.12 29.79 o 11 5 2 3723.51 3847.36 71.48 o 13 5 2 1587.57 1621.70 83.79 o 15 5 2 120.77 122.77 21.26 o 17 5 2 11.02 37.54 32.34 o -16 6 2 257.88 301.90 27.89 o -14 6 2 153.30 203.46 19.32 o -12 6 2 14.23 0.75 34.60 o -10 6 2 62.04 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