#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/65/2216533.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_2216533_Fobs loop_ _publ_author_name 'Zhao, Kai' 'Yin, Xian-Hong' 'Feng, Yu' 'Zhu, Jie' _publ_section_title ; Bis[3-chloro-6-(3,5-dimethyl-1H-pyrazol-1-yl)picolinato]cadmium(II) tetrahydrate ; _journal_coeditor_code HG2342 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m3023 _journal_volume 63 _journal_year 2007 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 114.745 _cell_angle_beta 102.249 _cell_angle_gamma 96.428 _cell_length_a 10.1790 _cell_length_b 11.4140 _cell_length_c 13.4240 _exptl_crystal_F_000 692.00 _reflns_d_resolution_high 0.8407 _[local]_cod_data_source_file hg2342Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 070928d in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 238.13 _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' 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 1 0 0 0.51 0.75 3.54 o 2 0 0 10175.36 10577.74 183.09 o 3 0 0 281.73 302.61 15.43 o 4 0 0 71.46 51.93 2.84 o 5 0 0 2638.99 2506.09 39.17 o 6 0 0 179.08 158.85 10.37 o 7 0 0 3051.00 3191.64 67.29 o 8 0 0 0.10 -7.94 5.29 o 9 0 0 1659.19 1710.86 45.69 o 10 0 0 156.23 138.03 14.35 o 11 0 0 18.72 11.12 15.33 o -11 1 0 70.29 92.57 19.89 o -10 1 0 177.75 177.41 22.77 o -9 1 0 503.54 501.61 21.48 o -8 1 0 63.82 30.38 7.57 o -7 1 0 2849.12 2950.72 65.14 o -6 1 0 179.55 192.96 8.64 o -5 1 0 1451.94 1431.99 24.47 o -4 1 0 508.35 483.13 10.27 o -3 1 0 274.06 349.34 7.50 o -2 1 0 2965.88 2797.03 40.51 o -1 1 0 3114.88 3477.26 82.37 o 0 1 0 14501.66 16127.94 550.56 o 1 1 0 4202.59 3989.04 57.34 o 2 1 0 36311.27 32969.74 609.90 o 3 1 0 72.14 101.82 6.31 o 4 1 0 4921.33 4822.13 91.22 o 5 1 0 380.30 406.32 14.97 o 6 1 0 26.89 13.84 6.34 o 7 1 0 691.23 666.32 22.95 o 8 1 0 10.91 -3.16 5.90 o 9 1 0 433.22 435.44 21.27 o 10 1 0 75.63 111.99 30.32 o 11 1 0 5.39 -10.71 9.94 o -11 2 0 126.24 103.69 21.10 o -10 2 0 0.78 -8.19 10.72 o -9 2 0 1532.31 1615.93 66.52 o -8 2 0 69.51 62.96 9.16 o -7 2 0 2375.96 2462.72 84.45 o -6 2 0 606.68 544.65 12.92 o -5 2 0 541.66 546.26 12.25 o -4 2 0 8547.36 8335.24 117.13 o -3 2 0 1521.18 1624.11 25.43 o -2 2 0 5736.63 5765.50 96.94 o -1 2 0 211.30 213.54 6.40 o 0 2 0 2748.91 2584.80 44.35 o 1 2 0 4202.32 4662.53 78.05 o 2 2 0 19927.13 19462.32 302.76 o 3 2 0 7404.08 7218.75 102.71 o 4 2 0 1778.11 1939.19 41.79 o 5 2 0 5297.06 5355.66 102.06 o 6 2 0 489.97 410.23 17.14 o 7 2 0 318.19 343.70 16.85 o 8 2 0 153.91 173.15 13.82 o 9 2 0 102.17 101.05 13.35 o 10 2 0 285.97 282.88 18.72 o -11 3 0 584.40 601.98 40.93 o -10 3 0 7.65 1.61 14.06 o -9 3 0 384.38 373.90 29.11 o -8 3 0 64.52 61.04 14.07 o -7 3 0 638.11 617.85 15.07 o -6 3 0 833.36 854.18 17.64 o -5 3 0 1803.75 1685.43 28.31 o -4 3 0 435.17 380.51 8.92 o -3 3 0 259.88 290.45 13.08 o -2 3 0 4745.67 4588.58 111.14 o -1 3 0 222.31 244.53 7.02 o 0 3 0 2075.76 2046.26 36.99 o 1 3 0 357.83 317.70 24.35 o 2 3 0 167.77 220.79 7.84 o 3 3 0 6381.29 6515.40 93.76 o 4 3 0 2834.50 2628.86 49.05 o 5 3 0 351.51 315.13 14.33 o 6 3 0 122.29 128.22 11.19 o 7 3 0 239.20 246.87 15.31 o 8 3 0 4.39 -1.23 7.74 o 9 3 0 18.29 -7.02 7.76 o 10 3 0 108.54 111.62 15.44 o -11 4 0 614.34 620.02 42.43 o -10 4 0 2.47 10.09 13.03 o -9 4 0 435.60 404.40 30.55 o -8 4 0 455.77 376.73 27.67 o -7 4 0 2166.90 2236.19 49.33 o -6 4 0 1947.93 1858.04 31.55 o -5 4 0 0.22 0.64 3.68 o -4 4 0 7939.79 7926.10 132.15 o -3 4 0 0.05 3.95 1.96 o -2 4 0 3950.28 4094.60 70.29 o -1 4 0 2455.28 2245.02 41.01 o 0 4 0 1759.27 1561.23 30.56 o 1 4 0 2392.54 2344.07 43.75 o 2 4 0 3907.36 4130.83 72.89 o 3 4 0 4054.75 4262.12 75.44 o 4 4 0 21.98 17.77 4.49 o 5 4 0 2597.58 2804.73 60.79 o 6 4 0 304.62 323.94 16.97 o 7 4 0 239.77 236.96 15.98 o 8 4 0 42.37 45.64 10.42 o 9 4 0 80.88 79.60 13.14 o 10 4 0 56.37 67.22 13.41 o -11 5 0 362.06 388.54 34.87 o -10 5 0 146.82 137.99 22.54 o -9 5 0 410.70 443.70 32.79 o -8 5 0 182.39 140.08 16.43 o -7 5 0 10.74 7.78 5.79 o -6 5 0 5003.12 5289.15 101.76 o -5 5 0 5.92 -0.98 4.96 o -4 5 0 1109.23 1093.97 36.78 o -3 5 0 69.83 49.40 8.36 o -2 5 0 1690.37 1549.41 30.64 o -1 5 0 191.49 198.06 8.25 o 0 5 0 133.06 102.46 9.80 o 1 5 0 1.21 0.47 3.02 o 2 5 0 722.63 860.19 26.89 o 3 5 0 900.16 920.25 33.46 o 4 5 0 0.28 -4.67 7.78 o 5 5 0 814.99 811.86 36.78 o 6 5 0 0.32 -0.52 11.35 o 7 5 0 146.23 166.98 21.79 o 8 5 0 7.91 3.69 12.45 o 9 5 0 51.38 53.20 17.93 o -11 6 0 594.20 657.26 44.56 o -10 6 0 126.11 118.91 21.96 o -9 6 0 109.06 119.77 19.77 o -8 6 0 648.88 616.74 22.66 o -7 6 0 754.57 735.13 24.59 o -6 6 0 1183.04 1189.17 31.94 o -5 6 0 903.31 855.03 33.55 o -4 6 0 2957.75 2827.38 78.74 o -3 6 0 2314.60 2343.79 44.16 o -2 6 0 2353.76 2351.45 45.04 o -1 6 0 2203.45 2139.66 42.22 o 0 6 0 77.03 83.60 7.47 o 1 6 0 1352.56 1389.52 32.74 o 2 6 0 7.57 6.15 4.45 o 3 6 0 1109.64 1103.67 30.67 o 4 6 0 503.54 516.33 28.07 o 5 6 0 387.72 468.49 28.30 o 6 6 0 132.13 152.80 20.06 o 7 6 0 92.42 118.45 19.66 o 8 6 0 38.13 47.09 16.43 o -11 7 0 181.69 149.17 24.90 o -10 7 0 279.73 298.97 29.28 o -9 7 0 511.61 476.81 21.40 o -8 7 0 551.42 579.40 22.76 o -7 7 0 135.50 124.93 14.53 o -6 7 0 236.22 239.78 18.45 o -5 7 0 117.94 112.11 13.26 o -4 7 0 1221.14 1171.50 42.48 o -3 7 0 533.79 535.41 25.94 o -2 7 0 81.93 69.14 12.13 o -1 7 0 2205.74 2352.55 47.24 o 0 7 0 335.41 300.24 12.88 o 1 7 0 536.49 505.55 17.47 o 2 7 0 1.22 -3.97 5.06 o 3 7 0 411.45 448.82 19.91 o 4 7 0 0.54 -4.09 8.76 o 5 7 0 99.92 94.13 16.77 o 6 7 0 21.08 2.54 12.74 o 7 7 0 20.86 19.14 14.41 o -10 8 0 149.05 178.16 23.92 o -9 8 0 115.23 101.77 12.23 o -8 8 0 1178.04 1237.80 46.58 o -7 8 0 18.05 -0.60 6.27 o -6 8 0 1107.48 1151.21 44.79 o -5 8 0 17.39 4.96 8.13 o -4 8 0 183.48 190.27 17.24 o -3 8 0 2199.59 2140.09 67.33 o -2 8 0 1279.87 1323.51 47.79 o -1 8 0 1339.38 1364.28 32.40 o 0 8 0 63.94 48.78 9.91 o 1 8 0 2278.58 2376.31 50.36 o 2 8 0 184.20 144.78 11.11 o 3 8 0 222.35 231.71 20.41 o 4 8 0 164.59 160.76 20.75 o 5 8 0 92.50 111.30 19.08 o 6 8 0 128.23 164.04 23.17 o 7 8 0 1.79 -8.42 13.03 o -9 9 0 115.91 90.87 14.58 o -8 9 0 346.90 313.89 18.67 o -7 9 0 28.71 31.24 9.28 o -6 9 0 407.57 399.61 26.86 o -4 9 0 649.04 650.22 33.32 o -3 9 0 58.79 37.12 12.16 o -2 9 0 4.75 2.54 8.99 o -1 9 0 347.92 401.17 24.61 o 0 9 0 88.92 91.18 15.71 o 1 9 0 268.13 313.19 16.04 o 2 9 0 0.36 7.19 7.36 o 3 9 0 269.81 295.05 24.56 o 4 9 0 4.30 -13.43 9.80 o 5 9 0 23.68 46.57 16.72 o -8 10 0 336.95 346.93 26.63 o -7 10 0 255.46 246.12 23.46 o -6 10 0 404.05 384.68 27.55 o -5 10 0 68.14 79.37 15.85 o -4 10 0 300.08 294.54 24.04 o -3 10 0 178.84 169.46 19.02 o -2 10 0 51.80 51.13 14.12 o -1 10 0 106.35 118.68 17.81 o 0 10 0 213.28 181.62 19.37 o 1 10 0 52.96 98.95 11.67 o 2 10 0 95.25 95.86 16.60 o 3 10 0 210.86 241.68 22.88 o 4 10 0 56.75 42.08 15.27 o -7 11 0 1.13 -3.69 9.57 o -6 11 0 3.12 -4.55 10.66 o -5 11 0 143.96 129.46 19.60 o -4 11 0 289.10 283.70 25.82 o -3 11 0 152.46 160.18 22.37 o -2 11 0 1.11 -15.13 10.09 o -1 11 0 2.21 -7.84 10.49 o 0 11 0 69.22 54.47 14.93 o 1 11 0 29.27 26.00 13.60 o -5 12 0 22.83 38.73 14.41 o -4 12 0 8.49 4.90 12.85 o -3 12 0 333.05 338.57 27.90 o -2 12 0 5.21 10.37 13.08 o -1 12 0 116.27 133.15 20.35 o 0 12 0 24.66 8.53 13.37 o 0 -12 1 26.83 31.07 14.01 o 1 -12 1 3.79 7.49 12.33 o 2 -12 1 415.19 440.42 30.44 o 3 -12 1 11.56 15.51 13.26 o 4 -12 1 405.48 437.07 30.67 o 5 -12 1 2.97 -9.05 11.13 o 6 -12 1 30.27 35.56 15.27 o -3 -11 1 18.89 20.63 13.83 o -1 -11 1 13.87 16.20 12.57 o 0 -11 1 31.30 8.65 13.31 o 1 -11 1 47.47 49.63 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634.10 654.78 33.55 o 8 -9 1 5.11 -10.24 6.83 o 9 -9 1 190.71 208.80 26.11 o -7 -8 1 77.39 87.50 18.62 o -6 -8 1 17.44 40.40 14.76 o -5 -8 1 192.43 183.41 21.21 o -4 -8 1 101.73 116.43 18.22 o -3 -8 1 422.79 432.06 26.11 o -2 -8 1 489.94 499.11 18.25 o -1 -8 1 133.55 125.73 10.47 o 0 -8 1 1793.25 1826.51 40.06 o 1 -8 1 63.80 100.62 8.95 o 2 -8 1 1331.98 1331.58 47.15 o 3 -8 1 733.16 794.10 34.87 o 4 -8 1 194.96 156.61 16.66 o 5 -8 1 1800.91 1691.74 56.72 o 6 -8 1 5.85 -6.51 8.42 o 7 -8 1 757.06 771.43 39.40 o 8 -8 1 687.10 702.02 26.25 o 9 -8 1 541.10 613.56 25.14 o 10 -8 1 172.76 173.66 23.58 o -8 -7 1 71.69 69.57 18.62 o -7 -7 1 92.13 90.90 18.33 o -6 -7 1 7.25 10.66 11.59 o -5 -7 1 9.76 -5.71 9.22 o -4 -7 1 46.52 91.88 15.68 o -3 -7 1 47.38 45.52 13.23 o -2 -7 1 958.19 1013.48 26.22 o -1 -7 1 35.04 34.29 6.09 o 0 -7 1 207.50 178.99 9.91 o 1 -7 1 717.88 717.01 19.28 o 2 -7 1 91.49 84.09 6.39 o 3 -7 1 1081.32 1006.64 37.53 o 4 -7 1 687.92 823.73 33.55 o 5 -7 1 228.95 237.93 17.41 o 6 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o 0 -2 1 6646.90 6720.26 110.38 o 1 -2 1 9380.07 8744.02 202.56 o 2 -2 1 461.76 348.47 7.85 o 3 -2 1 3521.01 3719.83 92.14 o 4 -2 1 1999.25 1766.14 28.47 o 5 -2 1 4747.47 4809.05 70.66 o 6 -2 1 2886.31 2875.93 45.56 o 7 -2 1 195.65 207.80 17.81 o 8 -2 1 870.84 950.42 28.45 o 9 -2 1 67.96 76.78 16.72 o 10 -2 1 641.25 605.38 39.77 o 11 -2 1 43.59 57.75 17.64 o -11 -1 1 83.68 80.02 13.65 o -10 -1 1 146.12 142.60 22.08 o -9 -1 1 46.74 46.72 10.16 o -8 -1 1 318.73 289.61 16.34 o -7 -1 1 0.57 -3.67 5.88 o -6 -1 1 1631.72 1772.13 41.11 o -5 -1 1 49.26 51.84 6.51 o -4 -1 1 7214.66 7033.95 218.38 o -3 -1 1 33.76 28.75 3.65 o -2 -1 1 10.01 23.39 2.90 o -1 -1 1 12649.67 12390.92 284.88 o 0 -1 1 752.76 1138.87 28.53 o 1 -1 1 27.50 12.54 4.32 o 2 -1 1 1419.14 1294.61 20.32 o 3 -1 1 2890.01 2905.32 42.93 o 4 -1 1 401.93 395.41 9.04 o 5 -1 1 300.86 293.32 8.06 o 6 -1 1 1394.89 1364.60 33.36 o 7 -1 1 1.64 -2.03 5.14 o 8 -1 1 1258.53 1269.56 59.29 o 9 -1 1 92.66 103.33 11.97 o 10 -1 1 82.04 99.14 19.43 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